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-11407 | [
"Ga",
"Pt"
] | [
31,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.9098775386810303,
"b": 3.9098775386810303,
"c": 3.9098775386810303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaPt3 | hard_negative | false | null | 0 | 0.014427 | -0.429735 | true | [
"metallic"
] | null |
mp-11418 | [
"Ga",
"Tb"
] | [
65,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.255082130432129,
"b": 4.255082130432129,
"c": 4.255082130432129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbGa3 | hard_negative | false | null | 0 | 0.051656 | -0.554751 | true | [
"metallic"
] | null |
mp-11422 | [
"Gd",
"Hg"
] | [
64,
80
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.734113931655884,
"b": 3.734113931655884,
"c": 3.734113931655884,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdHg | hard_negative | false | null | 0 | 0 | -0.53609 | true | [
"metallic"
] | null |
mp-11447 | [
"Te",
"U"
] | [
92,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.752686023712158,
"b": 3.752686023712158,
"c": 3.752686023712158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | UTe | hard_negative | false | null | 0 | 0.096336 | -0.874058 | true | [
"metallic"
] | null |
mp-11452 | [
"Hf",
"Os"
] | [
72,
76
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2434654235839844,
"b": 3.2434654235839844,
"c": 3.2434654235839844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfOs | hard_negative | false | null | 0 | 0 | -0.845914 | true | [
"metallic"
] | null |
mp-11455 | [
"Hf",
"Pt"
] | [
72,
78
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.329777956008911,
"b": 3.329777956008911,
"c": 3.329777956008911,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfPt | hard_negative | false | null | 0 | 0.172597 | -1.08799 | true | [
"metallic"
] | null |
mp-11457 | [
"Rh",
"Hf"
] | [
72,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.249046802520752,
"b": 3.249046802520752,
"c": 3.249046802520752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfRh | hard_negative | false | null | 0 | 0.011649 | -0.895069 | true | [
"metallic"
] | null |
mp-11460 | [
"Tc",
"Hf"
] | [
72,
43
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2473666667938232,
"b": 3.2473666667938232,
"c": 3.2473666667938232,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfTc | hard_negative | false | null | 0 | 0 | -0.528264 | true | [
"metallic"
] | null |
mp-11467 | [
"Nd",
"Hg"
] | [
60,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8167078495025635,
"b": 3.8167078495025635,
"c": 3.8167078495025635,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdHg | hard_negative | false | null | 0 | 0 | -0.557896 | true | [
"metallic"
] | null |
mp-11469 | [
"Pr",
"Hg"
] | [
59,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.845686674118042,
"b": 3.845686674118042,
"c": 3.845686674118042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrHg | hard_negative | false | null | 0 | 0 | -0.548089 | true | [
"metallic"
] | null |
mp-11471 | [
"Sc",
"Hg"
] | [
21,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.505592107772827,
"b": 3.505592107772827,
"c": 3.505592107772827,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScHg | hard_negative | false | null | 0 | 0 | -0.481826 | true | [
"metallic"
] | null |
mp-11473 | [
"Hg",
"Tl"
] | [
81,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.844611167907715,
"b": 3.844611167907715,
"c": 3.844611167907715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlHg | hard_negative | false | null | 0 | 0.014845 | -0.003333 | true | [
"metallic"
] | null |
mp-11474 | [
"Hg",
"Tl"
] | [
81,
80,
80,
80
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.805497646331787,
"b": 4.805497646331787,
"c": 4.805497646331787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlHg3 | hard_negative | false | null | 0 | 0 | -0.027267 | true | [
"metallic"
] | null |
mp-11475 | [
"Tm",
"Hg"
] | [
69,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6443824768066406,
"b": 3.6443824768066406,
"c": 3.6443824768066406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmHg | hard_negative | false | null | 0 | 0 | -0.565095 | true | [
"metallic"
] | null |
mp-11476 | [
"Ho",
"Ir"
] | [
67,
77
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3899433612823486,
"b": 3.3899433612823486,
