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-21068
|
[
"Ca",
"In"
] |
[
20,
20,
49,
49,
49,
49
] | 6
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
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],
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0.5494871735572815
],
[
0.6666666865348816,
0.3333333432674408,
0.04948719963431358
]
] |
{
"a": 4.903350353240967,
"b": 4.903350353240967,
"c": 7.811426162719727,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaIn2
|
hard_negative
| false
| null | 0
| 0
| -0.589382
| true
|
[
"metallic"
] | null |
mp-21078
|
[
"Fe",
"Ge"
] |
[
26,
26,
26,
26,
26,
26,
32,
32
] | 8
| 2
|
[
[
0.8390504121780396,
0.6781008839607239,
0.25
],
[
0.16094955801963806,
0.8390504121780396,
0.75
],
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0.6781008839607239,
0.8390504121780396,
0.75
],
[
0.3218991160392761,
0.16094955801963806,
0.25
],
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0.8390504121780396,
0.16094955801963806,
0.25
],
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0.16094955801963806,
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0.75
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0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
]
] |
{
"a": 5.174945831298828,
"b": 5.174945831298828,
"c": 4.222447395324707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Fe3Ge
|
hard_negative
| false
| null | 0
| 0.027524
| -0.129163
| true
|
[
"metallic"
] | null |
mp-21092
|
[
"Ni",
"In"
] |
[
49,
49,
28,
28,
28,
28
] | 6
| 2
|
[
[
0.6666666865348816,
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0.25
],
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0.3333333432674408,
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
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0.25
]
] |
{
"a": 4.3073601722717285,
"b": 4.3073601722717285,
"c": 5.253157138824463,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
InNi2
|
hard_negative
| false
| null | 0
| 0.100426
| -0.041711
| true
|
[
"metallic"
] | null |
mp-21170
|
[
"K",
"Pb"
] |
[
19,
19,
19,
19,
82,
82,
82,
82,
82,
82,
82,
82
] | 12
| 2
|
[
[
0.3333333432674408,
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[
0,
0,
0
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[
0,
0,
0.5
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[
0.8314134478569031,
0.6628268957138062,
0.25
],
[
0.16858655214309692,
0.8314134478569031,
0.75
],
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0.6628268957138062,
0.8314134478569031,
0.75
],
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0.33717310428619385,
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0.25
],
[
0.8314134478569031,
0.16858655214309692,
0.25
],
[
0.16858655214309692,
0.33717310428619385,
0.75
]
] |
{
"a": 6.781056880950928,
"b": 6.781056880950928,
"c": 10.570134162902832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KPb2
|
hard_negative
| false
| null | 0
| 0.002547
| -0.252857
| true
|
[
"metallic"
] | null |
mp-21294
|
[
"Y",
"In"
] |
[
39,
39,
39,
39,
49,
49
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 5.394186019897461,
"b": 5.394186019897461,
"c": 6.770357131958008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Y2In
|
hard_negative
| false
| null | 0
| 0
| -0.494576
| true
|
[
"metallic"
] | null |
mp-21295
|
[
"In",
"Nd"
] |
[
60,
60,
60,
60,
49,
49
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
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0.75
],
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[
0,
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0
],
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0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.573419094085693,
"b": 5.573419094085693,
"c": 6.93966817855835,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Nd2In
|
hard_negative
| false
| null | 0
| 0
| -0.473267
| true
|
[
"metallic"
] | null |
mp-21349
|
[
"Ga",
"Pu"
] |
[
94,
94,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.853411853313446,
0.7068237066268921,
0.25
],
[
0.14658816158771515,
0.853411853313446,
0.75
],
[
0.14658816158771515,
0.2931763231754303,
0.75
],
[
0.853411853313446,
0.14658816158771515,
0.25
],
[
0.2931763231754303,
0.14658816158771515,
0.25
],
[
0.7068237066268921,
0.853411853313446,
0.75
]
] |
{
"a": 6.291043758392334,
"b": 6.291043758392334,
"c": 4.5315728187561035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuGa3
|
hard_negative
| false
| null | 0
| 0
| -0.498809
| true
|
[
"metallic"
] | null |
mp-21351
|
[
"In",
"Dy"
] |
[
66,
66,
66,
66,
49,
49
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.366890907287598,
"b": 5.366890907287598,
"c": 6.708942413330078,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Dy2In
|
hard_negative
| false
| null | 0
| 0
| -0.481884
| true
|
[
"metallic"
] | null |
mp-21393
|
[
"Al",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
13,
13
] | 8
| 2
|
[
[
0.8192876577377319,
0.6385753154754639,
0.25
],
[
0.18071234226226807,
0.8192876577377319,
0.75
],
[
0.6385753154754639,
0.8192876577377319,
0.75
],
[
0.36142468452453613,
0.18071234226226807,
0.25
],
[
0.8192876577377319,
0.18071234226226807,
0.25
],
[
0.18071234226226807,
0.36142468452453613,
0.75
],
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0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 6.763405799865723,
"b": 6.763405799865723,
"c": 5.335696220397949,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce3Al
|
hard_negative
| false
| null | 0
| 0.021492
| -0.213944
| true
|
[
"metallic"
] | null |
mp-21486
|
[
"In",
"Tm"
] |
[
69,
69,
69,
69,
49,
49
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 5.284499645233154,
"b": 5.284499645233154,
"c": 6.62983512878418,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tm2In
|
hard_negative
| false
| null | 0
| 0
| -0.457451
| true
|
[
"metallic"
] | null |
mp-2157
|
[
"Co",
"W"
] |
[
27,
27,
27,
27,
27,
27,
74,
74
] | 8
| 2
|
[
[
0.8371783494949341,
0.6743567585945129,
0.25
],
[
0.16282163560390472,
0.8371783494949341,
0.75
],
[
0.6743567585945129,
0.8371783494949341,
0.75
],
[
0.32564327120780945,
0.16282163560390472,
0.25
],
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0.8371783494949341,
0.16282163560390472,
0.25
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0.16282163560390472,
0.32564327120780945,
0.75
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0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 5.055160045623779,
"b": 5.055160045623779,
"c": 4.11713171005249,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Co3W
|
hard_negative
| false
| null | 0
| 0.108725
| 0.108725
| true
|
[
"metallic"
] | null |
mp-2187
|
[
"Ti",
"Sb"
] |
[
22,
22,
51,
51
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.062980651855469,
"b": 4.062980651855469,
"c": 6.170496940612793,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiSb
|
hard_negative
| false
| null | 0
| 0
| -0.553937
| true
|
[
"metallic"
] | null |
mp-2189
|
[
"Cr",
"Se"
] |
[
24,
24,
34,
34
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.77654767036438,
"b": 3.77654767036438,
"c": 6.136054992675781,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CrSe
|
hard_negative
| false
| null | 0
| 0.136845
| -0.538512
| true
|
[
"metallic"
] | null |
mp-22138
|
[
"Cd",
"Gd"
] |
[
64,
64,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.15981212258338928,
0.31962424516677856,
0.75
],
[
0.8401878476142883,
0.15981212258338928,
0.25
],
[
0.8401878476142883,
0.6803757548332214,
0.25
],
[
0.15981212258338928,
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0.75
],
[
0.6803757548332214,
0.8401878476142883,
0.75
],
[
0.31962424516677856,
0.15981212258338928,
0.25
]
] |
{
"a": 6.647939205169678,
"b": 6.647939205169678,
"c": 4.960371017456055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GdCd3
|
hard_negative
| false
| null | 0
| 0
| -0.296545
| true
|
[
"metallic"
] | null |
mp-2214
|
[
"Mg",
"Tm"
] |
[
69,
69,
69,
