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-1326 | [
"Nb",
"Sn"
] | [
41,
41,
41,
41,
41,
41,
50,
50
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.324564456939697,
"b": 5.324564456939697,
"c": 5.324564456939697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Sn | hard_negative | false | null | 0 | 0 | -0.219883 | true | [
"metallic"
] | null |
mp-1373 | [
"Ge",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
32,
32
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.1715264320373535,
"b": 5.1715264320373535,
"c": 5.1715264320373535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Ge | hard_negative | false | null | 0 | 0.053667 | -0.266319 | true | [
"metallic"
] | null |
mp-1387 | [
"Al",
"V"
] | [
13,
13,
23,
23,
23,
23,
23,
23
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
]
] | {
"a": 4.789555072784424,
"b": 4.789555072784424,
"c": 4.789555072784424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | AlV3 | hard_negative | false | null | 0 | 0 | -0.169028 | true | [
"metallic"
] | null |
mp-13909 | [
"K",
"Sn"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
... | 54 | 2 | [
[
0,
0.25,
0.5
],
[
0,
0.75,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6839374303817749,
0.6839374303817749... | {
"a": 12.487303733825684,
"b": 12.487303733825684,
"c": 12.487303733825684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | K4Sn23 | hard_negative | false | null | 0 | 0 | -0.117405 | true | [
"metallic"
] | null |
mp-1412 | [
"Ti",
"Sb"
] | [
22,
22,
22,
22,
22,
22,
51,
51
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.230958938598633,
"b": 5.230958938598633,
"c": 5.230958938598633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ti3Sb | hard_negative | false | null | 0 | 0 | -0.432556 | true | [
"metallic"
] | null |
mp-1458 | [
"Nb",
"Ir"
] | [
41,
41,
41,
41,
41,
41,
77,
77
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.172107219696045,
"b": 5.172107219696045,
"c": 5.172107219696045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Ir | hard_negative | false | null | 0 | 0 | -0.402663 | true | [
"metallic"
] | null |
mp-1545 | [
"Nb",
"Rh"
] | [
41,
41,
41,
41,
41,
41,
45,
45
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.17146110534668,
"b": 5.17146110534668,
"c": 5.17146110534668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Rh | hard_negative | false | null | 0 | 0 | -0.254732 | true | [
"metallic"
] | null |
mp-1555 | [
"V",
"Sb"
] | [
23,
23,
23,
23,
23,
23,
51,
51
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.90962553024292,
"b": 4.90962553024292,
"c": 4.90962553024292,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Sb | hard_negative | false | null | 0 | 0 | -0.263251 | true | [
"metallic"
] | null |
mp-1578 | [
"V",
"Rh"
] | [
23,
23,
23,
23,
23,
23,
45,
45
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.752803325653076,
"b": 4.752803325653076,
"c": 4.752803325653076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Rh | hard_negative | false | null | 0 | 0 | -0.354941 | true | [
"metallic"
] | null |
mp-1585 | [
"V",
"Co"
] | [
23,
23,
23,
23,
23,
23,
27,
27
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.620523929595947,
"b": 4.620523929595947,
"c": 4.620523929595947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Co | hard_negative | false | null | 0 | 0 | -0.145599 | true | [
"metallic"
] | null |
mp-1604 | [
"O",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0,
0.75,
0.5
],
[
0,
0.25,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.25,
0.5,
0
],
[
0.75,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
... | {
"a": 5.602651596069336,
"b": 5.602651596069336,
"c": 5.602651596069336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Pt3O4 | hard_negative | false | null | 0 | 0 | -0.826783 | true | [
"oxide",
"metallic"
] | null |
mp-1609 | [
"Cr",
"Ir"
] | [
24,
24,
24,
24,
24,
24,
77,
77
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.614636421203613,
"b": 4.614636421203613,
"c": 4.614636421203613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cr3Ir | hard_negative | false | null | 0 | 0.22667 | 0.140516 | true | [
"metallic"
] | null |
mp-1630 | [
"Zr",
"Hg"
] | [
40,
40,
40,
40,
40,
40,
80,
80
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.591219902038574,
"b": 5.591219902038574,
"c": 5.591219902038574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Zr3Hg | hard_negative | false | null | 0 | 0 | -0.179215 | true | [
"metallic"
] | null |
mp-1664 | [
"V",
"Pd"
] | [
23,
23,
23,
23,
23,
23,
46,
46
] | 8 | 2 | [
[
0,
0.75,
0.5
],
[
0,
0.25,
0.5
],
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.808751106262207,
"b": 4.808751106262207,
"c": 4.808751106262207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Pd | hard_negative | false | null | 0 | 0 | -0.153891 | true | [
"metallic"
] | null |
mp-1786 | [
"Ti",
"Au"
] | [
22,
22,
22,
22,
22,
22,
79,
79
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.0860066413879395,
"b": 5.0860066413879395,
"c": 5.0860066413879395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ti3Au | hard_negative | false | null | 0 | 0 | -0.386484 | true | [
"metallic"
] | null |
mp-186 | [
"Na",
"Si"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 54 | 2 | [
[
0,
0.25,
0.5
],
[
0,
0.75,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6842464208602905,
0.6842464208602905... | {
"a": 10.185216903686523,
"b": 10.185216903686523,
"c": 10.185216903686523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Na4Si23 | hard_negative | false | null | 0 | 0.02621 | 0.005658 | true | [
"metallic"
] | null |
mp-1932 | [
"Nb",
"Os"
] | [
41,
41,
41,
41,
41,
41,
76,
76
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.171070098876953,
"b": 5.171070098876953,
"c": 5.171070098876953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Os | hard_negative | false | null | 0 | 0 | -0.281671 | true | [
"metallic"
] | null |
mp-2006 | [
"V",
"Ir"
] | [
23,
23,
23,
23,
23,
23,
77,
77
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.762716293334961,
"b": 4.762716293334961,
"c": 4.762716293334961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Ir | hard_negative | false | null | 0 | 0 | -0.558455 | true | [
"metallic"
] | null |
mp-2053 | [
"Nb",
"Sb"
] | [
41,
41,
41,
41,
41,
41,
51,
51
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.302473545074463,