"c": 3.3899433612823486,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoIr | hard_negative | false | null | 0 | 0 | -0.878808 | true | [
"metallic"
] | null |
mp-11477 | [
"Sn",
"Ho"
] | [
67,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.6811370849609375,
"b": 4.6811370849609375,
"c": 4.6811370849609375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoSn3 | hard_negative | false | null | 0 | 0.027416 | -0.403801 | true | [
"metallic"
] | null |
mp-11478 | [
"Ga",
"Ag"
] | [
31,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3172268867492676,
"b": 3.3172268867492676,
"c": 3.3172268867492676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaAg | hard_negative | false | null | 0 | 0.088553 | 0.07331 | true | [
"metallic"
] | null |
mp-11483 | [
"Tm",
"Ir"
] | [
69,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3565778732299805,
"b": 3.3565778732299805,
"c": 3.3565778732299805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmIr | hard_negative | false | null | 0 | 0 | -0.954629 | true | [
"metallic"
] | null |
mp-11484 | [
"Zr",
"Ir"
] | [
40,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3173298835754395,
"b": 3.3173298835754395,
"c": 3.3173298835754395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrIr | hard_negative | false | null | 0 | 0.081342 | -0.927919 | true | [
"metallic"
] | null |
mp-11487 | [
"La",
"Pt"
] | [
57,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.214433670043945,
"b": 4.214433670043945,
"c": 4.214433670043945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaPt3 | hard_negative | false | null | 0 | 0.141291 | -0.902146 | true | [
"metallic"
] | null |
mp-11488 | [
"La",
"Tl"
] | [
57,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9723780155181885,
"b": 3.9723780155181885,
"c": 3.9723780155181885,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaTl | hard_negative | false | null | 0 | 0 | -0.417936 | true | [
"metallic"
] | null |
mp-11494 | [
"Lu",
"Pb"
] | [
71,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.825942039489746,
"b": 4.825942039489746,
"c": 4.825942039489746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuPb3 | hard_negative | false | null | 0 | 0.022627 | -0.177052 | true | [
"metallic"
] | null |
mp-11495 | [
"Ru",
"Lu"
] | [
71,
44
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.305988073348999,
"b": 3.305988073348999,
"c": 3.305988073348999,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuRu | hard_negative | false | null | 0 | 0 | -0.468461 | true | [
"metallic"
] | null |
mp-11496 | [
"Zn",
"Lu"
] | [
71,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4557883739471436,
"b": 3.4557883739471436,
"c": 3.4557883739471436,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuZn | hard_negative | false | null | 0 | 0 | -0.408413 | true | [
"metallic"
] | null |
mp-11498 | [
"Mg",
"Tl"
] | [
12,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6378026008605957,
"b": 3.6378026008605957,
"c": 3.6378026008605957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgTl | hard_negative | false | null | 0 | 0 | -0.016989 | true | [
"metallic"
] | null |
mp-1150 | [
"Rh",
"U"
] | [
92,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.9967195987701416,
"b": 3.9967195987701416,
"c": 3.9967195987701416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | URh3 | hard_negative | false | null | 0 | 0 | -0.710677 | true | [
"metallic"
] | null |
mp-11500 | [
"Mn",
"Ni"
] | [
25,
28
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9152493476867676,
"b": 2.9152493476867676,
"c": 2.9152493476867676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnNi | hard_negative | false | null | 0 | 0 | -0.362537 | true | [
"metallic"
] | null |
mp-11501 | [
"Mn",
"Ni"
] | [
25,
28,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.5434670448303223,
"b": 3.5434670448303223,
"c": 3.5434670448303223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnNi3 | hard_negative | false | null | 0 | 0 | -0.236135 | true | [
"metallic"
] | null |
mp-11503 | [
"Mn",
"Zn"
] | [
25,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.999169111251831,
"b": 2.999169111251831,
"c": 2.999169111251831,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnZn | hard_negative | false | null | 0 | 0.083201 | 0.005057 | true | [
"metallic"
] | null |
mp-11504 | [