69,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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0.6666666865348816,
0.3333333432674408,
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0.6666666865348816,
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0.3333333432674408,
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0.8284033536911011,
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0.75
],
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0.17159664630889893,
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0.25
],
[
0.6568067073822021,
0.8284033536911011,
0.25
],
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0.34319329261779785,
0.17159664630889893,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
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[
0.17159664630889893,
0.34319329261779785,
0.25
],
[
0.8284033536911011,
0.17159664630889893,
0.75
]
] |
{
"a": 5.96441125869751,
"b": 5.96441125869751,
"c": 9.73498821258545,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmMg2
|
hard_negative
| false
| null | 0
| 0.002276
| -0.061063
| true
|
[
"metallic"
] | null |
mp-2215
|
[
"Hg",
"Th"
] |
[
90,
90,
80,
80,
80,
80
] | 6
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
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0.6666666865348816,
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0.6666666865348816,
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0.956126868724823
],
[
0.3333333432674408,
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]
] |
{
"a": 4.878499507904053,
"b": 4.878499507904053,
"c": 7.561219692230225,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ThHg2
|
hard_negative
| false
| null | 0
| 0
| -0.350546
| true
|
[
"metallic"
] | null |
mp-2216
|
[
"Co",
"Ce"
] |
[
58,
58,
58,
58,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38
| 2
|
[
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0,
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[
0,
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[
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0.8326669931411743,
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0.8326669931411743,
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0,
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0.5
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[
0.5,
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0
],
[
0.5,
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0
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[
0.5,
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[
0.5,
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0,
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0.6720110177993774,
0.25
],
[
0.3763880133628845,
0.32798901200294495,
0.75
],
[
0.6720110177993774,
0.048399001359939575,
0.75
],
[
0.048399001359939575,
0.6720110177993774,
0.25
],
[
0.6236119866371155,
0.9516010284423828,
0.25
],
[
0.048399001359939575,
0.3763880133628845,
0.25
],
[
0.32798901200294495,
0.3763880133628845,
0.25
],
[
0.6720110177993774,
0.6236119866371155,
0.75
],
[
0.9516010284423828,
0.32798901200294495,
0.75
],
[
0.3763880133628845,
0.048399001359939575,
0.75
],
[
0.8326669931411743,
0.6653339862823486,
0.47683998942375183
],
[
0.16733300685882568,
0.8326669931411743,
0.9768400192260742
],
[
0.6653339862823486,
0.8326669931411743,
0.9768400192260742
],
[
0.33466601371765137,
0.16733300685882568,
0.47683998942375183
],
[
0.8326669931411743,
0.16733300685882568,
0.47683998942375183
],
[
0.16733300685882568,
0.8326669931411743,
0.5231599807739258
],
[
0.6653339862823486,
0.8326669931411743,
0.5231599807739258
],
[
0.16733300685882568,
0.33466601371765137,
0.9768400192260742
]
] |
{
"a": 8.324848175048828,
"b": 8.324848175048828,
"c": 8.095402717590332,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce2Co17
|
hard_negative
| false
| null | 0
| 0.166219
| 0.092263
| true
|
[
"metallic"
] | null |
mp-22211
|
[
"V",
"Sn"
] |
[
23,
23,
23,
23,
23,
23,
50,
50
] | 8
| 2
|
[
[
0.14971338212490082,
0.29942676424980164,
0.75
],
[
0.850286602973938,
0.14971338212490082,
0.25
],
[
0.850286602973938,
0.700573205947876,
0.25
],
[
0.14971338212490082,
0.850286602973938,
0.75
],
[
0.700573205947876,
0.850286602973938,
0.75
],
[
0.29942676424980164,
0.14971338212490082,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.600940704345703,
"b": 5.600940704345703,
"c": 4.489840030670166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
V3Sn
|
hard_negative
| false
| null | 0
| 0.039792
| -0.060845
| true
|
[
"metallic"
] | null |
mp-2225
|
[
"Be",
"Fe"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
26,
26,
26,
26
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8297112584114075,
0.6594225168228149,
0.25
],
[
0.17028874158859253,
0.8297112584114075,
0.75
],
[
0.6594225168228149,
0.8297112584114075,
0.75
],
[
0.34057748317718506,
0.17028874158859253,
0.25
],
[
0.8297112584114075,
0.17028874158859253,
0.25
],
[
0.17028874158859253,
0.34057748317718506,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.0614679716527462
],
[
0.6666666865348816,
0.3333333432674408,
0.5614679455757141
],
[
0.6666666865348816,
0.3333333432674408,
0.9385320544242859
],
[
0.3333333432674408,
0.6666666865348816,
0.4385320246219635
]
] |
{
"a": 4.18834924697876,
"b": 4.18834924697876,
"c": 6.799267292022705,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be2Fe
|
hard_negative
| false
| null | 0
| 0
| -0.277591
| true
|
[
"metallic"
] | null |
mp-22389
|
[
"Mn",
"Sn"
] |
[
25,
25,
25,
25,
25,
25,
50,
50
] | 8
| 2
|
[
[
0.8380659818649292,
0.6761320233345032,
0.75
],
[
0.3238680064678192,
0.1619340032339096,
0.75
],
[
0.8380659818649292,
0.1619340032339096,
0.75
],
[
0.1619340032339096,
0.3238680064678192,
0.25
],
[
0.6761320233345032,
0.8380659818649292,
0.25
],
[
0.1619340032339096,
0.8380659818649292,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.591070175170898,
"b": 5.591070175170898,
"c": 4.502616882324219,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mn3Sn
|
hard_negative
| false
| null | 0
| 0.175009
| 0.175009
| true
|
[
"metallic"
] | null |
mp-224
|
[
"S",
"W"
] |
[
74,
74,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.6298049688339233
],
[
0.6666666865348816,
0.3333333432674408,
0.12980493903160095
],
[
0.3333333432674408,
0.6666666865348816,
0.8701950311660767
],
[
0.6666666865348816,
0.3333333432674408,
0.37019506096839905
]
] |
{
"a": 3.184222936630249,
"b": 3.184222936630249,
"c": 12.97828197479248,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
WS2
|
general_inorganic
| false
| null | 1.2557
| 0
| -0.88358
| false
|
[
"sulfide"
] | null |
mp-22469
|
[
"Ni",
"In"
] |
[
49,
49,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.15565262734889984,
0.3113052546977997,
0.75
],
[
0.6886947751045227,
0.844347357749939,
0.75
],
[
0.15565262734889984,
0.844347357749939,
0.75
],
[
0.844347357749939,
0.6886947751045227,
0.25
],
[
0.3113052546977997,
0.15565262734889984,
0.25
],
[
0.844347357749939,
0.15565262734889984,
0.25
]
] |
{
"a": 5.29184627532959,
"b": 5.29184627532959,
"c": 4.1811676025390625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
InNi3
|
hard_negative
| false
| null | 0
| 0.059028
| -0.047575
| true
|
[
"metallic"
] | null |
mp-225
|
[
"Zn",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 36
| 2
|
[
[
0.18903079628944397,
0.37806159257888794,
0.25
],
[
0.8109691739082336,
0.18903079628944397,
0.75
],
[
0.37806159257888794,
0.18903079628944397,
0.75
],
[
0.6219384074211121,
0.8109691739082336,
0.25
],
[
0.18903079628944397,
0.8109691739082336,
0.25
],
[
0.8109691739082336,
0.6219384074211121,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.016322819516062737
],
[
0.6666666865348816,
0.3333333432674408,
0.5163227915763855
],
[
0.6666666865348816,
0.3333333432674408,
0.9836772084236145
],
[
0.3333333432674408,
0.6666666865348816,
0.4836771786212921
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5680073499679565,
0.13601469993591309,
0.25
],
[