"b": 5.302473545074463,
"c": 5.302473545074463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Sb | hard_negative | false | null | 0 | 0 | -0.345507 | true | [
"metallic"
] | null |
mp-20609 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
8,
8
] | 8 | 2 | [
[
0,
0.25,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.75,
0.5
],
[
0.25,
0.5,
0
],
[
0.75,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.217990875244141,
"b": 5.217990875244141,
"c": 5.217990875244141,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cr3O | hard_negative | false | null | 0 | 1.807543 | 0.821465 | true | [
"oxide",
"metallic"
] | null |
mp-20685 | [
"Cr",
"Ge"
] | [
24,
24,
24,
24,
24,
24,
32,
32
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.549394607543945,
"b": 4.549394607543945,
"c": 4.549394607543945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cr3Ge | hard_negative | false | null | 0 | 0.092203 | 0.092203 | true | [
"metallic"
] | null |
mp-21342 | [
"V",
"Sn"
] | [
23,
23,
23,
23,
23,
23,
50,
50
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.9385881423950195,
"b": 4.9385881423950195,
"c": 4.9385881423950195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Sn | hard_negative | false | null | 0 | 0 | -0.100637 | true | [
"metallic"
] | null |
mp-21369 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
8,
8
] | 8 | 2 | [
[
0.5,
0.75,
0
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[
0,
0.5,
0.75
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[
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0,
0.5
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[
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[
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0.25
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[
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0.5
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[
0.5,
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0.5
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[
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0,
0
]
] | {
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"b": 4.9801411628723145,
"c": 4.9801411628723145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | W3O | hard_negative | false | null | 0 | 3.105507 | 2.341757 | true | [
"oxide",
"metallic"
] | null |
mp-22060 | [
"Nb",
"In"
] | [
41,
41,
41,
41,
41,
41,
49,
49
] | 8 | 2 | [
[
0,
0.75,
0.5
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[
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[
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[
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[
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[
0.5,
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0.25
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.328052520751953,
"b": 5.328052520751953,
"c": 5.328052520751953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3In | hard_negative | false | null | 0 | 0 | -0.049219 | true | [
"metallic"
] | null |
mp-22068 | [
"Nb",
"Pb"
] | [
41,
41,
41,
41,
41,
41,
82,
82
] | 8 | 2 | [
[
0.25,
0,
0.5
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[
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0,
0.5
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[
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0.5,
0.25
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[
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[
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[
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0
],
[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 5.387071132659912,
"b": 5.387071132659912,
"c": 5.387071132659912,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Pb | hard_negative | false | null | 0 | 0.120693 | 0.120693 | true | [
"metallic"
] | null |
mp-2211 | [
"V",
"Pt"
] | [
23,
23,
23,
23,
23,
23,
78,
78
] | 8 | 2 | [
[
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0.75,
0.5
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[
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[
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[
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0.25
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.788086891174316,
"b": 4.788086891174316,
"c": 4.788086891174316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Pt | hard_negative | false | null | 0 | 0 | -0.427115 | true | [
"metallic"
] | null |
mp-22568 | [
"V",
"Ga"
] | [
23,
23,
23,
23,
23,
23,
31,
31
] | 8 | 2 | [
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0
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[
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[
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[
0.5,
0.5,
0.5
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[
0,
0,
0
]
] | {
"a": 4.7643046379089355,
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"c": 4.7643046379089355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Ga | hard_negative | false | null | 0 | 0 | -0.22573 | true | [
"metallic"
] | null |
mp-2339 | [
"Ti",
"Pt"
] | [
22,
22,
22,
22,
22,
22,
78,
78
] | 8 | 2 | [
[
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0.25,
0.5
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[
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[
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[
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[
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[
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0.75
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[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.025763511657715,
"b": 5.025763511657715,
"c": 5.025763511657715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ti3Pt | hard_negative | false | null | 0 | 0 | -0.684364 | true | [
"metallic"
] | null |
mp-2354 | [
"Ti",
"Hg"
] | [
22,
22,
22,
22,
22,
22,
80,
80
] | 8 | 2 | [
[
0.5,
0.25,
0
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[
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[
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0.5
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[
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[
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[
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[