"Mn",
"Zn"
] | [
25,
30,
30,
30
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.808884620666504,
"b": 3.808884620666504,
"c": 3.808884620666504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnZn3 | hard_negative | false | null | 0 | 0 | -0.117216 | true | [
"metallic"
] | null |
mp-11516 | [
"Nb",
"Ru"
] | [
41,
44
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.186487913131714,
"b": 3.186487913131714,
"c": 3.186487913131714,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbRu | hard_negative | false | null | 0 | 0.024435 | -0.20917 | true | [
"metallic"
] | null |
mp-11517 | [
"Nb",
"Ru"
] | [
41,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.885111093521118,
"b": 3.885111093521118,
"c": 3.885111093521118,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbRu3 | hard_negative | false | null | 0 | 0.038549 | -0.125454 | true | [
"metallic"
] | null |
mp-1152 | [
"Ti",
"Rh"
] | [
22,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.825970411300659,
"b": 3.825970411300659,
"c": 3.825970411300659,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiRh3 | hard_negative | false | null | 0 | 0 | -0.617957 | true | [
"metallic"
] | null |
mp-11521 | [
"Sc",
"Ni"
] | [
21,
28
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1525158882141113,
"b": 3.1525158882141113,
"c": 3.1525158882141113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScNi | hard_negative | false | null | 0 | 0 | -0.507177 | true | [
"metallic"
] | null |
mp-11522 | [
"Ni",
"Sn"
] | [
28,
28,
28,
50
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6895647048950195,
"b": 3.6895647048950195,
"c": 3.6895647048950195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ni3Sn | hard_negative | false | null | 0 | 0 | -0.185864 | true | [
"metallic"
] | null |
mp-11536 | [
"Rh",
"Np"
] | [
93,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.013341903686523,
"b": 4.013341903686523,
"c": 4.013341903686523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpRh3 | hard_negative | false | null | 0 | 0 | -0.563146 | true | [
"metallic"
] | null |
mp-11541 | [
"Zr",
"Os"
] | [
40,
76
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2764854431152344,
"b": 3.2764854431152344,
"c": 3.2764854431152344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrOs | hard_negative | false | null | 0 | 0 | -0.667104 | true | [
"metallic"
] | null |
mp-11546 | [
"Ti",
"Pd"
] | [
22,
46
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.175800085067749,
"b": 3.175800085067749,
"c": 3.175800085067749,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiPd | hard_negative | false | null | 0 | 0.07339 | -0.480635 | true | [
"metallic"
] | null |
mp-11552 | [
"Ti",
"Pt"
] | [
22,
78
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.179305076599121,
"b": 3.179305076599121,
"c": 3.179305076599121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiPt | hard_negative | false | null | 0 | 0.135687 | -0.868009 | true | [
"metallic"
] | null |
mp-11554 | [
"Zr",
"Pt"
] | [
40,
78
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3601109981536865,
"b": 3.3601109981536865,
"c": 3.3601109981536865,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrPt | hard_negative | false | null | 0 | 0.174156 | -1.057383 | true | [
"metallic"
] | null |
mp-11555 | [
"Ru",
"Pu"
] | [
94,
44
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2719759941101074,
"b": 3.2719759941101074,
"c": 3.2719759941101074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuRu | hard_negative | false | null | 0 | 0.146415 | 0.146415 | true | [
"metallic"
] | null |
mp-11561 | [
"Rh",
"Tb"
] | [
65,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4201149940490723,
"b": 3.4201149940490723,
"c": 3.4201149940490723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbRh | hard_negative | false | null | 0 | 0 | -0.850843 | true | [
"metallic"
] | null |
mp-11563 | [
"Ti",
"Rh"
] | [
22,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.115201950073242,
"b": 3.115201950073242,
"c": 3.115201950073242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiRh | hard_negative | false | null | 0 | 0.020117 | -0.721255 | true | [
"metallic"
] | null |
mp-11564 | [
"Rh",
"Tm"
] | [
69,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.352823257446289,
"b": 3.352823257446289,