0.43199265003204346,
0.5680073499679565,
0.75
],
[
0.13601469993591309,
0.5680073499679565,
0.75
],
[
0.8639853000640869,
0.43199265003204346,
0.25
],
[
0.5680073499679565,
0.43199265003204346,
0.25
],
[
0.43199265003204346,
0.8639853000640869,
0.75
],
[
0.8388791680335999,
0.6777583956718445,
0.09250339865684509
],
[
0.16112081706523895,
0.8388791680335999,
0.5925034284591675
],
[
0.6777583956718445,
0.8388791680335999,
0.5925034284591675
],
[
0.3222416341304779,
0.16112081706523895,
0.09250339865684509
],
[
0.8388791680335999,
0.16112081706523895,
0.09250339865684509
],
[
0.16112081706523895,
0.3222416341304779,
0.9074965715408325
],
[
0.16112081706523895,
0.8388791680335999,
0.9074965715408325
],
[
0.16112081706523895,
0.3222416341304779,
0.5925034284591675
],
[
0.6777583956718445,
0.8388791680335999,
0.9074965715408325
],
[
0.3222416341304779,
0.16112081706523895,
0.4074966013431549
],
[
0.8388791680335999,
0.6777583956718445,
0.4074966013431549
],
[
0.8388791680335999,
0.16112081706523895,
0.4074966013431549
]
] |
{
"a": 8.746661186218262,
"b": 8.746661186218262,
"c": 8.907379150390625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErZn5
|
hard_negative
| false
| null | 0
| 0.009617
| -0.307489
| true
|
[
"metallic"
] | null |
mp-22514
|
[
"Mn",
"Sn"
] |
[
25,
25,
25,
25,
50,
50
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.507760047912598,
"b": 4.507760047912598,
"c": 5.494998931884766,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mn2Sn
|
hard_negative
| false
| null | 0
| 0.161253
| 0.161253
| true
|
[
"metallic"
] | null |
mp-2273178
|
[
"As",
"Eu"
] |
[
63,
63,
33,
33
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.61892557144165,
"b": 4.61892557144165,
"c": 6.209005832672119,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
EuAs
|
hard_negative
| false
| null | 0
| 0.002302
| -1.141578
| true
|
[
"metallic"
] | null |
mp-22860
|
[
"I",
"La"
] |
[
57,
57,
53,
53
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.9791035652160645,
"b": 3.9791035652160645,
"c": 9.774255752563477,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaI
|
hard_negative
| false
| null | 0
| 0
| -1.265932
| true
|
[
"halide",
"metallic"
] | null |
mp-22861
|
[
"Ni",
"Bi"
] |
[
28,
28,
83,
83
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.5912957191467285,
"b": 3.5912957191467285,
"c": 7.2470269203186035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NiBi
|
hard_negative
| false
| null | 0
| 0.302736
| 0.302736
| true
|
[
"metallic"
] | null |
mp-22878
|
[
"Mn",
"Bi"
] |
[
25,
25,
83,
83
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.125854015350342,
"b": 4.125854015350342,
"c": 6.914107799530029,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnBi
|
hard_negative
| false
| null | 0
| 0.449063
| 0.449063
| true
|
[
"metallic"
] | null |
mp-2294
|
[
"Al",
"Ir"
] |
[
13,
13,
13,
13,
13,
13,
77,
77
] | 8
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5798906087875366
],
[
0.6666666865348816,
0.3333333432674408,
0.07989057898521423
],
[
0.6666666865348816,
0.3333333432674408,
0.42010942101478577
],
[
0.3333333432674408,
0.6666666865348816,
0.9201093912124634
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.270125865936279,
"b": 4.270125865936279,
"c": 7.740777969360352,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Al3Ir
|
hard_negative
| false
| null | 0
| 0
| -0.766528
| true
|
[
"metallic"
] | null |
mp-23176
|
[
"Cl",
"Sb"
] |
[
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.843306303024292,
0.686612606048584,
0.75
],
[
0.156693696975708,
0.843306303024292,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.9571208953857422
],
[
0.6666666865348816,
0.3333333432674408,
0.4571208953857422
],
[
0.6666666865348816,
0.3333333432674408,
0.04287908971309662
],
[
0.3333333432674408,
0.6666666865348816,
0.5428791046142578
],
[
0.156693696975708,
0.313387393951416,
0.25
],
[
0.843306303024292,
0.156693696975708,
0.75
],
[
0.313387393951416,
0.156693696975708,
0.75
],
[
0.686612606048584,
0.843306303024292,
0.25
]
] |
{
"a": 7.541219234466553,
"b": 7.541219234466553,
"c": 8.058904647827148,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SbCl5
|
general_inorganic
| false
| null | 1.8399
| 0.013814
| -0.71923
| false
|
[
"halide"
] | null |
mp-23188
|
[
"In",
"Bi"
] |
[
49,
49,
49,
49,
83,
83
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.559192180633545,
"b": 5.559192180633545,
"c": 6.508440971374512,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
In2Bi
|
hard_negative
| false
| null | 0
| 0.082222
| 0.034497
| true
|
[
"metallic"
] | null |
mp-2341
|
[
"Li",
"N"
] |
[
3,
3,
3,
3,
3,
3,
7,
7
] | 8
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5769933462142944
],
[
0.6666666865348816,
0.3333333432674408,
0.07699336111545563
],
[
0.6666666865348816,
0.3333333432674408,
0.42300665378570557
],
[
0.3333333432674408,
0.6666666865348816,
0.9230066537857056
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.524076461791992,
"b": 3.524076461791992,
"c": 6.259544849395752,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3N
|
general_inorganic
| true
| 6
| 1.218
| 0.003927
| -0.478574
| false
|
[
"li"
] | null |
mp-2347
|
[
"Ni",
"As"
] |
[
28,
28,
33,
33
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.5190341472625732,
"b": 3.5190341472625732,
"c": 5.684001922607422,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NiAs
|
hard_negative
| false
| null | 0
| 0.343972
| 0.044725
| true
|
[
"metallic"
] | null |
mp-2362521
|
[
"Li",
"Ge"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
32,
32,
32,
32,
32,
32
] | 26
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.017018139362335205
],
[
0.6666666865348816,
0.3333333432674408,
0.9829818606376648
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[
0.6666666865348816,
0.3333333432674408,
0.5170181393623352
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[
0.3333333432674408,
0.6666666865348816,
0.4829818606376648
],
[
0.3333333432674408,
0.6666666865348816,
0.13158206641674042
],
[
0.6666666865348816,
0.3333333432674408,
0.8684179186820984
],
[
0.6666666865348816,
0.3333333432674408,
0.09305322915315628
],
[
0.3333333432674408,
0.6666666865348816,
0.9069467782974243
],
[
0.3333333432674408,
0.6666666865348816,
0.5930532217025757
],
[
0.6666666865348816,
0.3333333432674408,
0.4069467782974243
],
[
0,
0,
0.32422688603401184
],
[
0,
0,
0.6757730841636658
],
[
0,
0,
0.8242269158363342
],
[
0,
0,
0.17577311396598816
],
[
0.3333333432674408,
0.6666666865348816,
0.3684179484844208
],
[
0.6666666865348816,
0.3333333432674408,
0.6315820813179016
],
[
0,
0,
0.0544922798871994
],
[
0,
0,
0.9455077052116394
],
[
0,
0,
0.5544922947883606
],
[
0,
0,
0.4455077052116394
],
[
0.6666666865348816,
0.3333333432674408,
0.1992432028055191
],
[
0.3333333432674408,
0.6666666865348816,
0.8007568120956421
],
[
0.3333333432674408,
0.6666666865348816,
0.6992431879043579
],
[
0.6666666865348816,
0.3333333432674408,
0.3007568120956421
]
] |
{
"a": 4.463248252868652,
"b": 4.463248252868652,
"c": 23.73947525024414,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li9Ge4
|
hard_negative
| true
| 18
| 0
| 0
| -0.347948
| true
|
[
"li",
"metallic"
] | null |
mp-23679
|
[
"H",
"Pu"
] |
[
94,
94,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.9066457748413086
],
[
0.6666666865348816,
0.3333333432674408,
0.4066457748413086
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5933542251586914
],
[
0.6666666865348816,
0.3333333432674408,
0.0933542400598526
]
] |
{
"a": 3.7530205249786377,
"b": 3.7530205249786377,
"c": 6.730465412139893,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuH3
|
hard_negative
| false
| null | 0
| 0
| -0.61637
| true
|
[
"metallic"
] | null |
mp-23759
|
[
"H",
"Sr"
] |
[
38,
38,
1,
1,
1,
1
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.121516704559326,
"b": 4.121516704559326,
"c": 5.676633358001709,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrH2
|
general_inorganic
| false
| null | 1.3011
| 0.045916
