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-1095666
|
[
"Tb",
"Os"
] |
[
65,
65,
65,
65,
76,
76,
76,
76,
76,
76,
76,
76
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.43463289737701416
],
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0.6666666865348816,
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],
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0.6666666865348816,
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0.9346328973770142
],
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0.3333333432674408,
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0.06536708772182465
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.8290208578109741,
0.17097915709018707,
0.25
],
[
0.8290208578109741,
0.6580417156219482,
0.25
],
[
0.34195831418037415,
0.17097915709018707,
0.25
],
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0.17097915709018707,
0.8290208578109741,
0.75
],
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0.17097915709018707,
0.34195831418037415,
0.75
],
[
0.6580417156219482,
0.8290208578109741,
0.75
]
] |
{
"a": 5.276549339294434,
"b": 5.276549339294434,
"c": 8.952929496765137,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbOs2
|
hard_negative
| false
| null | 0
| 0
| -0.368723
| true
|
[
"metallic"
] | null |
mp-1095669
|
[
"Tc",
"Hf"
] |
[
72,
72,
72,
72,
43,
43,
43,
43,
43,
43,
43,
43
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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0.6666666865348816,
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0.9371300339698792
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0.3333333432674408,
0.6666666865348816,
0.06286998093128204
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.8273904323577881,
0.17260956764221191,
0.25
],
[
0.8273904323577881,
0.6547808647155762,
0.25
],
[
0.34521913528442383,
0.17260956764221191,
0.25
],
[
0.17260956764221191,
0.8273904323577881,
0.75
],
[
0.17260956764221191,
0.34521913528442383,
0.75
],
[
0.6547808647155762,
0.8273904323577881,
0.75
]
] |
{
"a": 5.17836332321167,
"b": 5.17836332321167,
"c": 8.62864875793457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfTc2
|
hard_negative
| false
| null | 0
| 0
| -0.409959
| true
|
[
"metallic"
] | null |
mp-1095682
|
[
"Fe",
"Mo"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42
] | 12
| 2
|
[
[
0.173563614487648,
0.8264364004135132,
0.25
],
[
0.173563614487648,
0.347127228975296,
0.25
],
[
0.6528727412223816,
0.8264364004135132,
0.25
],
[
0.8264364004135132,
0.173563614487648,
0.75
],
[
0.8264364004135132,
0.6528727412223816,
0.75
],
[
0.347127228975296,
0.173563614487648,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.9318381547927856
],
[
0.6666666865348816,
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0.06816183030605316
],
[
0.6666666865348816,
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0.43183818459510803
],
[
0.3333333432674408,
0.6666666865348816,
0.5681618452072144
]
] |
{
"a": 4.655733585357666,
"b": 4.655733585357666,
"c": 7.944572925567627,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Fe2Mo
|
hard_negative
| false
| null | 0
| 0.001645
| -0.001901
| true
|
[
"metallic"
] | null |
mp-1095689
|
[
"Mn",
"Sm"
] |
[
62,
62,
62,
62,
25,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9418830275535583
],
[
0.3333333432674408,
0.6666666865348816,
0.05811699852347374
],
[
0.3333333432674408,
0.6666666865348816,
0.44188299775123596
],
[
0.6666666865348816,
0.3333333432674408,
0.5581169724464417
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.1624249964952469,
0.3248499929904938,
0.75
],
[
0.6751499772071838,
0.8375750184059143,
0.75
],
[
0.1624249964952469,
0.8375750184059143,
0.75
],
[
0.8375750184059143,
0.6751499772071838,
0.25
],
[
0.3248499929904938,
0.1624249964952469,
0.25
],
[
0.8375750184059143,
0.1624249964952469,
0.25
]
] |
{
"a": 5.386377811431885,
"b": 5.386377811431885,
"c": 8.261509895324707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmMn2
|
hard_negative
| false
| null | 0
| 0.147737
| 0.147737
| true
|
[
"metallic"
] | null |
mp-1095697
|
[
"Mg",
"La"
] |
[
57,
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9284110069274902
],
[
0.3333333432674408,
0.6666666865348816,
0.07158897072076797
],
[
0.3333333432674408,
0.6666666865348816,
0.4284110367298126
],
[
0.6666666865348816,
0.3333333432674408,
0.5715889930725098
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.16997140645980835,
0.3399428129196167,
0.75
],
[
0.6600571870803833,
0.8300285935401917,
0.75
],
[
0.16997140645980835,
0.8300285935401917,
0.75
],
[
0.8300285935401917,
0.6600571870803833,
0.25
],
[
0.3399428129196167,
0.16997140645980835,
0.25
],
[
0.8300285935401917,
0.16997140645980835,
0.25
]
] |
{
"a": 6.216073036193848,
"b": 6.216073036193848,
"c": 10.1290922164917,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaMg2
|
hard_negative
| false
| null | 0
| 0.028437
| -0.078414
| true
|
[
"metallic"
] | null |
mp-1096829
|
[
"B",
"Pt"
] |
[
5,
5,
78,
78
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.2294278144836426,
"b": 3.2294278144836426,
"c": 5.26127290725708,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BPt
|
hard_negative
| false
| null | 0
| 0.193705
| 0.039762
| true
|
[
"metallic"
] | null |
mp-1096885
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
7,
7,
7,
7
] | 10
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9228180050849915
],
[
0.3333333432674408,
0.6666666865348816,
0.07718200236558914
],
[
0.3333333432674408,
0.6666666865348816,
0.42281800508499146
],
[
0.6666666865348816,
0.3333333432674408,
0.5771819949150085
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 3.0635063648223877,
"b": 3.0635063648223877,
"c": 12.287840843200684,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cr3N2
|
hard_negative
| false
| null | 0
| 0.381469
| -0.21788
| true
|
[
"metallic"
] | null |
mp-1096993
|
[
"C",
"Hf"
] |
[
72,
72,
6,
6
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.3428659439086914,
"b": 3.3428659439086914,
"c": 5.202713966369629,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfC
|
hard_negative
| false
| null | 0
| 0.197152
| -0.925744
| true
|
[
"metallic"
] | null |
mp-1096994
|
[
"N",
"Hf"
] |
[
72,
72,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.1339080333709717,
"b": 3.1339080333709717,
"c": 5.416767597198486,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfN
|
hard_negative
| false
| null | 0
| 0.020751
| -1.961727
| true
|
[
"metallic"
] | null |
mp-1101770
|
[
"Ru",
"Tm"
] |
[
69,
69,
69,
69,
44,
44,
44,
44,
44,
44,
44,
44
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4332619905471802
],
[
0.6666666865348816,
0.3333333432674408,
0.5667380094528198
],
[
0.6666666865348816,
0.3333333432674408,
0.9332619905471802
],
[
0.3333333432674408,
0.6666666865348816,
0.06673800200223923
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.8286644816398621,
0.17133550345897675,
0.25
],
[
0.8286644816398621,
0.6573290228843689,
0.25
],
[
0.3426710069179535,
0.17133550345897675,
0.25
],
[
0.17133550345897675,
0.8286644816398621,
0.75
],
[
0.17133550345897675,
0.3426710069179535,
0.75
],
[
0.6573290228843689,
0.8286644816398621,
0.75
]
] |
{
"a": 5.24213981628418,
"b": 5.24213981628418,
"c": 8.871498107910156,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmRu2
|
hard_negative
| false
| null | 0
| 0
| -0.378007
| true
|
[
"metallic"
] | null |
mp-1101792
|
[
"Mg",
"Eu"
] |
[
63,
63,
63,
63,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9390595555305481
],
[
0.3333333432674408,
0.6666666865348816,
0.060940470546483994
],
[
0.3333333432674408,
0.6666666865348816,
0.4390595257282257
],
[
0.6666666865348816,
0.3333333432674408,
0.5609404444694519
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.1672728955745697,
0.3345457911491394,
0.75
],
[
0.6654542088508606,
0.8327271342277527,
0.75
],
[
0.1672728955745697,
0.8327271342277527,
0.75
],
[
0.8327271342277527,
0.6654542088508606,
0.25
],
[
0.3345457911491394,
0.1672728955745697,
0.25
],
[
0.8327271342277527,
0.1672728955745697,
0.25
]
] |
{