"c": 3.352823257446289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmRh | hard_negative | false | null | 0 | 0 | -0.977527 | true | [
"metallic"
] | null |
mp-11566 | [
"Sc",
"Zn"
] | [
21,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3340187072753906,
"b": 3.3340187072753906,
"c": 3.3340187072753906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScZn | hard_negative | false | null | 0 | 0 | -0.381566 | true | [
"metallic"
] | null |
mp-11568 | [
"Sm",
"Tl"
] | [
62,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8698039054870605,
"b": 3.8698039054870605,
"c": 3.8698039054870605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmTl | hard_negative | false | null | 0 | 0.005275 | -0.374243 | true | [
"metallic"
] | null |
mp-11569 | [
"Sm",
"Tl"
] | [
62,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.762402057647705,
"b": 4.762402057647705,
"c": 4.762402057647705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmTl3 | hard_negative | false | null | 0 | 0 | -0.269147 | true | [
"metallic"
] | null |
mp-11570 | [
"Sn",
"Tb"
] | [
65,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.697956562042236,
"b": 4.697956562042236,
"c": 4.697956562042236,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbSn3 | hard_negative | false | null | 0 | 0.019349 | -0.440444 | true | [
"metallic"
] | null |
mp-11571 | [
"Y",
"Sn"
] | [
39,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.700329780578613,
"b": 4.700329780578613,
"c": 4.700329780578613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YSn3 | hard_negative | false | null | 0 | 0.023756 | -0.423164 | true | [
"metallic"
] | null |
mp-11572 | [
"Tc",
"Ta"
] | [
73,
43
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.174952745437622,
"b": 3.174952745437622,
"c": 3.174952745437622,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaTc | hard_negative | false | null | 0 | 0 | -0.56775 | true | [
"metallic"
] | null |
mp-11573 | [
"Ti",
"Tc"
] | [
22,
43
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0944724082946777,
"b": 3.0944724082946777,
"c": 3.0944724082946777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiTc | hard_negative | false | null | 0 | 0 | -0.5187 | true | [
"metallic"
] | null |
mp-11575 | [
"Y",
"Tl"
] | [
39,
81
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7776031494140625,
"b": 3.7776031494140625,
"c": 3.7776031494140625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YTl | hard_negative | false | null | 0 | 0 | -0.462709 | true | [
"metallic"
] | null |
mp-11576 | [
"Yb",
"Tl"
] | [
70,
81
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7049009799957275,
"b": 3.7049009799957275,
"c": 3.7049009799957275,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbTl | hard_negative | false | null | 0 | 0 | -0.373562 | true | [
"metallic"
] | null |
mp-11578 | [
"V",
"Zn"
] | [
23,
30,
30,
30
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.7854812145233154,
"b": 3.7854812145233154,
"c": 3.7854812145233154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VZn3 | hard_negative | false | null | 0 | 0 | -0.073853 | true | [
"metallic"
] | null |
mp-1158 | [
"Pd",
"Lu"
] | [
71,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.04353141784668,
"b": 4.04353141784668,
"c": 4.04353141784668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuPd3 | hard_negative | false | null | 0 | 0 | -0.964303 | true | [
"metallic"
] | null |
mp-1169 | [
"Sc",
"Cu"
] | [
21,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.240868091583252,
"b": 3.240868091583252,
"c": 3.240868091583252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScCu | hard_negative | false | null | 0 | 0 | -0.256568 | true | [
"metallic"
] | null |
mp-1172 | [
"Mg",
"Rh"
] | [
12,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.086850881576538,
"b": 3.086850881576538,
"c": 3.086850881576538,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgRh | hard_negative | false | null | 0 | 0 | -0.449774 | true | [
"metallic"
] | null |
mp-1174 | [
"Mg",
"Sc"
] | [
12,
21
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5964512825012207,
"b": 3.5964512825012207,
"c": 3.5964512825012207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgSc | hard_negative | false | null | 0 | 0.001373 | -0.02501 | true | [
"metallic"
] | null |
mp-1180 | [
"Mn",
"Pt"
] | [