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0.5
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[
0,
0,
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] | {
"a": 5.1770782470703125,
"b": 5.1770782470703125,
"c": 5.1770782470703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ti3Hg | hard_negative | false | null | 0 | 0 | -0.128663 | true | [
"metallic"
] | null |
mp-2377 | [
"Ga",
"Mo"
] | [
31,
31,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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[
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0
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[
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] | {
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"c": 4.9452948570251465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | GaMo3 | hard_negative | false | null | 0 | 0 | -0.167453 | true | [
"metallic"
] | null |
mp-24659 | [
"H",
"U"
] | [
92,
92,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
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0.5,
0.5
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[
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0,
0
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[
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[
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[
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[
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[
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[
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] | {
"a": 4.186106204986572,
"b": 4.186106204986572,
"c": 4.186106204986572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | UH3 | hard_negative | false | null | 0 | 0.011184 | -0.450478 | true | [
"metallic"
] | null |
mp-2496 | [
"Sn",
"Cs"
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50,
50,
50,
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50,
50,
50,
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50,
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[
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0.1926658... | {
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"c": 12.588701248168945,
"alpha": 90,
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"gamma": 90
} | 223 | Cs4Sn23 | hard_negative | false | null | 0 | 0 | -0.188012 | true | [
"metallic"
] | null |
mp-2567 | [
"Si",
"V"
] | [
23,
23,
23,
23,
23,
23,
14,
14
] | 8 | 2 | [
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[
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[
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[
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0
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[
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] | {
"a": 4.683659553527832,
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"c": 4.683659553527832,
"alpha": 90,
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"gamma": 90
} | 223 | V3Si | hard_negative | false | null | 0 | 0 | -0.497314 | true | [
"metallic"
] | null |
mp-259 | [
"Al",
"Mo"
] | [
13,
13,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
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0,
0
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[
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0.5
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[
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[
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[
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[
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] | {
"a": 4.951174259185791,
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"c": 4.951174259185791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | AlMo3 | hard_negative | false | null | 0 | 0 | -0.258336 | true | [
"metallic"
] | null |
mp-2663 | [
"Nb",
"Pt"
] | [
41,
41,
41,
41,
41,
41,
78,
78
] | 8 | 2 | [
[
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0,
0.5
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[
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[
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[
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[
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[
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[
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0
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[
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0.5
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] | {
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"c": 5.194762706756592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Pt | hard_negative | false | null | 0 | 0 | -0.432958 | true | [
"metallic"
] | null |
mp-2670 | [
"Ga",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
31,
31
] | 8 | 2 | [
[
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0,
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[
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[
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[
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[
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[
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[
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0
],
[
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] | {
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"c": 5.1854071617126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Ga | hard_negative | false | null | 0 | 0.058372 | -0.223837 | true | [
"metallic"
] | null |
mp-2752 | [
"Nb",
"Au"
] | [
41,
41,
41,
41,
41,
41,
79,
79
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
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[
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[
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] | {
"a": 5.24101448059082,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Au | hard_negative | false | null | 0 | 0.003469 | -0.112583 | true | [
"metallic"
] | null |
mp-27800 | [
"K",
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... | {
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"alpha": 90,
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} | 223 | K4Ge23 | hard_negative | false | null | 0 | 0.000496 | -0.079904 | true | [
"metallic"