| -0.601663
| false
| null | null |
mp-2400
|
[
"Na",
"S"
] |
[
11,
11,
11,
11,
16,
16,
16,
16
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.6441891193389893
],
[
0.6666666865348816,
0.3333333432674408,
0.14418911933898926
],
[
0.6666666865348816,
0.3333333432674408,
0.35581088066101074
],
[
0.3333333432674408,
0.6666666865348816,
0.8558108806610107
]
] |
{
"a": 4.451547145843506,
"b": 4.451547145843506,
"c": 10.175803184509277,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NaS
|
general_inorganic
| false
| null | 1.2348
| 0
| -1.004271
| false
|
[
"sulfide"
] | null |
mp-2406
|
[
"Mg",
"Pd"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
46,
46,
46,
46,
46,
46,
46,
46
] | 28
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.46008867025375366,
0.9201773405075073,
0.25
],
[
0.5399113297462463,
0.46008867025375366,
0.75
],
[
0.9201773405075073,
0.46008867025375366,
0.75
],
[
0.07982262969017029,
0.5399113297462463,
0.25
],
[
0.46008867025375366,
0.5399113297462463,
0.25
],
[
0.5399113297462463,
0.07982262969017029,
0.75
],
[
0.19310185313224792,
0.38620370626449585,
0.9365969896316528
],
[
0.8068981170654297,
0.19310185313224792,
0.43659695982933044
],
[
0.38620370626449585,
0.19310185313224792,
0.43659695982933044
],
[
0.6137962937355042,
0.8068981170654297,
0.9365969896316528
],
[
0.19310185313224792,
0.8068981170654297,
0.9365969896316528
],
[
0.8068981170654297,
0.6137962937355042,
0.06340304017066956
],
[
0.8068981170654297,
0.19310185313224792,
0.06340304017066956
],
[
0.8068981170654297,
0.6137962937355042,
0.43659695982933044
],
[
0.38620370626449585,
0.19310185313224792,
0.06340304017066956
],
[
0.6137962937355042,
0.8068981170654297,
0.5634030103683472
],
[
0.19310185313224792,
0.38620370626449585,
0.5634030103683472
],
[
0.19310185313224792,
0.8068981170654297,
0.5634030103683472
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12252537161111832,
0.24505074322223663,
0.25
],
[
0.8774746060371399,
0.12252537161111832,
0.75
],
[
0.24505074322223663,
0.12252537161111832,
0.75
],
[
0.7549492716789246,
0.8774746060371399,
0.25
],
[
0.12252537161111832,
0.8774746060371399,
0.25
],
[
0.8774746060371399,
0.7549492716789246,
0.75
]
] |
{
"a": 8.63939094543457,
"b": 8.63939094543457,
"c": 8.158567428588867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg5Pd2
|
hard_negative
| false
| null | 0
| 0
| -0.450578
| true
|
[
"metallic"
] | null |
mp-24131
|
[
"H",
"Gd"
] |
[
64,
64,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.9064798355102539
],
[
0.6666666865348816,
0.3333333432674408,
0.4064798355102539
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5935201644897461
],
[
0.6666666865348816,
0.3333333432674408,
0.0935201570391655
]
] |
{
"a": 3.721750497817993,
"b": 3.721750497817993,
"c": 6.7084503173828125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GdH3
|
hard_negative
| false
| null | 0
| 0.00594
| -0.668564
| true
|
[
"metallic"
] | null |
mp-2416214
|
[
"Se",
"Tb"
] |
[
65,
65,
34,
34
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.902026176452637,
"b": 4.902026176452637,
"c": 5.726833343505859,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbSe
|
hard_negative
| false
| null | 0
| 0.232877
| -1.764439
| true
|
[
"metallic"
] | null |
mp-2432
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.43808549642562866
],
[
0.6666666865348816,
0.3333333432674408,
0.9380854964256287
],
[
0.6666666865348816,
0.3333333432674408,
0.5619145035743713
],
[
0.3333333432674408,
0.6666666865348816,
0.061914511024951935
],
[
0.1679989993572235,
0.335997998714447,
0.75
],
[
0.8320009708404541,
0.1679989993572235,
0.25
],
[
0.335997998714447,
0.1679989993572235,
0.25
],
[
0.664002001285553,
0.8320009708404541,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8320009708404541,
0.664002001285553,
0.25
],
[
0.1679989993572235,
0.8320009708404541,
0.75
]
] |
{
"a": 6.275606155395508,
"b": 6.275606155395508,
"c": 9.907173156738281,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaMg2
|
hard_negative
| false
| null | 0
| 0.001181
| -0.116317
| true
|
[
"metallic"
] | null |
mp-24416
|
[
"H",
"Mn"
] |
[
25,
25,
1,
1
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 2.6018223762512207,
"b": 2.6018223762512207,
"c": 5.10250186920166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnH
|
hard_negative
| false
| null | 0
| 0.150346
| 0.141612
| true
|
[
"metallic"
] | null |
mp-24417
|
[
"H",
"Mo"
] |
[
42,
42,
1,
1
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 2.9289777278900146,
"b": 2.9289777278900146,
"c": 5.139776229858398,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MoH
|
hard_negative
| false
| null | 0
| 0.393956
| 0.393956
| true
|
[
"metallic"
] | null |
mp-2454
|
[
"Ti",
"Fe"
] |
[
22,
22,
22,
22,
26,
26,
26,
26,
26,
26,
26,
26
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9396560192108154
],
[
0.3333333432674408,
0.6666666865348816,
0.43965601921081543
],
[
0.3333333432674408,
0.6666666865348816,
0.06034398078918457
],
[
0.6666666865348816,
0.3333333432674408,
0.5603439807891846
],
[
0.8310446739196777,
0.16895534098148346,
0.25
],
[
0.16895534098148346,
0.8310446739196777,
0.75
],
[
0.16895534098148346,
0.3379106819629669,
0.75
],
[
0.3379106819629669,
0.16895534098148346,
0.25
],
[
0.8310446739196777,
0.6620892882347107,
0.25
],
[
0.6620892882347107,
0.8310446739196777,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.8455634117126465,
"b": 4.8455634117126465,
"c": 7.838293552398682,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiFe2
|
hard_negative
| false
| null | 0
| 0
| -0.283385
| true
|
[
"metallic"
] | null |
mp-24809
|
[
"H",
"Ca"
] |
[
20,
20,
1,
1,
1,
1
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.801116704940796,
"b": 3.801116704940796,
"c": 5.34611177444458,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaH2
|
general_inorganic
| false
| null | 0.6536
| 0.060941
| -0.60594
| false
| null | null |
mp-2507
|
[
"S",
"Ga"
] |
[
31,
31,
31,
31,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.32644957304000854
],
[
0.6666666865348816,
0.3333333432674408,
0.8264495730400085
],
[
0.6666666865348816,
0.3333333432674408,
0.6735504269599915
],
[
0.3333333432674408,
0.6666666865348816,
0.17355042695999146
],
[
0.3333333432674408,
0.6666666865348816,
0.8931488990783691
],
[
0.6666666865348816,
0.3333333432674408,
0.39314889907836914
],
[
0.6666666865348816,
0.3333333432674408,
0.10685110092163086
],
[
0.3333333432674408,
0.6666666865348816,
0.6068511009216309
]
] |
{
"a": 3.593247413635254,
"b": 3.593247413635254,
"c": 16.01465606689453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaS
|
general_inorganic
| false
| null | 2.0036
| 0
| -0.764219
| false
|
[
"sulfide"
] | null |
mp-2517816
|
[
"Te",
"Pb"
] |
[
52,
52,
82,
82
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.570255279541016,
"b": 4.570255279541016,
"c": 7.971738338470459,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TePb
|
hard_negative
| false
| null | 0.097
| 0.035593
| -0.468237
| false
| null | null |
mp-25214
|
[
"O",
"Nb"
] |
[
41,
41,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.36673998832702637
],
[
0.3333333432674408,
0.6666666865348816,
0.13325999677181244
],
[
0.6666666865348816,
0.3333333432674408,
0.8667399883270264
],
[
0.6666666865348816,
0.3333333432674408,
0.6332600116729736
]
] |
{
"a": 2.9982597827911377,
"b": 2.9982597827911377,
"c": 10.1979398727417,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbO2
|
hard_negative
| false
| null | 0
| 0.283371
| -2.614257
| true
|
[
"oxide",
"metallic"
] | null |
mp-2531
|
[
"Co",
"Er"
] |
[
68,
68,
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.9572279453277588,
0.6270806789398193,
0.75
],
[
0.33014723658561707,
0.9572279453277588,
0.25
],
[
0.6270806789398193,
0.6698527336120605,
0.25
],
[
0.37291932106018066,
0.33014723658561707,
0.75
],
[
0.6698527336120605,
0.0427720807492733,
0.75
],
[
0.0427720807492733,
0.6698527336120605,
0.25
],
[
0.6270806789398193,
0.9572279453277588,