"a": 6.313135147094727,
"b": 6.313135147094727,
"c": 10.20866870880127,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
EuMg2
|
hard_negative
| false
| null | 0
| 0
| -0.085892
| true
|
[
"metallic"
] | null |
mp-1101860
|
[
"Sc",
"Tc"
] |
[
21,
21,
21,
21,
43,
43,
43,
43,
43,
43,
43,
43
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4377039968967438
],
[
0.6666666865348816,
0.3333333432674408,
0.5622959733009338
],
[
0.6666666865348816,
0.3333333432674408,
0.9377040266990662
],
[
0.3333333432674408,
0.6666666865348816,
0.06229599937796593
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.8280029892921448,
0.17199699580669403,
0.25
],
[
0.8280029892921448,
0.6560059785842896,
0.25
],
[
0.34399399161338806,
0.17199699580669403,
0.25
],
[
0.17199699580669403,
0.8280029892921448,
0.75
],
[
0.17199699580669403,
0.34399399161338806,
0.75
],
[
0.6560059785842896,
0.8280029892921448,
0.75
]
] |
{
"a": 5.235873222351074,
"b": 5.235873222351074,
"c": 8.635025024414062,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScTc2
|
hard_negative
| false
| null | 0
| 0
| -0.305034
| true
|
[
"metallic"
] | null |
mp-1101878
|
[
"Ru",
"Dy"
] |
[
66,
66,
66,
66,
44,
44,
44,
44,
44,
44,
44,
44
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.43335598707199097
],
[
0.6666666865348816,
0.3333333432674408,
0.566644012928009
],
[
0.6666666865348816,
0.3333333432674408,
0.933355987071991
],
[
0.3333333432674408,
0.6666666865348816,
0.06664399802684784
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.8287690281867981,
0.1712310016155243,
0.25
],
[
0.8287690281867981,
0.6575379967689514,
0.25
],
[
0.3424620032310486,
0.1712310016155243,
0.25
],
[
0.1712310016155243,
0.8287690281867981,
0.75
],
[
0.1712310016155243,
0.3424620032310486,
0.75
],
[
0.6575379967689514,
0.8287690281867981,
0.75
]
] |
{
"a": 5.264117240905762,
"b": 5.264117240905762,
"c": 8.965292930603027,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyRu2
|
hard_negative
| false
| null | 0
| 0
| -0.322637
| true
|
[
"metallic"
] | null |
mp-1101907
|
[
"Fe",
"Lu"
] |
[
71,
71,
71,
71,
26,
26,
26,
26,
26,
26,
26,
26
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.43771499395370483
],
[
0.6666666865348816,
0.3333333432674408,
0.5622850060462952
],
[
0.6666666865348816,
0.3333333432674408,
0.9377149939537048
],
[
0.3333333432674408,
0.6666666865348816,
0.06228499859571457
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.8330525159835815,
0.16694749891757965,
0.25
],
[
0.8330525159835815,
0.6661049723625183,
0.25
],
[
0.3338949978351593,
0.16694749891757965,
0.25
],
[
0.16694749891757965,
0.8330525159835815,
0.75
],
[
0.16694749891757965,
0.3338949978351593,
0.75
],
[
0.6661049723625183,
0.8330525159835815,
0.75
]
] |
{
"a": 5.06444787979126,
"b": 5.06444787979126,
"c": 8.24055290222168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuFe2
|
hard_negative
| false
| null | 0
| 0.023484
| -0.151323
| true
|
[
"metallic"
] | null |
mp-1101922
|
[
"Fe",
"Eu"
] |
[
63,
63,
63,
63,
26,
26,
26,
26,
26,
26,
26,
26
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[
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| 194
|
EuFe2
|
hard_negative
| false
| null | 0
| 0.343701
| 0.343701
| true
|
[
"metallic"
] | null |
mp-1101941
|
[
"Ti",
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[
22,
22,
22,
22,
76,
76,
76,
76,
76,
76,
76,
76
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[
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{
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| 194
|
TiOs2
|
hard_negative
| false
| null | 0
| 0.273034
| -0.279832
| true
|
[
"metallic"
] | null |
mp-1101953
|
[
"Ho",
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[
67,
67,
67,
67,
76,
76,
76,
76,
76,
76,
76,
76
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[
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| 194
|
HoOs2
|
hard_negative
| false
| null | 0
| 0
| -0.410474
| true
|
[
"metallic"
] | null |
mp-1101968
|
[
"Tc",
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[
67,
67,
67,
67,
43,
43,
43,
43,
43,
43,
43,
43
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|
[
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| 194
|
HoTc2
|
hard_negative
| false
| null | 0
| 0
| -0.227511
| true
|
[
"metallic"
] | null |
mp-1101970
|
[
"Ru",
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[
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65,
44,
44,
44,
44,
44,
44,
44,
44
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|
[
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| 194
|
TbRu2
|
hard_negative
| false
| null | 0
| 0
| -0.305337
| true
|
[
"metallic"
] | null |
mp-1101983
|
[
"Co",
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[
41,
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41,
41,
27,
27,
27,
27,
27,
27,
27,
27
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| 2
|
[
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| 194
|
NbCo2
|
hard_negative
| false
| null | 0
| 0.020174
| -0.126322
| true
|
[
"metallic"
] | null |
mp-1101985
|
[
"Tm",
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[
69,
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69,
75,
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75,
75,
75,
75,
75,
75
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| 2
|
[
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| 194
|
TmRe2
|
hard_negative
| false
| null | 0
| 0
| -0.288365
| true
|
[
"metallic"
] | null |
mp-1101994
|
[
"Eu",
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[
63,
63,
63,
63,
75,
75,
75,
75,
75,
75,
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75
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| 2
|
[
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| 194
|
EuRe2
|
hard_negative
| false
| null | 0
| 0.203961
| 0.203961
| true
|
[
"metallic"
] | null |
mp-1102024
|
[
"Mn",
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[
70,
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70,
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25,
25,
25,
25,
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| 2
|
[
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}
| 194
|
YbMn2
|
hard_negative
| false
| null | 0
| 0
| -0.158651
| true
|
[
"metallic"
] | null |
mp-1102030
|
[
"Y",
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[
39,
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43,
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43,
43,
43,
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] | 12
| 2
|
[
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| 194
|
YTc2
|
hard_negative
| false
| null | 0
| 0
| -0.175482
| true
|
[
"metallic"
] | null |
mp-1102035
|
[
"Sm",
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[
62,
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| 2
|
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{
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| 194
|
SmRe2
|
hard_negative
| false
| null | 0
| 0
| -0.113329
| true
|
[
"metallic"
] | null |
mp-1102043
|
[
"La",
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[
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| 2
|
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| 194
|
LaOs2
|
hard_negative
| false
| null | 0
| 0.002788
| -0.064779
| true
|
[
"metallic"
] | null |
mp-1102084
|
[
"Tc",
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[
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| 2
|
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] |
{
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| 194
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DyTc2
|
hard_negative
| false
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|
[
"metallic"
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mp-1102089
|
[
"Ru",
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[
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| 194
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HoRu2
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hard_negative
| false