] | null |
mp-28979 | [
"C",
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[
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"alpha": 90,
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"gamma": 90
} | 223 | BaC20 | general_inorganic | false | null | 0.1463 | 0.262682 | 0.235428 | false | null | null |
mp-292 | [
"V",
"As"
] | [
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23,
23,
23,
23,
23,
33,
33
] | 8 | 2 | [
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 223 | V3As | hard_negative | false | null | 0 | 0 | -0.514844 | true | [
"metallic"
] | null |
mp-30185 | [
"Si",
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] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48 | 2 | [
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[
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0.3151459991931915... | {
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"alpha": 90,
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"gamma": 90
} | 223 | BaSi23 | hard_negative | false | null | 0 | 0.147744 | 0.107723 | true | [
"metallic"
] | null |
mp-30186 | [
"Si",
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14,
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14,
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14,
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... | {
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"c": 10.310639381408691,
"alpha": 90,
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"gamma": 90
} | 223 | Ba3Si23 | hard_negative | false | null | 0 | 0.088465 | -0.022361 | true | [
"metallic"
] | null |
mp-30424 | [
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79,
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] | 32 | 2 | [
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[
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0.5
],
[
0.8010700941085815,
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0.5
],
[
0.3369249105453491,
0.5,
0.1989299058914... | {
"a": 7.861043453216553,
"b": 7.861043453216553,
"c": 7.861043453216553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Zn3Au | hard_negative | false | null | 0 | 0 | -0.176855 | true | [
"metallic"
] | null |
mp-30788 | [
"Mo",
"Sn"
] | [
50,
50,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
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[
0,
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0.25
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[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
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0
]
] | {
"a": 5.099885940551758,
"b": 5.099885940551758,
"c": 5.099885940551758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | SnMo3 | hard_negative | false | null | 0 | 0.055092 | 0.055092 | true | [
"metallic"
] | null |
mp-30790 | [
"Zr",
"Mo"
] | [
40,
40,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
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[
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[
0.5,
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0
],
[
0.75,
0,
0.5
],
[
0.25,
0,
0.5
]
] | {
"a": 5.20605993270874,
"b": 5.20605993270874,
"c": 5.20605993270874,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | ZrMo3 | hard_negative | false | null | 0 | 0.332144 | 0.227825 | true | [
"metallic"
] | null |
mp-30830 | [
"V",
"Pb"
] | [
23,
23,
23,
23,
23,
23,
82,
82
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
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0
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[
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0.5
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[
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[
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[
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0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.027516841888428,
"b": 5.027516841888428,
"c": 5.027516841888428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Pb | hard_negative | false | null | 0 | 0.247814 | 0.247814 | true | [
"metallic"
] | null |
mp-30871 | [
"Sn",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
50,
50
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
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0.5,
0.75
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[
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],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.298978805541992,
"b": 5.298978805541992,
"c": 5.298978805541992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ta3Sn | hard_negative | false | null | 0 | 0 | -0.076529 | true | [
"metallic"
] | null |
mp-30876 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
50,
50
] | 8 | 2 | [
[
0.5,
0.25,
0
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[
0.5,
0.75,
0
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[
0.25,
0,
0.5
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[
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0.5
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[
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[
0,
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0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.638735771179199,
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"c": 5.638735771179199,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Zr3Sn | hard_negative | false | null | 0 | 0.028289 | -0.398645 | true | [
"metallic"
] | null |
mp-416 | [
"Cr",
"Os"
] | [
24,
24,
24,
24,
24,
24,
76,
76
] | 8 | 2 | [
[
0.75,
0.5,
0
],
[
0.25,
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0
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[
0.5,
0,
0.75
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[
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[
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[
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[
0.5,
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0.5
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[
0,
0,
0
]
] | {
"a": 4.61734676361084,
"b": 4.61734676361084,
"c": 4.61734676361084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cr3Os | hard_negative | false | null | 0 | 0.224185 | 0.224185 | true | [
"metallic"
] | null |
mp-446 | [
"Cr",
"Pt"
] | [
24,
24,
24,
24,
24,
24,
78,
78
] | 8 | 2 | [