25,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.910964250564575,
"b": 3.910964250564575,
"c": 3.910964250564575,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnPt3 | hard_negative | false | null | 0 | 0 | -0.353653 | true | [
"metallic"
] | null |
mp-1180619 | [
"Li",
"O"
] | [
3,
8
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.538120985031128,
"b": 2.538120985031128,
"c": 2.538120985031128,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Li2O2 | hard_negative | true | 1 | 0 | 0.289032 | -1.361138 | true | [
"li",
"oxide",
"metallic"
] | null |
mp-1183056 | [
"Cl",
"Ac"
] | [
89,
89,
89,
17
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.460296154022217,
"b": 5.460296154022217,
"c": 5.460296154022217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ac3Cl | hard_negative | false | null | 0 | 0.702535 | -0.22683 | true | [
"halide",
"metallic"
] | null |
mp-1183058 | [
"Zr",
"Ac"
] | [
89,
89,
89,
40
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.320168972015381,
"b": 5.320168972015381,
"c": 5.320168972015381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ac3Zr | hard_negative | false | null | 0 | 0.267515 | 0.267515 | true | [
"metallic"
] | null |
mp-1183059 | [
"Yb",
"Ac"
] | [
89,
89,
89,
70
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.4855122566223145,
"b": 5.4855122566223145,
"c": 5.4855122566223145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ac3Yb | hard_negative | false | null | 0 | 0.052334 | 0.052334 | true | [
"metallic"
] | null |
mp-1183062 | [
"Dy",
"Ac"
] | [
89,
66,
66,
66
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.180610656738281,
"b": 5.180610656738281,
"c": 5.180610656738281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcDy3 | hard_negative | false | null | 0 | 0.076281 | 0.076281 | true | [
"metallic"
] | null |
mp-1183064 | [
"Au",
"Ac"
] | [
89,
89,
89,
79
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.244382858276367,
"b": 5.244382858276367,
"c": 5.244382858276367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ac3Au | hard_negative | false | null | 0 | 0.131701 | -0.337091 | true | [
"metallic"
] | null |
mp-1183075 | [
"Cr",
"Ac"
] | [
89,
89,
89,
24
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.31861686706543,
"b": 5.31861686706543,
"c": 5.31861686706543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ac3Cr | hard_negative | false | null | 0 | 0.450683 | 0.450683 | true | [
"metallic"
] | null |
mp-1183105 | [
"Ce",
"Ac"
] | [
89,
89,
89,
58
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.412264823913574,
"b": 5.412264823913574,
"c": 5.412264823913574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ac3Ce | hard_negative | false | null | 0 | 0.127472 | 0.127472 | true | [
"metallic"
] | null |
mp-1183110 | [
"Ce",
"Ac"
] | [
89,
58,
58,
58
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.982419013977051,
"b": 4.982419013977051,
"c": 4.982419013977051,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcCe3 | hard_negative | false | null | 0 | 0.141143 | 0.141143 | true | [
"metallic"
] | null |
mp-1183127 | [
"Al",
"Pd"
] | [
13,
13,
13,
46
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.9469099044799805,
"b": 3.9469099044799805,
"c": 3.9469099044799805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Al3Pd | hard_negative | false | null | 0 | 0.161577 | -0.351715 | true | [
"metallic"
] | null |
mp-1183129 | [
"Al",
"As"
] | [
13,
13,
13,
33
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.12577486038208,
"b": 4.12577486038208,
"c": 4.12577486038208,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Al3As | hard_negative | false | null | 0 | 0.363649 | 0.050127 | true | [
"metallic"
] | null |
mp-1183130 | [
"Al",
"Ag"
] | [
13,
13,
13,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.081512928009033,
"b": 4.081512928009033,
"c": 4.081512928009033,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Al3Ag | hard_negative | false | null | 0 | 0.071258 | 0.0471 | true | [
"metallic"
] | null |
mp-1183131 | [
"Al",
"Sn"
] | [
13,
13,
13,
50
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.271208763122559,
"b": 4.271208763122559,
"c": 4.271208763122559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Al3Sn | hard_negative | false | null | 0 | 0.158354 | 0.158354 | true | [
"metallic"
] | null |
mp-1183137 | [
"Ag",