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|
[
"metallic"
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mp-1102099
|
[
"Fe",
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[
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| 194
|
HoFe2
|
hard_negative
| false
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|
[
"metallic"
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mp-1102111
|
[
"Pr",
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[
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| 194
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PrRe2
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hard_negative
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[
"metallic"
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mp-1102143
|
[
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[
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| 194
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ErRe2
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hard_negative
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[
"metallic"
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mp-1102182
|
[
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[
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| 194
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LuMn2
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hard_negative
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[
"metallic"
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mp-1102209
|
[
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[
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| 194
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GdRe2
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hard_negative
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[
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mp-1102210
|
[
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[
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| 194
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DyRe2
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hard_negative
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[
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mp-1102217
|
[
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[
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| 194
|
NdRu2
|
hard_negative
| false
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| 0
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| true
|
[
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mp-1102233
|
[
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[
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| 194
|
TbTc2
|
hard_negative
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|
[
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mp-1102236
|
[
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[
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| 194
|
TmFe2
|
hard_negative
| false
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| true
|
[
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mp-1102249
|
[
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[
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| 194
|
TbRe2
|
hard_negative
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|
[
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mp-1102302
|
[
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| 194
|
CeOs2
|
hard_negative
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| 0
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|
[
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mp-1102316
|
[
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| 194
|
TmOs2
|
hard_negative
| false
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| true
|
[
"metallic"
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mp-1102328
|
[
"Ho",
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[
67,
67,
67,
67,
75,
75,
75,
75,
75,
75,
75,
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| 194
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HoRe2
|
hard_negative
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| 0
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| true
|
[
"metallic"
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mp-1102333
|
[
"Er",
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[
68,
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76,
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76,
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| 194
|
ErOs2
|
hard_negative
| false
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|
[
"metallic"
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mp-1102354
|
[
"Tc",
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[
90,
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43,
43,
43,
43,
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| 194
|
ThTc2
|
hard_negative
| false
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| 0
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| true
|
[
"metallic"
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mp-1102378
|
[
"Nd",
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[
60,
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75,
75,
75,
75,
75,
75,
75,
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[
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| 194
|
NdRe2
|
hard_negative
| false
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| 0
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| true
|
[
"metallic"
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mp-1102404
|
[
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[
66,
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66,
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25,
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| 194
|
DyMn2
|
hard_negative
| false
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| true
|
[
"metallic"
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mp-1102427
|
[
"Mn",
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[
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25,
25,
25,
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25
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| 194
|
PrMn2
|
hard_negative
| false
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| true
|
[
"metallic"
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mp-1102431
|
[
"Fe",
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[
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26,
26,
26,
26,
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| 194
|
TbFe2
|
hard_negative
| false
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| 0.020571
| -0.035666
| true
|
[
"metallic"
] | null |
mp-1102436
|
[
"Cu",
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[
39,
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29,
29,
29,
29,
29,
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29
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| 194
|
YCu2
|
hard_negative
| false
| null | 0
| 0.073446
| -0.173064
| true
|
[
"metallic"
] | null |
mp-1102438
|
[
"Ru",
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[
62,
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44,
44,
44,
44,
44,
44,
44,
44
] | 12
| 2
|
[
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| 194
|
SmRu2
|
hard_negative
| false
| null | 0
| 0
| -0.236343
| true
|
[
"metallic"
] | null |
mp-1102439
|
[
"Os",
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[
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[
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| 194
|
UOs2
|
hard_negative
| false
| null | 0
| 0
| -0.091182
| true
|
[
"metallic"
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mp-1102508
|
[
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[
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76,
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{
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| 194
|
DyOs2
|
hard_negative
| false