0.25
],
[
0.0427720807492733,
0.37291932106018066,
0.25
],
[
0.33014723658561707,
0.37291932106018066,
0.25
],
[
0.6698527336120605,
0.6270806789398193,
0.75
],
[
0.9572279453277588,
0.33014723658561707,
0.75
],
[
0.37291932106018066,
0.0427720807492733,
0.75
],
[
0.3310145437717438,
0.1655072718858719,
0.4825422763824463
],
[
0.1655072718858719,
0.3310145437717438,
0.9825422763824463
],
[
0.1655072718858719,
0.8344927430152893,
0.9825422763824463
],
[
0.8344927430152893,
0.1655072718858719,
0.4825422763824463
],
[
0.8344927430152893,
0.6689854860305786,
0.4825422763824463
],
[
0.6689854860305786,
0.8344927430152893,
0.5174577236175537
],
[
0.1655072718858719,
0.3310145437717438,
0.5174577236175537
],
[
0.6689854860305786,
0.8344927430152893,
0.9825422763824463
],
[
0.1655072718858719,
0.8344927430152893,
0.5174577236175537
],
[
0.8344927430152893,
0.1655072718858719,
0.01745772920548916
],
[
0.3310145437717438,
0.1655072718858719,
0.01745772920548916
],
[
0.8344927430152893,
0.6689854860305786,
0.01745772920548916
],
[
0.6666666865348816,
0.3333333432674408,
0.6083024740219116
],
[
0.3333333432674408,
0.6666666865348816,
0.10830248147249222
],
[
0.3333333432674408,
0.6666666865348816,
0.3916975259780884
],
[
0.6666666865348816,
0.3333333432674408,
0.8916975259780884
]
] |
{
"a": 8.220540046691895,
"b": 8.220540046691895,
"c": 8.034294128417969,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Er2Co17
|
hard_negative
| false
| null | 0
| 0
| -0.084132
| true
|
[
"metallic"
] | null |
mp-2557
|
[
"Al",
"Zr"
] |
[
40,
40,
40,
40,
13,
13
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.899776935577393,
"b": 4.899776935577393,
"c": 5.9356560707092285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zr2Al
|
hard_negative
| false
| null | 0
| 0.01448
| -0.397531
| true
|
[
"metallic"
] | null |
mp-2572
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9395509958267212
],
[
0.3333333432674408,
0.6666666865348816,
0.5604490041732788
],
[
0.6666666865348816,
0.3333333432674408,
0.06044901907444
],
[
0.6666666865348816,
0.3333333432674408,
0.4395509660243988
],
[
0.8338565230369568,
0.1661435067653656,
0.75
],
[
0.6677129864692688,
0.8338565230369568,
0.25
],
[
0.3322870135307312,
0.1661435067653656,
0.75
],
[
0.8338565230369568,
0.6677129864692688,
0.75
],
[
0.1661435067653656,
0.3322870135307312,
0.25
],
[
0.1661435067653656,
0.8338565230369568,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.506770133972168,
"b": 6.506770133972168,
"c": 10.233342170715332,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrMg2
|
hard_negative
| false
| null | 0
| 0
| -0.090161
| true
|
[
"metallic"
] | null |
mp-261
|
[
"Al",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.8739932775497437
],
[
0.6666666865348816,
0.3333333432674408,
0.37399330735206604
],
[
0.6666666865348816,
0.3333333432674408,
0.12600669264793396
],
[
0.3333333432674408,
0.6666666865348816,
0.6260067224502563
],
[
0.8451362252235413,
0.6902724504470825,
0.75
],
[
0.15486377477645874,
0.8451362252235413,
0.25
],
[
0.6902724504470825,
0.8451362252235413,
0.25
],
[
0.3097275495529175,
0.15486377477645874,
0.75
],
[
0.8451362252235413,
0.15486377477645874,
0.75
],
[
0.15486377477645874,
0.3097275495529175,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.11714932322502136
],
[
0.6666666865348816,
0.3333333432674408,
0.617149293422699
],
[
0.6666666865348816,
0.3333333432674408,
0.882850706577301
],
[
0.3333333432674408,
0.6666666865348816,
0.38285067677497864
]
] |
{
"a": 6.075298309326172,
"b": 6.075298309326172,
"c": 14.811573028564453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Al5
|
hard_negative
| false
| null | 0
| 0.007397
| -0.230206
| true
|
[
"metallic"
] | null |
mp-2619
|
[
"Fe",
"Sb"
] |
[
26,
26,
51,
51
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.014806270599365,
"b": 4.014806270599365,
"c": 5.019758224487305,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
FeSb
|
hard_negative
| false
| null | 0
| 0.040352
| -0.076651
| true
|
[
"metallic"
] | null |
mp-2631
|
[
"Al",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 18
| 2
|
[
[
0,
0,
0.356028288602829
],
[
0,
0,
0.8560283184051514
],
[
0,
0,
0.6439716815948486
],
[
0,
0,
0.14397171139717102
],
[
0.3333333432674408,
0.6666666865348816,
0.9291297793388367
],
[
0.6666666865348816,
0.3333333432674408,
0.42912980914115906
],
[
0.6666666865348816,
0.3333333432674408,
0.07087019830942154
],
[
0.3333333432674408,
0.6666666865348816,
0.5708702206611633
],
[
0.4904862344264984,
0.9809724688529968,
0.75
],
[
0.5095137357711792,
0.4904862344264984,
0.25
],
[
0.9809724688529968,
0.4904862344264984,
0.25
],
[
0.01902751997113228,
0.5095137357711792,
0.75
],
[
0.4904862344264984,
0.5095137357711792,
0.75
],
[
0.5095137357711792,
0.01902751997113228,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.3610280752182007
],
[
0.6666666865348816,
0.3333333432674408,
0.8610280752182007
],
[
0.3333333432674408,
0.6666666865348816,
0.13897192478179932
],
[
0.6666666865348816,
0.3333333432674408,
0.6389719247817993
]
] |
{
"a": 6.116503715515137,
"b": 6.116503715515137,
"c": 18.041040420532227,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba4Al5
|
hard_negative
| false
| null | 0
| 0
| -0.221806
| true
|
[
"metallic"
] | null |
mp-2644
|
[
"Co",
"Sb"
] |
[
27,
27,
51,
51
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.8446786403656006,
"b": 3.8446786403656006,
"c": 5.155953884124756,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CoSb
|
hard_negative
| false
| null | 0
| 0.059709
| -0.038881
| true
|
[
"metallic"
] | null |
mp-2646976
|
[
"Li",
"Bi"
] |
[
3,
3,
3,
3,
3,
3,
83,
83
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9121469855308533
],
[
0.6666666865348816,
0.3333333432674408,
0.41214698553085327
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5878530144691467
],
[
0.6666666865348816,
0.3333333432674408,
0.08785299956798553
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.806456089019775,
"b": 4.806456089019775,
"c": 8.535442352294922,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Bi
|
general_inorganic
| true
| 6
| 0.4031
| 0.010822
| -0.617007
| false
|
[
"li"
] | null |
mp-2675
|
[
"Mg",
"Ni"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0,
0,
0.0929194912314415
],
[
0,
0,
0.5929194688796997
],
[
0,
0,
0.9070805311203003
],
[
0,
0,
0.4070805013179779
],
[
0.3333333432674408,
0.6666666865348816,
0.8443806171417236
],
[
0.6666666865348816,
0.3333333432674408,
0.34438061714172363
],
[
0.6666666865348816,
0.3333333432674408,
0.15561938285827637
],
[
0.3333333432674408,
0.6666666865348816,
0.6556193828582764
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.1642712503671646,
0.8357287645339966,
0.25
],
[
0.3285425007343292,
0.1642712503671646,
0.75
],
[
0.8357287645339966,
0.6714575290679932,
0.75
],
[
0.1642712503671646,
0.3285425007343292,
0.25
],
[
0.6714575290679932,
0.8357287645339966,
0.25
],
[
0.8357287645339966,
0.1642712503671646,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.12540510296821594
],
[
0.6666666865348816,
0.3333333432674408,
0.6254051327705383
],
[
0.6666666865348816,
0.3333333432674408,
0.8745948672294617
],
[
0.3333333432674408,
0.6666666865348816,
0.37459489703178406
]
] |
{
"a": 4.75394344329834,
"b": 4.75394344329834,
"c": 15.640100479125977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgNi2
|
hard_negative
| false
| null | 0
| 0
| -0.210483
| true
|
[
"metallic"
] | null |
mp-2701
|
[
"N",
"Nb"
] |
[
41,
41,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.991424322128296,
"b": 2.991424322128296,
"c": 5.629466533660889,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbN
|
hard_negative
| false
| null | 0
| 0.042569
| -1.204222
| true
|
[
"metallic"
] | null |
mp-27652
|
[
"I",
"Th"
] |
[
90,
90,
90,
90,
53,
53,
53,
53,
53,
53,
53,
53
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.43063753843307495
],
[
0.6666666865348816,
0.3333333432674408,
0.930637538433075
],
[
0.6666666865348816,