"Au"
] | [
47,
47,
47,
79
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.111093044281006,
"b": 4.111093044281006,
"c": 4.111093044281006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ag3Au | hard_negative | false | null | 0 | 0 | -0.061714 | true | [
"metallic"
] | null |
mp-1183140 | [
"Al",
"Cd"
] | [
13,
13,
13,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.201756000518799,
"b": 4.201756000518799,
"c": 4.201756000518799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Al3Cd | hard_negative | false | null | 0 | 0.136825 | 0.136825 | true | [
"metallic"
] | null |
mp-1183143 | [
"Al",
"Pd"
] | [
13,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.87469482421875,
"b": 3.87469482421875,
"c": 3.87469482421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlPd3 | hard_negative | false | null | 0 | 0.044021 | -0.601624 | true | [
"metallic"
] | null |
mp-1183161 | [
"Al",
"Cu"
] | [
13,
13,
13,
29
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.9241509437561035,
"b": 3.9241509437561035,
"c": 3.9241509437561035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Al3Cu | hard_negative | false | null | 0 | 0.096246 | -0.063247 | true | [
"metallic"
] | null |
mp-1183162 | [
"Al",
"Fe"
] | [
13,
26,
26,
26
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.6392910480499268,
"b": 3.6392910480499268,
"c": 3.6392910480499268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlFe3 | hard_negative | false | null | 0 | 0 | -0.198893 | true | [
"metallic"
] | null |
mp-1183170 | [
"Al",
"Bi"
] | [
13,
83,
83,
83
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.8873138427734375,
"b": 4.8873138427734375,
"c": 4.8873138427734375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlBi3 | hard_negative | false | null | 0 | 0.231929 | 0.231929 | true | [
"metallic"
] | null |
mp-1183183 | [
"Y",
"Ac"
] | [
89,
39,
39,
39
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.239646911621094,
"b": 5.239646911621094,
"c": 5.239646911621094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcY3 | hard_negative | false | null | 0 | 0.095069 | 0.095069 | true | [
"metallic"
] | null |
mp-1183186 | [
"As",
"Pt"
] | [
33,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.013829231262207,
"b": 4.013829231262207,
"c": 4.013829231262207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AsPt3 | hard_negative | false | null | 0 | 0.250463 | 0.022696 | true | [
"metallic"
] | null |
mp-1183210 | [
"Ag",
"Hg"
] | [
47,
80,
80,
80
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.504893779754639,
"b": 4.504893779754639,
"c": 4.504893779754639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgHg3 | hard_negative | false | null | 0 | 0.112961 | 0.112961 | true | [
"metallic"
] | null |
mp-1183295 | [
"Sb",
"Ba"
] | [
56,
56,
56,
51
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.57241678237915,
"b": 5.57241678237915,
"c": 5.57241678237915,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Sb | hard_negative | false | null | 0 | 0.170081 | -0.542558 | true | [
"metallic"
] | null |
mp-1183300 | [
"Se",
"Ba"
] | [
56,
56,
56,
34
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.456996917724609,
"b": 5.456996917724609,
"c": 5.456996917724609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Se | hard_negative | false | null | 0 | 0.545586 | -0.596295 | true | [
"metallic"
] | null |
mp-1183304 | [
"Na",
"Ba"
] | [
56,
56,
56,
11
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.232586860656738,
"b": 6.232586860656738,
"c": 6.232586860656738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Na | hard_negative | false | null | 0 | 0.054993 | 0.049293 | true | [
"metallic"
] | null |
mp-1183309 | [
"Ba",
"Sm"
] | [
56,
62,
62,
62
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.345792770385742,
"b": 5.345792770385742,
"c": 5.345792770385742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaSm3 | hard_negative | false | null | 0 | 0.209359 | 0.209359 | true | [
"metallic"
] | null |
mp-1183311 | [
"Ba",
"La"
] | [
56,
57,
57,
57
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.464192867279053,
"b": 5.464192867279053,
"c": 5.464192867279053,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaLa3 | hard_negative | false | null | 0 | 0.165259 | 0.165259 | true | [
"metallic"
] | null |
mp-1183314 | [
"Ca",
"Ba"