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| 0
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| true
|
[
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] | null |
mp-1102559
|
[
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[
41,
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34
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| 2
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{
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| 194
|
NbSe2
|
hard_negative
| false
| null | 0
| 0.024123
| -0.959321
| true
|
[
"metallic"
] | null |
mp-1102649
|
[
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[
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0.16464099287986755,
0.25
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0.16464099287986755,
0.8353589773178101,
0.75
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0.16464099287986755,
0.3292819857597351,
0.75
],
[
0.6707180142402649,
0.8353589773178101,
0.75
]
] |
{
"a": 5.376545429229736,
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"c": 8.174076080322266,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbMn2
|
hard_negative
| false
| null | 0
| 0.08322
| 0.08322
| true
|
[
"metallic"
] | null |
mp-1102680
|
[
"Fe",
"Er"
] |
[
68,
68,
68,
68,
26,
26,
26,
26,
26,
26,
26,
26
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4378589987754822
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0.6666666865348816,
0.3333333432674408,
0.5621410012245178
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[
0.6666666865348816,
0.3333333432674408,
0.9378589987754822
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[
0.3333333432674408,
0.6666666865348816,
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[
0,
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[
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0
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[
0.8344150185585022,
0.165584996342659,
0.25
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[
0.8344150185585022,
0.6688299775123596,
0.25
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[
0.331169992685318,
0.165584996342659,
0.25
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0.165584996342659,
0.8344150185585022,
0.75
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0.165584996342659,
0.331169992685318,
0.75
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[
0.6688299775123596,
0.8344150185585022,
0.75
]
] |
{
"a": 5.128922939300537,
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"c": 8.302924156188965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErFe2
|
hard_negative
| false
| null | 0
| 0.022474
| -0.098402
| true
|
[
"metallic"
] | null |
mp-1102741
|
[
"Os",
"Pu"
] |
[
94,
94,
94,
94,
76,
76,
76,
76,
76,
76,
76,
76
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4324750006198883
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[
0.6666666865348816,
0.3333333432674408,
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[
0.6666666865348816,
0.3333333432674408,
0.9324749708175659
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[
0.3333333432674408,
0.6666666865348816,
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[
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[
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0
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0.8290374875068665,
0.17096249759197235,
0.25
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[
0.8290374875068665,
0.6580749750137329,
0.25
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0.3419249951839447,
0.17096249759197235,
0.25
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0.8290374875068665,
0.75
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0.17096249759197235,
0.3419249951839447,
0.75
],
[
0.6580749750137329,
0.8290374875068665,
0.75
]
] |
{
"a": 5.345583438873291,
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"c": 8.742671012878418,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuOs2
|
hard_negative
| false
| null | 0
| 0.034858
| 0.034858
| true
|
[
"metallic"
] | null |
mp-1102759
|
[
"Mn",
"Ho"
] |
[
67,
67,
67,
67,
25,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4370279908180237
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[
0.6666666865348816,
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0.5629720091819763
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0.6666666865348816,
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0.9370279908180237
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[
0.3333333432674408,
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[
0,
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0
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[
0.83160001039505,
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0.25
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0.83160001039505,
0.6632000207901001,
0.25
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[
0.3368000090122223,
0.16840000450611115,
0.25
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0.16840000450611115,
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0.75
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0.16840000450611115,
0.3368000090122223,
0.75
],
[
0.6632000207901001,
0.83160001039505,
0.75
]
] |
{
"a": 5.074895858764648,
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"c": 8.414169311523438,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HoMn2
|
hard_negative
| false
| null | 0
| 0.113067
| 0.067629
| true
|
[
"metallic"
] | null |
mp-1102767
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.43074101209640503
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[
0.6666666865348816,
0.3333333432674408,
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[
0.6666666865348816,
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0.930741012096405
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[
0.3333333432674408,
0.6666666865348816,
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[
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0
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[
0.828324019908905,
0.17167599499225616,
0.25
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[
0.828324019908905,
0.6566479802131653,
0.25
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[
0.34335198998451233,
0.17167599499225616,
0.25
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0.75
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0.17167599499225616,
0.34335198998451233,
0.75
],
[
0.6566479802131653,
0.828324019908905,
0.75
]
] |
{
"a": 6.317978382110596,
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"c": 10.617907524108887,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeMg2
|
hard_negative
| false
| null | 0
| 0.096011
| 0.047488
| true
|
[
"metallic"
] | null |
mp-1102890
|
[
"Tc",
"Tm"
] |
[
69,
69,
69,
69,
43,
43,
43,
43,
43,
43,
43,
43
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4370754659175873
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[
0.6666666865348816,
0.3333333432674408,
0.5629245042800903
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[
0.6666666865348816,
0.3333333432674408,
0.9370754957199097
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[
0.3333333432674408,
0.6666666865348816,
0.06292451918125153
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[
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[
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0
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[
0.8281682729721069,
0.17183175683021545,
0.25
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[
0.8281682729721069,
0.6563364863395691,
0.25
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[
0.3436635136604309,
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0.25
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0.8281682729721069,
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0.17183175683021545,
0.3436635136604309,
0.75
],
[
0.6563364863395691,
0.8281682729721069,
0.75
]
] |
{