0.3333333432674408,
0.569362461566925
],
[
0.3333333432674408,
0.6666666865348816,
0.06936246156692505
],
[
0,
0,
0.18158671259880066
],
[
0,
0,
0.6815866827964783
],
[
0,
0,
0.8184133172035217
],
[
0,
0,
0.31841328740119934
]
] |
{
"a": 3.9836418628692627,
"b": 3.9836418628692627,
"c": 32.96039962768555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ThI2
|
hard_negative
| false
| null | 0
| 0.007519
| -1.318681
| true
|
[
"halide",
"metallic"
] | null |
mp-2772
|
[
"Al",
"Zr"
] |
[
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4349130690097809
],
[
0.6666666865348816,
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[
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[
0.17065949738025665,
0.3413189947605133,
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[
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[
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0.6586809754371643,
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[
0,
0,
0
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[
0,
0,
0.5
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[
0.8293405175209045,
0.6586809754371643,
0.25
],
[
0.17065949738025665,
0.8293405175209045,
0.75
]
] |
{
"a": 5.275632858276367,
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"c": 8.73866081237793,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrAl2
|
hard_negative
| false
| null | 0
| 0
| -0.615312
| true
|
[
"metallic"
] | null |
mp-27838
|
[
"Na",
"Bi"
] |
[
11,
11,
11,
11,
11,
11,
83,
83
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9172928333282471
],
[
0.6666666865348816,
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0,
0,
0.25
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[
0,
0,
0.75
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0.6666666865348816,
0.5827071666717529
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[
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0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.420039653778076,
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"c": 9.653364181518555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Na3Bi
|
hard_negative
| false
| null | 0
| 0
| -0.498157
| true
|
[
"metallic"
] | null |
mp-2790577
|
[
"Si",
"Hg"
] |
[
14,
14,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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0.3597958981990814,
0.1798979490995407,
0.75
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[
0.8201020359992981,
0.1798979490995407,
0.75
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[
0.8201020359992981,
0.6402040719985962,
0.75
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[
0.6402040719985962,
0.8201020359992981,
0.25
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[
0.1798979490995407,
0.8201020359992981,
0.25
],
[
0.1798979490995407,
0.3597958981990814,
0.25
]
] |
{
"a": 7.645488739013672,
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"c": 3.948788642883301,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SiHg3
|
hard_negative
| false
| null | 0
| 0.39815
| 0.39815
| true
|
[
"metallic"
] | null |
mp-2816
|
[
"Nd",
"Tl"
] |
[
60,
60,
60,
60,
81,
81
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 5.567922592163086,
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"c": 6.914241790771484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Nd2Tl
|
hard_negative
| false
| null | 0
| 0.015834
| -0.264626
| true
|
[
"metallic"
] | null |
mp-2845
|
[
"Sb",
"Pt"
] |
[
51,
51,
78,
78
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.17744255065918,
"b": 4.17744255065918,
"c": 5.539204120635986,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SbPt
|
hard_negative
| false
| null | 0
| 0.005804
| -0.445911
| true
|
[
"metallic"
] | null |
mp-28572
|
[
"Br",
"La"
] |
[
57,
57,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.12424126267433167
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[
0.6666666865348816,
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0.6242412328720093
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[
0.3333333432674408,
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0.37575873732566833
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[
0.6666666865348816,
0.3333333432674408,
0.8757587671279907
]
] |
{
"a": 4.1368842124938965,
"b": 4.1368842124938965,
"c": 15.266630172729492,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaBr2
|
general_inorganic
| false
| null | 0.5885
| 0.002927
| -2.172661
| false
|
[
"halide"
] | null |
mp-29131
|
[
"V",
"Se"
] |
[
23,
23,
34,
34
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.770236015319824,
"b": 3.770236015319824,
"c": 5.784369945526123,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VSe
|
hard_negative
| false
| null | 0
| 0.17385
| -0.63222
| true
|
[
"metallic"
] | null |
mp-29651
|
[
"B",
"W"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
74,
74,
74,
74
] | 20
| 2
|
[
[
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0.38104501366615295
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0.66280597448349,
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0.3371939957141876,
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0
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0
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0,
0,
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[
0,
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0.25
],
[
0.6666666865348816,
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0.75
]
] |
{
"a": 5.365679740905762,
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"c": 6.469664096832275,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
B4W
|
hard_negative
| false
| null | 0
| 0.600844
| 0.4084
| true
|
[
"metallic"
] | null |
mp-29663
|
[
"Si",
"Ir"
] |
[
14,
14,
14,
14,
14,
14,
77,
77
] | 8
| 2
|
[
[
0.6666666865348816,
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[
0.3333333432674408,
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[
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[
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[
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0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
]
] |
{
"a": 4.379300594329834,
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"c": 7.404951095581055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Si3Ir
|
hard_negative
| false
| null | 0
| 0.528737
| 0.079764
| true
|
[
"metallic"
] | null |
mp-30335
|
[
"Al",
"V"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
23,
23,
23,
23,
23,
23,
23,
23
] | 54
| 2
|
[
[
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[
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0.25163912773132324,
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0.7483608722686768,
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0.5794979333877563,
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[
0.5794979333877563,
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[
0.21025103330612183,
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[
0.21025103330612183,
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[
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[
0.8751811981201172,
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0.249637633562088,
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[
0.7503623962402344,
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[
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[
0.8751811981201172,
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[
0.249637633562088,
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0.7503623962402344,
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[
0.124818816781044,
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[
0.124818816781044,
0.8751811981201172,
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[
0.45895349979400635,
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[
0.5410465002059937,