[
0.25,
0,
0.5
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[
0.75,
0,
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[
0,
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0.25
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[
0,
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0.75
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[
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[
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0
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.703719139099121,
"b": 4.703719139099121,
"c": 4.703719139099121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cr3Pt | hard_negative | false | null | 0 | 0.247039 | 0.109119 | true | [
"metallic"
] | null |
mp-494 | [
"Ge",
"Mo"
] | [
32,
32,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.25,
0,
0.5
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[
0.75,
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0.5
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[
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[
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[
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0
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[
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]
] | {
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"b": 4.939964771270752,
"c": 4.939964771270752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | GeMo3 | hard_negative | false | null | 0 | 0 | -0.154945 | true | [
"metallic"
] | null |
mp-504970 | [
"H",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
1,
1,
1,
1,
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32 | 2 | [
[
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[
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[
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[
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[
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[
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0.15513412654399872,
0.30405920... | {
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"c": 6.667596340179443,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | UH3 | hard_negative | false | null | 0 | 0 | -0.461662 | true | [
"metallic"
] | null |
mp-505570 | [
"H",
"Pa"
] | [
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91,
91,
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32 | 2 | [
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[
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[
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[
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[
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[
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[
0,
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0.30351167... | {
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"c": 6.713622570037842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | PaH3 | hard_negative | false | null | 0 | 0 | -0.42285 | true | [
"metallic"
] | null |
mp-531 | [
"Si",
"K"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 54 | 2 | [
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | K4Si23 | hard_negative | false | null | 0 | 0.010719 | -0.029964 | true | [
"metallic"
] | null |
mp-541 | [
"Sb",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
51,
51
] | 8 | 2 | [
[
0.25,
0,
0.5
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[
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0,
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[
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[
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[
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[
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0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.275097846984863,
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"c": 5.275097846984863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ta3Sb | hard_negative | false | null | 0 | 0 | -0.147627 | true | [
"metallic"
] | null |
mp-544 | [
"Ti",
"Ir"
] | [
22,
22,
22,
22,
22,
22,
77,
77
] | 8 | 2 | [
[
0.5,
0.25,
0
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[
0.5,
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0
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[
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[
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[
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[
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[
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0.5
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[
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0,
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]
] | {
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"c": 4.99972677230835,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ti3Ir | hard_negative | false | null | 0 | 0 | -0.576283 | true | [
"metallic"
] | null |
mp-557024 | [
"O",
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] | [
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14,
14,
14,
14,
14,
14,
14,
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14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
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8,
8,
... | 144 | 2 | [
[
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[
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[
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],
[
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0.808968663215637... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | SiO2 | general_inorganic | false | null | 5.9023 | 0.070882 | -3.201949 | false | [
"oxide",
"silicate"
] | null |
mp-568014 | [
"Nb",
"Bi"
] | [
41,
41,
41,
41,
41,
41,
83,
83
] | 8 | 2 | [
[
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0.25,
0
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[
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[
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[
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[
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[
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[
0,
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[
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]
] | {