"a": 5.308984756469727,
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"c": 8.771416664123535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmTc2
|
hard_negative
| false
| null | 0
| 0
| -0.274063
| true
|
[
"metallic"
] | null |
mp-1102895
|
[
"Zn",
"Ta"
] |
[
73,
73,
73,
73,
30,
30,
30,
30,
30,
30,
30,
30
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4340279996395111
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[
0.6666666865348816,
0.3333333432674408,
0.5659719705581665
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[
0.6666666865348816,
0.3333333432674408,
0.9340280294418335
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[
0.3333333432674408,
0.6666666865348816,
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[
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[
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0
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[
0.8278290033340454,
0.1721709966659546,
0.25
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0.8278290033340454,
0.6556580066680908,
0.25
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[
0.3443419933319092,
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0.25
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0.1721709966659546,
0.8278290033340454,
0.75
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[
0.1721709966659546,
0.3443419933319092,
0.75
],
[
0.6556580066680908,
0.8278290033340454,
0.75
]
] |
{
"a": 5.063309669494629,
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"c": 8.155735969543457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TaZn2
|
hard_negative
| false
| null | 0
| 0.005104
| -0.138103
| true
|
[
"metallic"
] | null |
mp-1102921
|
[
"W",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
75,
75,
74,
74,
74,
74
] | 12
| 2
|
[
[
0,
0,
0
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[
0,
0,
0.5
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[
0.1723950058221817,
0.3447900116443634,
0.75
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0.655210018157959,
0.8276050090789795,
0.75
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0.1723950058221817,
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0.75
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0.8276050090789795,
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0.3447900116443634,
0.1723950058221817,
0.25
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0.8276050090789795,
0.1723950058221817,
0.25
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[
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[
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[
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0.4333510100841522
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[
0.6666666865348816,
0.3333333432674408,
0.5666490197181702
]
] |
{
"a": 5.135290145874023,
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"c": 8.381436347961426,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re2W
|
hard_negative
| false
| null | 0
| 0.193725
| 0.193725
| true
|
[
"metallic"
] | null |
mp-1103127
|
[
"Mn",
"Y"
] |
[
39,
39,
39,
39,
25,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4371359944343567
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[
0.6666666865348816,
0.3333333432674408,
0.5628640055656433
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[
0.6666666865348816,
0.3333333432674408,
0.9371359944343567
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[
0.3333333432674408,
0.6666666865348816,
0.06286399811506271
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[
0,
0,
0.5
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[
0,
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0
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[
0.8323724865913391,
0.1676274985074997,
0.25
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[
0.8323724865913391,
0.6647449731826782,
0.25
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[
0.3352549970149994,
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0.25
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0.1676274985074997,
0.8323724865913391,
0.75
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[
0.1676274985074997,
0.3352549970149994,
0.75
],
[
0.6647449731826782,
0.8323724865913391,
0.75
]
] |
{
"a": 5.139206409454346,
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"c": 8.314973831176758,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YMn2
|
hard_negative
| false
| null | 0
| 0.105755
| 0.105755
| true
|
[
"metallic"
] | null |
mp-1103211
|
[
"Ca",
"Pt"
] |
[
20,
20,
20,
20,
78,
78,
78,
78,
78,
78,
78,
78
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.43495112657546997
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[
0.6666666865348816,
0.3333333432674408,
0.56504887342453
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[
0.6666666865348816,
0.3333333432674408,
0.93495112657547
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[
0.3333333432674408,
0.6666666865348816,
0.06504887342453003
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[
0,
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0.5
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[
0,
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0
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[
0.8311064839363098,
0.16889351606369019,
0.25
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[
0.8311064839363098,
0.6622129678726196,
0.25
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[
0.33778703212738037,
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0.25
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[
0.16889351606369019,
0.8311064839363098,
0.75
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[
0.16889351606369019,
0.33778703212738037,
0.75
],
[
0.6622129678726196,
0.8311064839363098,
0.75
]
] |
{
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"c": 8.914142608642578,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaPt2
|
hard_negative
| false
| null | 0
| 0.057391
| -0.968745
| true
|
[
"metallic"
] | null |
mp-1103264
|
[
"V",
"Zr"
] |
[
40,
40,
40,
40,
23,
23,
23,
23,
23,
23,
23,
23
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4359390139579773
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[
0.6666666865348816,
0.3333333432674408,
0.5640609860420227
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[
0.6666666865348816,
0.3333333432674408,
0.9359390139579773
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[
0.3333333432674408,
0.6666666865348816,
0.0640610009431839
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[
0,
0,
0.5
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[
0,
0,
0
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[
0.8311700224876404,
0.168830007314682,
0.25
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[
0.8311700224876404,
0.662339985370636,
0.25
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[
0.337660014629364,
0.168830007314682,
0.25
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[
0.168830007314682,
0.8311700224876404,
0.75
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[
0.168830007314682,
0.337660014629364,
0.75
],
[
0.662339985370636,
0.8311700224876404,
0.75
]
] |
{
"a": 5.208193302154541,
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"c": 8.45713996887207,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrV2
|
hard_negative
| false
| null | 0
| 0.032567
| 0.032567
| true
|
[
"metallic"
] | null |
mp-1103315
|
[
"Be",
"Ru"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
44,
44,
44,
44
] | 12
| 2
|
[
[
0,
0,
0.5
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[
0,
0,
0
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[
0.8307467103004456,
0.16925325989723206,
0.25
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[
0.8307467103004456,
0.6614934802055359,
0.25
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[
0.3385065197944641,
0.16925325989723206,
0.25
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0.16925325989723206,