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[
0.9179069995880127,
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[
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[
0.45895349979400635,
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[
0.5410465002059937,
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[
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[
0.5410465002059937,
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[
0.9179069995880127,
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[
0.08209299296140671,
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[
0.45895349979400635,
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[
0.45895349979400635,
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[
0,
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0
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[
0,
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[
0.7805430889129639,
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0.25
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[
0.21945694088935852,
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0.561086118221283,
0.7805430889129639,
0.75
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[
0.43891388177871704,
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[
0.7805430889129639,
0.21945694088935852,
0.25
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[
0.21945694088935852,
0.43891388177871704,
0.75
]
] |
{
"a": 7.617376804351807,
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"c": 16.908329010009766,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Al23V4
|
hard_negative
| false
| null | 0
| 0.020866
| -0.182923
| true
|
[
"metallic"
] | null |
mp-30401
|
[
"K",
"Au"
] |
[
19,
19,
19,
19,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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[
0.6666666865348816,
0.3333333432674408,
0.06141261011362076
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0.6666666865348816,
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[
0.3333333432674408,
0.6666666865348816,
0.9385873675346375
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[
0.33503076434135437,
0.16751538217067719,
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[
0.6649692058563232,
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0.25
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[
0.16751538217067719,
0.8324846029281616,
0.25
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0.75
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0.8324846029281616,
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[
0.16751538217067719,
0.33503076434135437,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.692065238952637,
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"c": 9.742630958557129,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KAu2
|
hard_negative
| false
| null | 0
| 0
| -0.345464
| true
|
[
"metallic"
] | null |
mp-30428
|
[
"Cu",
"Ba"
] |
[
56,
56,
56,
56,
29,
29,
29,
29
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3762279152870178
],
[
0.6666666865348816,
0.3333333432674408,
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[
0.6666666865348816,
0.3333333432674408,
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[
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0.6666666865348816,
0.12377209216356277
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[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 4.434877872467041,
"b": 4.434877872467041,
"c": 16.86084747314453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaCu
|
hard_negative
| false
| null | 0
| 0
| -0.073522
| true
|
[
"metallic"
] | null |
mp-30434
|
[
"Ba",
"Tl"
] |
[
56,
56,
81,
81,
81,
81
] | 6
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
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[
0.3333333432674408,
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[
0.6666666865348816,
0.3333333432674408,
0.9537343382835388
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[
0.6666666865348816,
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0.5462656617164612
],
[
0.3333333432674408,
0.6666666865348816,
0.046265650540590286
]
] |
{
"a": 5.294107437133789,
"b": 5.294107437133789,
"c": 8.628339767456055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaTl2
|
hard_negative
| false
| null | 0
| 0
| -0.385092
| true
|
[
"metallic"
] | null |
mp-30438
|
[
"Be",
"Cr"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
24,
24,
24,
24
] | 12
| 2
|
[
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0
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] |
{
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"beta": 90,
"gamma": 120
}
| 194
|
Be2Cr
|
hard_negative
| false
| null | 0
| 0
| -0.220448
| true
|
[
"metallic"
] | null |
mp-30489
|
[
"Cd",
"La"
] |
[
57,
57,
57,
57,
48,
48,
48,
48,
48,
48,
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48,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 38
| 2
|
[
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[
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{
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}
| 194
|
La2Cd17
|
hard_negative
| false
| null | 0
| 0.022098
| -0.136216
| true
|
[
"metallic"
] | null |
mp-30490
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
12,
12,
48,
48
] | 8
| 2
|
[
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0.8324739933013916,
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{
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"alpha": 90,
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}
| 194
|
Mg3Cd
|
hard_negative
| false
| null | 0
| 0
| -0.050868
| true
|
[
"metallic"
] | null |
mp-30491
|
[
"Mg",
"Cd"
] |
[
12,
12,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
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0.8329829573631287,
0.75
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[
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0.6659658551216125,
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] |
{
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"alpha": 90,
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}
| 194
|
MgCd3
|
hard_negative
| false
| null | 0
| 0.012906
| -0.03441
| true
|
[
"metallic"
] | null |
mp-30494
|
[
"Sc",
"Cd"
] |
[
21,
21,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
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0.25
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[
0.1658962219953537,
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] |
{
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"alpha": 90,
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}
| 194
|
ScCd3
|
hard_negative
| false
| null | 0
| 0
| -0.234707
| true
|
[
"metallic"
] | null |
mp-30498
|
[
"Cd",
"Tb"
] |
[
65,
65,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
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0.25
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[
0.32444998621940613,
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] |
{
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}
| 194
|
TbCd3
|
hard_negative
| false
| null | 0
| 0.003049
| -0.249848
| true
|
[
"metallic"
] | null |
mp-30577
|
[
"K",
"Cs"
] |
[
55,
55,
55,
55,
19,
19,
19,
19,
19,
19,
19,
19
] | 12
| 2
|
[
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{
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}
| 194
|
CsK2
|
hard_negative
| false
| null | 0
| 0.009691
| 0.009691
| true
|
[
"metallic"
] | null |
mp-30602
|
[
"Mg",
"Dy"
] |
[
66,
66,
66,
66,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
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{
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}
| 194
|
DyMg2
|
hard_negative
| false
| null | 0
| 0.01407
| -0.038222
| true
|
[
"metallic"
] | null |
mp-30607
|
[
"Mg",
"Er"
] |
[
68,
68,
68,
68,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