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"c": 5.375729560852051,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Bi | hard_negative | false | null | 0 | 0 | -0.030584 | true | [
"metallic"
] | null |
mp-568564 | [
"V",
"Cd"
] | [
23,
23,
23,
23,
23,
23,
48,
48
] | 8 | 2 | [
[
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0.25,
0
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[
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[
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[
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[
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[
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[
0,
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[
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] | {
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"c": 4.958049774169922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Cd | hard_negative | false | null | 0 | 0.331718 | 0.331718 | true | [
"metallic"
] | null |
mp-569249 | [
"Ta",
"Au"
] | [
73,
73,
73,
73,
73,
73,
79,
79
] | 8 | 2 | [
[
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0.25,
0
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[
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[
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[
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[
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[
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[
0,
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[
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] | {
"a": 5.214986801147461,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ta3Au | hard_negative | false | null | 0 | 0 | -0.054571 | true | [
"metallic"
] | null |
mp-569366 | [
"Nb",
"Tl"
] | [
41,
41,
41,
41,
41,
41,
81,
81
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
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[
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[
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] | {
"a": 5.363015174865723,
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"c": 5.363015174865723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Tl | hard_negative | false | null | 0 | 0.208329 | 0.208329 | true | [
"metallic"
] | null |
mp-570751 | [
"Nb",
"Te"
] | [
41,
41,
41,
41,
41,
41,
52,
52
] | 8 | 2 | [
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[
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[
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] | {
"a": 5.291011333465576,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Te | hard_negative | false | null | 0 | 0.045607 | -0.263275 | true | [
"metallic"
] | null |
mp-639512 | [
"O",
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... | 138 | 2 | [
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0.... | {
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"alpha": 90,
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} | 223 | SiO2 | general_inorganic | false | null | 5.6882 | 0.015216 | -3.257615 | false | [
"oxide",
"silicate"
] | null |
mp-640551 | [
"Si",
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0
],
[
0,
0.25,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0.75,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.75,
0.5
],
[
0.1850609928369522,
0.814939022064209,... | {
"a": 10.404287338256836,
"b": 10.404287338256836,
"c": 10.404287338256836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ba4Si23 | hard_negative | false | null | 0 | 0.089485 | -0.052811 | true | [
"metallic"
] | null |
mp-672337 | [
"V",
"Ge"
] | [
23,
23,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.75
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[
0.5,
0.25,
0
],
[
0,
0.5,
0.25
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
]
] | {
"a": 5.098357200622559,
"b": 5.098357200622559,
"c": 5.098357200622559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | VGe3 | hard_negative | false | null | 0 | 0.367894 | 0.217071 | true | [
"metallic"
] | null |
mp-7226 | [
"V",
"Ni"
] | [
23,
23,
23,
23,
23,
23,
28,
28
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.639705657958984,
"b": 4.639705657958984,
"c": 4.639705657958984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Ni | hard_negative | false | null | 0 | 0 | -0.154016 | true | [
"metallic"
] | null |
mp-729 | [
"Si",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
14,
14
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
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0,
0.5
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[
0.25,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.481238842010498,
"b": 4.481238842010498,
"c": 4.481238842010498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cr3Si | hard_negative | false | null | 0 | 0 | -0.142332 | true | [
"metallic"
] | null |
mp-796 | [
"Al",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
13,
13
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
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[
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0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.207324504852295,
"b": 5.207324504852295,
"c": 5.207324504852295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Al | hard_negative | false | null | 0 | 0.040917 | -0.218436 | true | [
"metallic"
] | null |
mp-801 | [
"Mo",
"Os"
] | [
42,
42,
42,
42,
42,
42,
76,
76
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.9762864112854,
"b": 4.9762864112854,
"c": 4.9762864112854,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Mo3Os | hard_negative | false | null | 0 | 0.001757 | 0.001757 | true | [
"metallic"
] | null |
mp-839 | [
"V",
"Au"
] | [
23,
23,
23,
23,
23,
23,
79,
79
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
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[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.853190898895264,
"b": 4.853190898895264,
"c": 4.853190898895264,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Au | hard_negative | false | null | 0 | 0 | -0.088406 | true | [
"metallic"
] | null |
mp-958 | [
"Cr",
"Rh"
] | [
24,
24,
24,
24,
24,
24,
45,
45
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
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[
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0.75