] | [
56,
56,
56,
20
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.254931449890137,
"b": 6.254931449890137,
"c": 6.254931449890137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Ca | hard_negative | false | null | 0 | 0.040354 | 0.040354 | true | [
"metallic"
] | null |
mp-1183315 | [
"Ba",
"Yb"
] | [
56,
56,
56,
70
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.9736199378967285,
"b": 5.9736199378967285,
"c": 5.9736199378967285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Yb | hard_negative | false | null | 0 | 0.321406 | 0.321406 | true | [
"metallic"
] | null |
mp-1183317 | [
"Ba",
"Sm"
] | [
56,
56,
56,
62
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.965710163116455,
"b": 5.965710163116455,
"c": 5.965710163116455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Sm | hard_negative | false | null | 0 | 0.200907 | 0.200907 | true | [
"metallic"
] | null |
mp-1183319 | [
"Ba",
"Pm"
] | [
56,
56,
56,
61
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.946564197540283,
"b": 5.946564197540283,
"c": 5.946564197540283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Pm | hard_negative | false | null | 0 | 0.216183 | 0.216183 | true | [
"metallic"
] | null |
mp-1183331 | [
"Ba",
"Th"
] | [
56,
56,
56,
90
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.789461135864258,
"b": 5.789461135864258,
"c": 5.789461135864258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Th | hard_negative | false | null | 0 | 0.42367 | 0.42367 | true | [
"metallic"
] | null |
mp-1183334 | [
"Ba",
"La"
] | [
56,
56,
56,
57
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.023803234100342,
"b": 6.023803234100342,
"c": 6.023803234100342,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3La | hard_negative | false | null | 0 | 0.172399 | 0.172399 | true | [
"metallic"
] | null |
mp-1183379 | [
"Ba",
"Eu"
] | [
56,
63,
63,
63
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.929055213928223,
"b": 5.929055213928223,
"c": 5.929055213928223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaEu3 | hard_negative | false | null | 0 | 0.078589 | 0.078589 | true | [
"metallic"
] | null |
mp-1183391 | [
"Ba",
"Pb"
] | [
56,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.123779296875,
"b": 5.123779296875,
"c": 5.123779296875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaPb3 | hard_negative | false | null | 0 | 0.031872 | -0.340703 | true | [
"metallic"
] | null |
mp-1183398 | [
"Ba",
"Yb"
] | [
56,
70,
70,
70
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.194377899169922,
"b": 5.194377899169922,
"c": 5.194377899169922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaYb3 | hard_negative | false | null | 0 | 0.354082 | 0.354082 | true | [
"metallic"
] | null |
mp-1183401 | [
"Be",
"Cr"
] | [
4,
24,
24,
24
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.511214017868042,
"b": 3.511214017868042,
"c": 3.511214017868042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BeCr3 | hard_negative | false | null | 0 | 0.209308 | 0.126639 | true | [
"metallic"
] | null |
mp-1183420 | [
"Be",
"Ge"
] | [
4,
32,
32,
32
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.08334493637085,
"b": 4.08334493637085,
"c": 4.08334493637085,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BeGe3 | hard_negative | false | null | 0 | 0.5331 | 0.5331 | true | [
"metallic"
] | null |
mp-1183439 | [
"Pt",
"Bi"
] | [
83,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.186494827270508,
"b": 4.186494827270508,
"c": 4.186494827270508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BiPt3 | hard_negative | false | null | 0 | 0.155978 | 0.008885 | true | [
"metallic"
] | null |
mp-1183446 | [
"Au",
"Bi"
] | [
83,
83,
83,
79
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.826412200927734,
"b": 4.826412200927734,
"c": 4.826412200927734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Bi3Au | hard_negative | false | null | 0 | 0.17563 | 0.17563 | true | [
"metallic"
] | null |
mp-1183452 | [
"Ca",
"Ag"
] | [
20,
20,
20,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.08238410949707,
"b": 5.08238410949707,
"c": 5.08238410949707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3Ag | hard_negative | false | null | 0 | 0.134583 | -0.037221 | true | [
"metallic"
] | null |
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