0.8307467103004456,
0.75
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[
0.16925325989723206,
0.3385065197944641,
0.75
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[
0.6614934802055359,
0.8307467103004456,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.4382587969303131
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[
0.6666666865348816,
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[
0.6666666865348816,
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0.9382588267326355
],
[
0.3333333432674408,
0.6666666865348816,
0.061741188168525696
]
] |
{
"a": 4.33006477355957,
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"c": 7.026817321777344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be2Ru
|
hard_negative
| false
| null | 0
| 0
| -0.332088
| true
|
[
"metallic"
] | null |
mp-1103373
|
[
"K",
"Sn"
] |
[
19,
19,
19,
19,
50,
50,
50,
50,
50,
50,
50,
50
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4328038692474365
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[
0.6666666865348816,
0.3333333432674408,
0.5671961307525635
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[
0.6666666865348816,
0.3333333432674408,
0.9328038692474365
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[
0.3333333432674408,
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0.06719613820314407
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[
0,
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[
0,
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0
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[
0.8323710560798645,
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0.25
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[
0.8323710560798645,
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0.25
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[
0.3352579176425934,
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0.25
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[
0.1676289588212967,
0.8323710560798645,
0.75
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[
0.1676289588212967,
0.3352579176425934,
0.75
],
[
0.6647420525550842,
0.8323710560798645,
0.75
]
] |
{
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"c": 10.163644790649414,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KSn2
|
hard_negative
| false
| null | 0
| 0.07331
| -0.151704
| true
|
[
"metallic"
] | null |
mp-1103426
|
[
"Cu",
"Yb"
] |
[
70,
70,
70,
70,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 2
|
[
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0.3333333432674408,
0.6666666865348816,
0.44292354583740234
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[
0.6666666865348816,
0.3333333432674408,
0.5570764541625977
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[
0.6666666865348816,
0.3333333432674408,
0.9429235458374023
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[
0.3333333432674408,
0.6666666865348816,
0.05707646161317825
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[
0,
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0.5
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[
0,
0,
0
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| 194
|
YbCu2
|
hard_negative
| false
| null | 0
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| -0.252066
| true
|
[
"metallic"
] | null |
mp-1103459
|
[
"Re",
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[
93,
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93,
93,
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75,
75,
75,
75,
75,
75,
75
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[
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| 194
|
NpRe2
|
hard_negative
| false
| null | 0
| 0.284826
| 0.284826
| true
|
[
"metallic"
] | null |
mp-1103467
|
[
"Fe",
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[
70,
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26,
26,
26,
26,
26,
26,
26,
26
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[
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}
| 194
|
YbFe2
|
hard_negative
| false
| null | 0
| 0
| -0.051007
| true
|
[
"metallic"
] | null |
mp-1103618
|
[
"Ni",
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[
41,
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41,
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28,
28,
28,
28,
28,
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28
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[
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}
| 194
|
NbNi2
|
hard_negative
| false
| null | 0
| 0.07627
| -0.191379
| true
|
[
"metallic"
] | null |
mp-1103739
|
[
"Lu",
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[
71,
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71,
75,
75,
75,
75,
75,
75,
75,
75
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|
[
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| 194
|
LuRe2
|
hard_negative
| false
| null | 0
| 0
| -0.318921
| true
|
[
"metallic"
] | null |
mp-1103797
|
[
"Re",
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[
94,
94,
94,
94,
75,
75,
75,
75,
75,
75,
75,
75
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| 2
|
[
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| 194
|
PuRe2
|
hard_negative
| false
| null | 0
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| 0.322736
| true
|
[
"metallic"
] | null |
mp-1103990
|
[
"C",
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[
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6,
6,
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6,
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6
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| 2
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[
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| 194
|
EuC6
|
hard_negative
| false
| null | 0
| 0
| -0.112556
| true
|
[
"metallic"
] | null |
mp-1104594
|
[
"B",
"Mo"
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[
5,
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5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42
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| 2
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[
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{
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| 194
|
B5Mo2
|
hard_negative
| false
| null | 0
| 0.79745
| 0.4129
| true
|
[
"metallic"
] | null |
mp-1105617
|
[
"B",
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[
43,
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5,
5,
5,
5,
5,
5,
5,
5,
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| 2
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[
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{
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| 194
|
TcB4
|
hard_negative
| false
| null | 0
| 0.668066
| 0.384577
| true
|
[
"metallic"
] | null |
mp-1105856
|
[
"Pt",
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] |
[
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93,
93,
93,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
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| 2
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[
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{
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| 194
|
NpPt3
|
hard_negative
| false
| null | 0
| 0
| -0.942482
| true
|
[
"metallic"
] | null |
mp-1105911
|
[
"Ti",
"Pd"
] |
[
22,
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22,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
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| 2
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{
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| 194
|
TiPd3
|
hard_negative
| false
| null | 0
| 0
| -0.654274
| true
|
[
"metallic"
] | null |
mp-1106346
|
[
"B",
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[
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5,
5,
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5,
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42,
42,
42,
42
] | 20
| 2