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[
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[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.637730121612549,
"b": 4.637730121612549,
"c": 4.637730121612549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cr3Rh | hard_negative | false | null | 0 | 0.111506 | 0.062438 | true | [
"metallic"
] | null |
mp-1011697 | [
"Se",
"Cs"
] | [
55,
55,
55,
55,
34,
34
] | 6 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
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[
0.25,
0.75,
0.75
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[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 7.882445812225342,
"b": 7.882445812225342,
"c": 7.882445812225342,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Cs2Se | general_inorganic | false | null | 0.6132 | 0.30554 | -0.95949 | false | null | null |
mp-1021503 | [
"O",
"Si"
] | [
14,
14,
8,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
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[
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0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
]
] | {
"a": 3.80704402923584,
"b": 3.80704402923584,
"c": 3.80704402923584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | SiO2 | general_inorganic | false | null | 4.5285 | 0.397136 | -2.875695 | false | [
"oxide",
"silicate"
] | null |
mp-1072852 | [
"B",
"Cd"
] | [
48,
48,
5,
5,
5,
5
] | 6 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.25,
0.25
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[
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0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.033535957336426,
"b": 5.033535957336426,
"c": 5.033535957336426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | CdB2 | hard_negative | false | null | 0 | 2.572591 | 2.572591 | true | [
"metallic"
] | null |
mp-10729 | [
"O",
"Pd"
] | [
46,
46,
46,
46,
8,
8
] | 6 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
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[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.542346954345703,
"b": 4.542346954345703,
"c": 4.542346954345703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Pd2O | hard_negative | false | null | 0 | 0.138669 | -0.387882 | true | [
"oxide",
"metallic"
] | null |
mp-10735 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
8,
8
] | 6 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.876348972320557,
"b": 4.876348972320557,
"c": 4.876348972320557,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Zr2O | hard_negative | false | null | 0 | 0.228009 | -1.771642 | true | [
"oxide",
"metallic"
] | null |
mp-10762 | [
"As",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
33,
33,
33,
33
] | 10 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
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[
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0.5
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[
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0.75
],
[
0.75,
0.75,
0.25
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[
0.75,
0.25,
0.75
],
[
0.25... | {
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"b": 6.479825019836426,
"c": 6.479825019836426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Cd3As2 | hard_negative | false | null | 0 | 0.161035 | 0.095195 | true | [
"metallic"
] | null |
mp-1077045 | [
"H",
"Ti"
] | [
22,
22,
22,
22,
1,
1
] | 6 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.75
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[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.229199409484863,
"b": 4.229199409484863,
"c": 4.229199409484863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Ti2H | hard_negative | false | null | 0 | 0.045704 | -0.227773 | true | [
"metallic"
] | null |
mp-1084771 | [
"Be",
"P"
] | [
4,
4,
4,
4,
4,
4,
15,
15,
15,
15
] | 10 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
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0.5
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[
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0.25
],
[
0.25,
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0.75
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[
0.75,
0.25,
0.75
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[
0.25... | {
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"c": 5.078384876251221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Be3P2 | general_inorganic | false | null | 0.2102 | 0.156725 | -0.074636 | false | null | null |
mp-1105018 | [
"O",
"Al"
] | [
13,
13,
13,
13,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
... | {
"a": 4.613762855529785,
"b": 4.613762855529785,
"c": 4.613762855529785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Al2O3 | general_inorganic | false | null | 0.2338 | 0.870673 | -2.555878 | false | [
"oxide"
] | null |
mp-11872 | [
"O",
"Ag"
] | [
47,
47,
47,
47,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.75,
0.25,
0.25
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[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.5
],
[
... | {
"a": 5.106607913970947,
"b": 5.106607913970947,
"c": 5.106607913970947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Ag2O3 | hard_negative | false | null | 0 | 0.189694 | -0.184989 | true | [
"oxide",
"metallic"
] | null |
mp-1206845 | [
"O",
"Pt"
] | [
78,
78,
78,
78,
8,
8
] | 6 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.75,
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0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.545985221862793,
"b": 4.545985221862793,
"c": 4.545985221862793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Pt2O | hard_negative | false | null | 0 | 0.435588 | -0.046702 | true | [
"oxide",
"metallic"
] | null |
mp-1207457 | [
"P",
"Zn"
] | [
30,
30,
30,
30,
15,
15
] | 6 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
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],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.295421123504639,
"b": 5.295421123504639,
"c": 5.295421123504639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Zn2P | hard_negative | false | null | 0 | 0.393197 | 0.179342 | true | [
"metallic"
] | null |
mp-1207458 | [
"Zn",
"As"
] | [
30,
30,
30,
30,
33,
33