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{
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}
| 194
|
ErMg2
|
hard_negative
| false
| null | 0
| 0.006405
| -0.032926
| true
|
[
"metallic"
] | null |
mp-30608
|
[
"Ni",
"Er"
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[
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 38
| 2
|
[
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[
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] |
{
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}
| 194
|
Er2Ni17
|
hard_negative
| false
| null | 0
| 0.004864
| -0.207629
| true
|
[
"metallic"
] | null |
mp-30625
|
[
"Dy",
"Tl"
] |
[
66,
66,
66,
66,
81,
81
] | 6
| 2
|
[
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] |
{
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}
| 194
|
Dy2Tl
|
hard_negative
| false
| null | 0
| 0.012201
| -0.380638
| true
|
[
"metallic"
] | null |
mp-30630
|
[
"Eu",
"Tl"
] |
[
63,
63,
81,
81,
81,
81
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| 2
|
[
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}
| 194
|
EuTl2
|
hard_negative
| false
| null | 0
| 0
| -0.440636
| true
|
[
"metallic"
] | null |
mp-30639
|
[
"Fe",
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[
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26,
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26,
26,
26,
26,
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26,
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26,
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{
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}
| 194
|
Th2Fe7
|
hard_negative
| false
| null | 0
| 0
| -0.062679
| true
|
[
"metallic"
] | null |
mp-30640
|
[
"Fe",
"Tm"
] |
[
69,
69,
69,
69,
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26,
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26,
26,
26,
26,
26,
26,
26,
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26,
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26,
26,
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{
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}
| 194
|
Tm2Fe17
|
hard_negative
| false
| null | 0
| 0.02512
| -0.022273
| true
|
[
"metallic"
] | null |
mp-30671
|
[
"Ti",
"Ga"
] |
[
22,
22,
22,
22,
31,
31
] | 6
| 2
|
[
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] |
{
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}
| 194
|
Ti2Ga
|
hard_negative
| false
| null | 0
| 0
| -0.402784
| true
|
[
"metallic"
] | null |
mp-30672
|
[
"Ti",
"Ga"
] |
[
22,
22,
22,
22,
22,
22,
31,
31
] | 8
| 2
|
[
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] |
{
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"c": 4.618931293487549,
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}
| 194
|
Ti3Ga
|
hard_negative
| false
| null | 0
| 0
| -0.321385
| true
|
[
"metallic"
] | null |
mp-30696
|
[
"Cu",
"Cd"
] |
[
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48,
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48,
48,
48,
48,
48,
48,
48,
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48,
48,
48,
48,
48,
48,
48,
29,
29,
29,
29,
29,
29,
29,
29
] | 28
| 2
|
[
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{
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}
| 194
|
Cd5Cu2
|
hard_negative
| false
| null | 0
| 0.024077
| 0.024077
| true
|
[
"metallic"
] | null |
mp-30722
|
[
"Sc",
"Hg"
] |
[
21,
21,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
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0.8307014107704163,
0.75
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[
0.8307014107704163,
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] |
{
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}
| 194
|
ScHg3
|
hard_negative
| false
| null | 0
| 0
| -0.257582
| true
|
[
"metallic"
] | null |
mp-30724
|
[
"Hg",
"Th"
] |
[
90,
90,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
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0.25
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[
0.16130158305168152,
0.32260316610336304,
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] |
{
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"alpha": 90,
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}
| 194
|
ThHg3
|
hard_negative
| false
| null | 0
| 0
| -0.301461
| true
|
[
"metallic"
] | null |
mp-30726
|
[
"Y",
"Hg"
] |
[
39,
39,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
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0.75
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[
0.8348187804222107,
0.6696376204490662,
0.25
]
] |
{
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"c": 4.95328950881958,
"alpha": 90,
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}
| 194
|
YHg3
|
hard_negative
| false
| null | 0
| 0
| -0.40952
| true
|
[
"metallic"
] | null |
mp-30739
|
[
"Mg",
"Ir"
] |
[
12,
12,
12,
12,
12,
12,
77,
77
] | 8
| 2
|
[
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[
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[
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] |
{
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"c": 8.181658744812012,
"alpha": 90,
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"gamma": 120
}
| 194
|
Mg3Ir
|
hard_negative
| false
| null | 0
| 0.014464
| -0.306952
| true
|
[
"metallic"
] | null |
mp-30745
|
[
"W",
"Ir"
] |
[
77,
77,
77,
77,
77,
77,
74,
74
] | 8
| 2
|
[
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Ir3W
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hard_negative
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mp-30752
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La2Mg17
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mp-30778
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Mg5Rh2
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mp-30783
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| 194
|
Sr9Mg38
|
hard_negative
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| -0.059604
| true
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[
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mp-30786
|
[
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| 194
|
TmMn2
|
hard_negative
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[
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mp-30787
|
[
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[
0.8334450125694275,
0.1665550023317337,
0.25
],
[
0.1665550023317337,
0.3331100046634674,
0.75
]
] |
{
"a": 5.466477394104004,
"b": 5.466477394104004,
"c": 4.345778465270996,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MoRh3
|
hard_negative
| false
| null | 0
| 0
| -0.260839
| true
|
[
"metallic"
] | null |
mp-30798
|
[
"Zn",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6568475365638733
],
[
0.6666666865348816,
0.3333333432674408,
0.1568475067615509
],
[
0.6666666865348816,
0.3333333432674408,
0.3431524932384491
],
[
0.3333333432674408,
0.6666666865348816,
0.8431524634361267
],
[
0,
0,
0.4091396927833557
],
[
0,
0,
0.9091396927833557
],
[
0,
0,
0.5908603072166443
],
[
0,
0,
0.09086029976606369
],
[
0.8392199277877808,
0.6784398555755615,
0.75
],
[
0.16078005731105804,
0.8392199277877808,
0.25
],
[
0.6784398555755615,
0.8392199277877808,
0.25
],
[
0.3215601146221161,
0.16078005731105804,
0.75
],
[
0.8392199277877808,
0.16078005731105804,
0.75
],
[
0.16078005731105804,
0.3215601146221161,
0.25
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.12685254216194153
],
[
0.6666666865348816,
0.3333333432674408,
0.6268525123596191
],
[
0.6666666865348816,
0.3333333432674408,
0.8731474876403809
],
[
0.3333333432674408,
0.6666666865348816,
0.37314745783805847
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 5.02844762802124,
"b": 5.02844762802124,
"c": 16.260194778442383,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbZn2
|
hard_negative
| false
| null | 0
| 0
| -0.161792
| true
|
[
"metallic"
] | null |
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