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[
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] |
{
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| 194
|
B4Mo
|
hard_negative
| false
| null | 0
| 0.532297
| 0.263112
| true
|
[
"metallic"
] | null |
mp-1114
|
[
"P",
"V"
] |
[
23,
23,
15,
15
] | 4
| 2
|
[
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] |
{
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| 194
|
VP
|
hard_negative
| false
| null | 0
| 0
| -0.861504
| true
|
[
"metallic"
] | null |
mp-1116
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 38
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.33257806301116943,
0.16628903150558472,
0.02160480059683323
],
[
0.8337109684944153,
0.16628903150558472,
0.02160480059683323
],
[
0.8337109684944153,
0.6674219369888306,
0.02160480059683323
],
[
0.16628903150558472,
0.33257806301116943,
0.5216047763824463
],
[
0.6666666865348816,
0.3333333432674408,
0.6026862859725952
],
[
0.3333333432674408,
0.6666666865348816,
0.10268629342317581
],
[
0.3333333432674408,
0.6666666865348816,
0.3973137140274048
],
[
0.6666666865348816,
0.3333333432674408,
0.8973137140274048
],
[
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
],
[
0.9611690044403076,
0.632360577583313,
0.75
],
[
0.32880836725234985,
0.9611690044403076,
0.25
],
[
0.632360577583313,
0.6711916327476501,
0.25
],
[
0.3676393926143646,
0.32880836725234985,
0.75
],
[
0.6711916327476501,
0.03883102163672447,
0.75
],
[
0.03883102163672447,
0.6711916327476501,
0.25
],
[
0.632360577583313,
0.9611690044403076,
0.25
],
[
0.03883102163672447,
0.3676393926143646,
0.25
],
[
0.32880836725234985,
0.3676393926143646,
0.25
],
[
0.6711916327476501,
0.632360577583313,
0.75
],
[
0.9611690044403076,
0.32880836725234985,
0.75
],
[
0.3676393926143646,
0.03883102163672447,
0.75
],
[
0.8337109684944153,
0.6674219369888306,
0.4783951938152313
],
[
0.16628903150558472,
0.8337109684944153,
0.9783952236175537
],
[
0.6674219369888306,
0.8337109684944153,
0.9783952236175537
],
[
0.33257806301116943,
0.16628903150558472,
0.4783951938152313
],
[
0.8337109684944153,
0.16628903150558472,
0.4783951938152313
],
[
0.16628903150558472,
0.8337109684944153,
0.5216047763824463
],
[
0.6674219369888306,
0.8337109684944153,
0.5216047763824463
],
[
0.16628903150558472,
0.33257806301116943,
0.9783952236175537
]
] |
{
"a": 10.466107368469238,
"b": 10.466107368469238,
"c": 10.271073341369629,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sr2Mg17
|
hard_negative
| false
| null | 0
| 0
| -0.039536
| true
|
[
"metallic"
] | null |
mp-1120748
|
[
"Mo",
"Te"
] |
[
52,
52,
42,
42
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.3845062255859375,
"b": 4.3845062255859375,
"c": 5.209263801574707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TeMo
|
hard_negative
| false
| null | 0
| 0.458642
| 0.19397
| true
|
[
"metallic"
] | null |
mp-1120767
|
[
"Na",
"Cl"
] |
[
11,
11,
17,
17
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.9257707595825195,
"b": 3.9257707595825195,
"c": 7.0948381423950195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NaCl
|
general_inorganic
| false
| null | 4.3847
| 0.058771
| -1.979631
| false
|
[
"halide"
] | null |
mp-11209
|
[
"Al",
"As"
] |
[
13,
13,
33,
33
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.7849013805389404,
"b": 3.7849013805389404,
"c": 5.9955010414123535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AlAs
|
hard_negative
| false
| null | 0
| 0.248297
| -0.378745
| true
|
[
"metallic"
] | null |
mp-11220
|
[
"Al",
"Sc"
] |
[
21,
21,
21,
21,
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": 4.892611503601074,
"b": 4.892611503601074,
"c": 6.1614203453063965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc2Al
|
hard_negative
| false
| null | 0
| 0
| -0.366392
| true
|
[
"metallic"
] | null |
mp-11232
|
[
"Al",
"Y"
] |
[
39,
39,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.23989099264144897,
0.11994549632072449,
0.75
],
[
0.11994549632072449,
0.23989099264144897,
0.25
],
[
0.11994549632072449,
0.8800544738769531,
0.25
],
[
0.8800544738769531,
0.11994549632072449,
0.75
],
[
0.8800544738769531,
0.760109007358551,
0.75
],
[
0.760109007358551,
0.8800544738769531,
0.25
]
] |
{
"a": 7.972052097320557,
"b": 7.972052097320557,
"c": 4.284805774688721,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YAl3
|
hard_negative
| false
| null | 0
| 0.946942
| 0.472422
| true
|
[
"metallic"
] | null |
mp-1124
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.06223443150520325
],
[
0.6666666865348816,
0.3333333432674408,
0.5622344017028809
],
[
0.6666666865348816,
0.3333333432674408,
0.9377655982971191
],
[
0.3333333432674408,
0.6666666865348816,
0.43776556849479675
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.1697794795036316,
0.3395589590072632,
0.75
],
[
0.8302205204963684,
0.1697794795036316,
0.25
],
[
0.3395589590072632,
0.1697794795036316,
0.25
],
[
0.6604410409927368,
0.8302205204963684,
0.75
],
[
0.1697794795036316,
0.8302205204963684,
0.75
],
[
0.8302205204963684,
0.6604410409927368,
0.25
]
] |
{
"a": 5.156811714172363,
"b": 5.156811714172363,
"c": 8.372856140136719,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgZn2
|
hard_negative
| false
| null | 0
| 0
| -0.13063
| true
|
[
"metallic"
] | null |
mp-11270
|
[
"Be",
"Mn"
] |
[
25,
25,
25,
25,
4,
4,
4,
4,
4,
4,
4,
4
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0626097097992897
],
[
0.6666666865348816,
0.3333333432674408,
0.5626097321510315
],
[
0.6666666865348816,
0.3333333432674408,
0.9373902678489685
],
[
0.3333333432674408,
0.6666666865348816,
0.4373902976512909
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8297475576400757,
0.6594951152801514,
0.25
],
[
0.1702524572610855,
0.8297475576400757,
0.75
],
[
0.6594951152801514,
0.8297475576400757,
0.75
],
[
0.340504914522171,
0.1702524572610855,
0.25
],
[
0.8297475576400757,
0.1702524572610855,
0.25
],
[
0.1702524572610855,
0.340504914522171,
0.75
]
] |
{
"a": 4.181028366088867,
"b": 4.181028366088867,
"c": 6.796675682067871,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnBe2
|
hard_negative
| false
| null | 0
| 0
| -0.250302
| true
|
[
"metallic"
] | null |
mp-11275
|
[
"Be",
"Re"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
75,
75,
75,
75
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8310348987579346,
0.6620698571205139,
0.25
],
[
0.16896508634090424,
0.8310348987579346,
0.75
],
[
0.6620698571205139,
0.8310348987579346,
0.75
],
[
0.33793017268180847,
0.16896508634090424,
0.25
],
[
0.8310348987579346,
0.16896508634090424,
0.25
],
[
0.16896508634090424,
0.33793017268180847,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.0611751414835453
],
[
0.6666666865348816,
0.3333333432674408,
0.5611751675605774
],
[
0.6666666865348816,
0.3333333432674408,
0.9388248324394226
],
[
0.3333333432674408,
0.6666666865348816,
0.438824862241745
]
] |
{
"a": 4.361682891845703,
"b": 4.361682891845703,
"c": 7.122713088989258,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be2Re
|
hard_negative
| false
| null | 0
| 0
| -0.379553
| true
|
[
"metallic"
] | null |
mp-11281
|
[
"Be",
"V"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
23,
23,
23,
23
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8286049365997314,
0.6572098731994629,
0.25
],
[
0.17139506340026855,
0.8286049365997314,
0.75
],
[
0.6572098731994629,
0.8286049365997314,
0.75
],
[
0.3427901268005371,
0.17139506340026855,
0.25
],
[
0.8286049365997314,
0.17139506340026855,
0.25
],
[
0.17139506340026855,
0.3427901268005371,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.06711126118898392
],
[
0.6666666865348816,
0.3333333432674408,
0.5671112537384033
],
[
0.6666666865348816,
0.3333333432674408,
0.9328887462615967
],
[
0.3333333432674408,
0.6666666865348816,
0.4328887462615967
]
] |
{
"a": 4.361532688140869,
"b": 4.361532688140869,
"c": 7.033209323883057,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be2V
|
hard_negative
| false
| null | 0
| 0
| -0.21818
| true
|
[
"metallic"
] | null |
mp-11282
|
[
"Be",
"W"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
74,
74,
74,
74