] | 6 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.596260070800781,
"b": 5.596260070800781,
"c": 5.596260070800781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Zn2As | hard_negative | false | null | 0 | 0.389906 | 0.270221 | true | [
"metallic"
] | null |
mp-1210592 | [
"Mg",
"P"
] | [
12,
12,
12,
12,
15,
15
] | 6 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.666729927062988,
"b": 5.666729927062988,
"c": 5.666729927062988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Mg2P | hard_negative | false | null | 0 | 0.601803 | 0.062048 | true | [
"metallic"
] | null |
mp-1213851 | [
"P",
"Cd"
] | [
48,
48,
48,
48,
15,
15
] | 6 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.831273078918457,
"b": 5.831273078918457,
"c": 5.831273078918457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Cd2P | hard_negative | false | null | 0 | 0.315522 | 0.212874 | true | [
"metallic"
] | null |
mp-1214031 | [
"C",
"Ca"
] | [
20,
20,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3481610119342804,
0.3481610119342804,
0.3481610119342804
],
[
0.651839017868042,
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0.3481610119342804
],
[
0.651839017868042,
0.3481610119342804,
0.651839017868042
],
[
0.84816098... | {
"a": 9.38020133972168,
"b": 9.38020133972168,
"c": 9.38020133972168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | CaC4 | hard_negative | false | null | 0 | 5.128907 | 5.046089 | true | [
"metallic"
] | null |
mp-1214195 | [
"Be",
"C"
] | [
4,
4,
4,
4,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
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0.09068100154399872
],
[
0.9093189835548401,
0.9093189835548401,
0.09068100154399872
],
... | {
"a": 5.893632888793945,
"b": 5.893632888793945,
"c": 5.893632888793945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | BeC2 | general_inorganic | false | null | 3.2247 | 1.128268 | 1.013002 | false | null | null |
mp-1214753 | [
"S",
"Au"
] | [
79,
79,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
]
] | {
"a": 5.396145820617676,
"b": 5.396145820617676,
"c": 5.396145820617676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | AuS2 | hard_negative | false | null | 0 | 0.623257 | 0.564086 | true | [
"sulfide",
"metallic"
] | null |
mp-1214896 | [
"O",
"Ag"
] | [
47,
47,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
]
] | {
"a": 4.6115617752075195,
"b": 4.6115617752075195,
"c": 4.6115617752075195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | AgO2 | hard_negative | false | null | 0 | 0.703532 | 0.391296 | true | [
"oxide",
"metallic"
] | null |
mp-20119 | [
"O",
"Pt"
] | [
78,
78,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.25
]
] | {
"a": 4.483782768249512,
"b": 4.483782768249512,
"c": 4.483782768249512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | PtO2 | hard_negative | false | null | 0 | 0.79367 | -0.132933 | true | [
"oxide",
"metallic"
] | null |
mp-21185 | [
"P",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
15,
15,
15,
15
] | 10 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25... | {
"a": 6.266167163848877,
"b": 6.266167163848877,
"c": 6.266167163848877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Cd3P2 | hard_negative | false | null | 0 | 0.218422 | 0.095244 | true | [
"metallic"
] | null |
mp-22891 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
... | {
"a": 5.588932037353516,
"b": 5.588932037353516,
"c": 5.588932037353516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Bi2O3 | hard_negative | false | null | 0 | 0.361795 | -1.279932 | true | [
"oxide",
"metallic"
] | null |
mp-32927 | [
"O",
"Tb"
] | [
65,
65,
65,
65,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
... | {
"a": 5.383583068847656,
"b": 5.383583068847656,
"c": 5.383583068847656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Tb2O3 | hard_negative | false | null | 0 | 0.480352 | -3.501829 | true | [
"oxide",
"metallic"
] | null |
mp-33216 | [
"O",
"Pu"
] | [
94,
94,
94,
94,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
... | {
"a": 5.3897480964660645,
"b": 5.3897480964660645,
"c": 5.3897480964660645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Pu2O3 | hard_negative | false | null | 0 | 0.145645 | -3.159408 | true | [
"oxide",
"metallic"
] | null |
mp-353 | [
"O",
"Ag"
] | [
47,
47,
47,
47,
8,
8
] | 6 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.753990650177002,
"b": 4.753990650177002,
"c": 4.753990650177002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Ag2O | hard_negative | false | null | 0 | 0 | -0.315634 | true | [
"oxide",
"metallic"
] | null |
mp-551685 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
8,
8
] | 6 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.472353935241699,
"b": 5.472353935241699,
"c": 5.472353935241699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Pb2O | hard_negative | false | null | 0 | 0.356317 | -0.623664 | true | [
"oxide",
"metallic"
] | null |
mp-561301 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
... | 144 | 2 | [
[
0.6892520189285278,
0.5143619775772095,
0.15444399416446686
],
[
0.6892520189285278,
0.8455560207366943,
0.48563799262046814
],
[
0.15444399416446686,
0.48563799262046814,
0.31074801087379456
],
[
0.6892520189285278,
0.15444399416446686,
0.51436197757720... | {
"a": 12.646489143371582,
"b": 12.646489143371582,
"c": 12.646489143371582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | SiO2 | general_inorganic | false | null | 1.9958 | 0.498933 | -2.773898 | false | [
"oxide",
"silicate"
] | null |
mp-570697 | [
"C",
"Ca"
] | [
20,
20,
20,
20,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.09113900363445282,
0.908860981464386,
0.09113900363445282
],
[
0.591139018535614,
0.4088610112667084,
0.4088610112667084
],
[
... | {
"a": 6.080745220184326,
"b": 6.080745220184326,
"c": 6.080745220184326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | CaC2 | general_inorganic | false | null | 1.7605 | 0.764373 | 0.626343 | false | null | null |
mp-673165 | [
"O",
"Dy"
] | [
66,
66,
66,
66,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
... | {
"a": 4.4975199699401855,
"b": 4.4975199699401855,
"c": 4.4975199699401855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Dy2O3 | hard_negative | false | null | 0 | 3.143643 | -0.861403 | true | [
"oxide",
"metallic"
] | null |
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