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8299159407615662,
0.6598319411277771,
0.25
],
[
0.17008404433727264,
0.8299159407615662,
0.75
],
[
0.6598319411277771,
0.8299159407615662,
0.75
],
[
0.3401680886745453,
0.17008404433727264,
0.25
],
[
0.8299159407615662,
0.17008404433727264,
0.25
],
[
0.17008404433727264,
0.3401680886745453,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.06326571851968765
],
[
0.6666666865348816,
0.3333333432674408,
0.5632657408714294
],
[
0.6666666865348816,
0.3333333432674408,
0.9367342591285706
],
[
0.3333333432674408,
0.6666666865348816,
0.43673428893089294
]
] |
{
"a": 4.444094181060791,
"b": 4.444094181060791,
"c": 7.307215690612793,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be2W
|
hard_negative
| false
| null | 0
| 0
| -0.303592
| true
|
[
"metallic"
] | null |
mp-11284
|
[
"Ca",
"Ga"
] |
[
20,
20,
31,
31,
31,
31
] | 6
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.04252573102712631
],
[
0.6666666865348816,
0.3333333432674408,
0.5425257086753845
],
[
0.6666666865348816,
0.3333333432674408,
0.9574742913246155
],
[
0.3333333432674408,
0.6666666865348816,
0.4574742615222931
]
] |
{
"a": 4.443261623382568,
"b": 4.443261623382568,
"c": 7.387664318084717,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaGa2
|
hard_negative
| false
| null | 0
| 0
| -0.595009
| true
|
[
"metallic"
] | null |
mp-11345
|
[
"P",
"Zr"
] |
[
40,
40,
40,
40,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.38415002822875977
],
[
0.6666666865348816,
0.3333333432674408,
0.8841500282287598
],
[
0.6666666865348816,
0.3333333432674408,
0.6158499717712402
],
[
0.3333333432674408,
0.6666666865348816,
0.11584997922182083
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7087087631225586,
"b": 3.7087087631225586,
"c": 12.567780494689941,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrP
|
hard_negative
| false
| null | 0
| 0
| -1.373018
| true
|
[
"metallic"
] | null |
mp-1136
|
[
"Na",
"As"
] |
[
11,
11,
11,
11,
11,
11,
33,
33
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9195449948310852
],
[
0.6666666865348816,
0.3333333432674408,
0.4195449948310852
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5804550051689148
],
[
0.6666666865348816,
0.3333333432674408,
0.0804549977183342
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.027015686035156,
"b": 5.027015686035156,
"c": 8.95782470703125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Na3As
|
hard_negative
| false
| null | 0.0926
| 0.000495
| -0.552479
| false
| null | null |
mp-1139
|
[
"Co",
"Mo"
] |
[
27,
27,
27,
27,
27,
27,
42,
42
] | 8
| 2
|
[
[
0.8369128704071045,
0.6738258004188538,
0.25
],
[
0.16308711469173431,
0.8369128704071045,
0.75
],
[
0.6738258004188538,
0.8369128704071045,
0.75
],
[
0.32617422938346863,
0.16308711469173431,
0.25
],
[
0.8369128704071045,
0.16308711469173431,
0.25
],
[
0.16308711469173431,
0.32617422938346863,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 5.048240661621094,
"b": 5.048240661621094,
"c": 4.119345664978027,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Co3Mo
|
hard_negative
| false
| null | 0
| 0.125987
| 0.125987
| true
|
[
"metallic"
] | null |
mp-11449
|
[
"Mn",
"Hf"
] |
[
72,
72,
72,
72,
25,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4334751069545746
],
[
0.6666666865348816,
0.3333333432674408,
0.9334750771522522
],
[
0.6666666865348816,
0.3333333432674408,
0.5665249228477478
],
[
0.3333333432674408,
0.6666666865348816,
0.06652490049600601
],
[
0.1707516312599182,
0.3415032625198364,
0.75
],
[
0.8292483687400818,
0.1707516312599182,
0.25
],
[
0.3415032625198364,
0.1707516312599182,
0.25
],
[
0.6584967374801636,
0.8292483687400818,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8292483687400818,
0.6584967374801636,
0.25
],
[
0.1707516312599182,
0.8292483687400818,
0.75
]
] |
{
"a": 4.880953788757324,
"b": 4.880953788757324,
"c": 8.250005722045898,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfMn2
|
hard_negative
| false
| null | 0
| 0
| -0.130002
| true
|
[
"metallic"
] | null |
mp-11453
|
[
"Pd",
"Hf"
] |
[
72,
72,
72,
72,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.16896900534629822,
0.33793801069259644,
0.75
],
[
0.8310309648513794,
0.16896900534629822,
0.25
],
[
0.33793801069259644,
0.16896900534629822,
0.25
],
[
0.6620619893074036,
0.8310309648513794,
0.75
],
[
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
],
[
0.8310309648513794,
0.6620619893074036,
0.25
],
[
0.16896900534629822,
0.8310309648513794,
0.75
]
] |
{
"a": 5.6190948486328125,
"b": 5.6190948486328125,
"c": 9.212307929992676,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfPd3
|
hard_negative
| false
| null | 0
| 0
| -0.896472
| true
|
[
"metallic"
] | null |
mp-11456
|
[
"Hf",
"Pt"
] |
[
72,
72,
72,
72,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
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
],
[
0.8306187391281128,
0.6612375378608704,
0.25
],
[
0.169381245970726,
0.8306187391281128,
0.75
],
[
0.6612375378608704,
0.8306187391281128,
0.75
],
[
0.338762491941452,
0.169381245970726,
0.25
],
[
0.8306187391281128,
0.169381245970726,
0.25
],
[
0.169381245970726,
0.338762491941452,
0.75
]
] |
{
"a": 5.662957668304443,
"b": 5.662957668304443,
"c": 9.252366065979004,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfPt3
|
hard_negative
| false
| null | 0
| 0
| -1.184154
| true
|
[
"metallic"
] | null |
mp-11482
|
[
"Mo",
"Ir"
] |
[
42,
42,
77,
77,
77,
77,
77,
77
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.833682119846344,
0.667364239692688,
0.25
],
[
0.1663178652524948,
0.833682119846344,
0.75
],
[
0.667364239692688,
0.833682119846344,
0.75
],
[
0.3326357305049896,
0.1663178652524948,
0.25
],
[
0.833682119846344,
0.1663178652524948,
0.25
],
[
0.1663178652524948,
0.3326357305049896,
0.75
]
] |
{
"a": 5.509024620056152,
"b": 5.509024620056152,
"c": 4.397953510284424,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MoIr3
|
hard_negative
| false
| null | 0
| 0
| -0.372082
| true
|
[
"metallic"
] | null |
mp-11497
|
[
"Mg",
"Tb"
] |
[
65,
65,
65,
65,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5645815134048462
],
[
0.3333333432674408,
0.6666666865348816,
0.064581498503685
],
[
0.3333333432674408,
0.6666666865348816,
0.4354184865951538
],
[
0.6666666865348816,
0.3333333432674408,
0.9354184865951538
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6577656865119934,
0.8288828134536743,
0.75
],
[
0.8288828134536743,
0.6577656865119934,
0.25
],
[
0.8288828134536743,
0.1711171567440033,
0.25
],
[
0.1711171567440033,
0.8288828134536743,
0.75
],
[
0.1711171567440033,
0.3422343134880066,
0.75
],
[
0.3422343134880066,
0.1711171567440033,
0.25
]
] |
{
"a": 6.050581455230713,
"b": 6.050581455230713,
"c": 9.797148704528809,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbMg2
|
hard_negative
| false
| null | 0
| 0.014693
| -0.045565
| true
|
[
"metallic"
] | null |
mp-11499
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.06432004272937775
],
[
0.6666666865348816,
0.3333333432674408,
0.5643200278282166
],
[
0.6666666865348816,
0.3333333432674408,
0.9356799721717834
],
[
0.3333333432674408,
0.6666666865348816,
0.43567997217178345
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8292438387870789,
0.6584876775741577,
0.25
],
[
0.17075616121292114,
0.8292438387870789,
0.75
],
[
0.6584876775741577,
0.8292438387870789,
0.75
],
[
0.3415123224258423,
0.17075616121292114,
0.25
],
[
0.8292438387870789,
0.17075616121292114,
0.25
],
[
0.17075616121292114,
0.3415123224258423,
0.75
]
] |
{
"a": 6.047979831695557,
"b": 6.047979831695557,
"c": 9.849543571472168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YMg2
|
hard_negative
| false
| null | 0
| 0.011428
| -0.051695
| true
|
[
"metallic"
] | null |
mp-11524
|
[
"Ni",
"Tl"
] |
[
81,
81,
28,
28
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.16926383972168,
"b": 4.16926383972168,
"c": 5.05584716796875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TlNi
|
hard_negative
| false
| null | 0
| 0.228041
| 0.228041
| true
|
[
"metallic"
] | null |
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