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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
tar:OQMD_446084 | [
"Li",
"W",
"Bi"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
83,
83,
83,
83,
74,
74,
74,
74
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.477121829986572,
"b": 6.477121829986572,
"c": 6.477121829986572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2BiW | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446099 | [
"Li",
"Ta",
"U"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
92,
92,
92,
92,
73,
73,
73,
73
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.4697699546813965,
"b": 6.4697699546813965,
"c": 6.4697699546813965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2UTa | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_1El9HFSR_CApYog1svKLLrAngFFw | [
"Li",
"Ce",
"Lu"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
58,
58,
58,
58,
71,
71,
71,
71
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.403987407684326,
"b": 7.403987407684326,
"c": 7.403987407684326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2CeLu | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_3ITM7hTg5ZZvGepSaWr51-yBuYvm | [
"Li",
"Ho",
"Re"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
67,
67,
67,
67,
75,
75,
75,
75
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.396646976470947,
"b": 6.396646976470947,
"c": 6.396646976470947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2HoRe | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_CbN0yRpws9rMXRKOP-v-eJI10Cu5 | [
"Li",
"Tb",
"Ir"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
65,
65,
65,
65,
77,
77,
77,
77
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.354491233825684,
"b": 6.354491233825684,
"c": 6.354491233825684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2TbIr | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446182 | [
"Li",
"Zr",
"Mo"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
40,
40,
40,
40,
42,
42,
42,
42
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.278081893920898,
"b": 6.278081893920898,
"c": 6.278081893920898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2ZrMo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_C9DF_RTr-4PGHmhZbVu6nSX8Gkpi | [
"Li",
"Dy",
"Pa"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
66,
66,
66,
66,
91,
91,
91,
91
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.11138916015625,
"b": 7.11138916015625,
"c": 7.11138916015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2DyPa | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446218 | [
"Li",
"K",
"Sn"
] | [
19,
19,
19,
19,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.278143882751465,
"b": 7.278143882751465,
"c": 7.278143882751465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KLi2Sn | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446233 | [
"Li",
"La",
"Bi"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
57,
57,
57,
57,
83,
83,
83,
83
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.060038089752197,
"b": 7.060038089752197,
"c": 7.060038089752197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2LaBi | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446249 | [
"Li",
"Zn",
"Rh"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
30,
30,
30,
30,
45,
45,
45,
45
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.859027862548828,
"b": 5.859027862548828,
"c": 5.859027862548828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2ZnRh | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446278 | [
"Li",
"Lu",
"Th"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
71,
71,
71,
71,
90,
90,
90,
90
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.267079830169678,
"b": 7.267079830169678,
"c": 7.267079830169678,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2LuTh | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_WGp9Wmu54VJzYM_IrZZAyz_kWaLo | [
"Li",
"Cs",
"Ba"
] | [
55,
55,
55,
55,
56,
56,
56,
56,
3,
3,
3,
3,
3,
3,
3,
3
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] | {
"a": 8.987458229064941,
"b": 8.987458229064941,
"c": 8.987458229064941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsBaLi2 | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446303 | [
"Li",
"Nb",
"Bi"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
41,
41,
41,
41,
83,
83,
83,
83
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.628111839294434,
"b": 6.628111839294434,
"c": 6.628111839294434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2NbBi | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_jtCyjHKLp8lUNT0O-AvQcPdGSBvD | [
"Li",
"Er",
"Pa"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
68,
68,
68,
68,
91,
91,
91,
91
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.075491428375244,
"b": 7.075491428375244,
"c": 7.075491428375244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2ErPa | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446348 | [
"Li",
"Sc",
"Sb"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
21,
21,
21,
21,
51,
51,
51,
51
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.560018062591553,
"b": 6.560018062591553,
"c": 6.560018062591553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2ScSb | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446362 | [
"Li",
"Be",
"Zr"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
40,
40,
40,
40,
4,
4,
4,
4
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.0878682136535645,
"b": 6.0878682136535645,
"c": 6.0878682136535645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2ZrBe | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446377 | [
"Li",
"Ba",
"Re"
] | [
56,
56,
56,
56,
3,
3,
3,
3,
3,
3,
3,
3,
75,
75,
75,
75
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.97037410736084,
"b": 6.97037410736084,
"c": 6.97037410736084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaLi2Re | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446394 | [
"Li",
"Ba",
"Ce"
] | [
56,
56,
56,
56,
3,
3,
3,
3,
3,
3,
3,
3,
58,
58,
58,
58
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 8.071610450744629,
"b": 8.071610450744629,
"c": 8.071610450744629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaLi2Ce | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_SNv8dYe_hQCGytVTD_58erYe2VJD | [
"Li",
"Tm",
"Np"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
69,
69,
69,
69,
93,
93,
93,
93
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.127565860748291,
"b": 7.127565860748291,
"c": 7.127565860748291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2TmNp | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446428 | [
"Li",
"Ru",
"Cs"
] | [
55,
55,
55,
55,
3,
3,
3,
3,
3,
3,
3,
3,
44,
44,
44,
44
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.1465559005737305,
"b": 7.1465559005737305,
"c": 7.1465559005737305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsLi2Ru | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_FLgMhurlzPBj0CLyZUvYDkLIvrbF | [
"Li",
"Sm",
"Tm"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
62,
62,
62,
62,
69,
69,
69,
69
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.345539093017578,
"b": 7.345539093017578,
"c": 7.345539093017578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2SmTm | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446458 | [
"Li",
"Co",
"U"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
92,
92,
92,
92,
27,
27,
27,
27
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.121960163116455,
"b": 6.121960163116455,
"c": 6.121960163116455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2UCo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446473 | [
"Li",
"Al",
"Th"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
90,
90,
90,
90,
13,
13,
13,
13
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.768970012664795,
"b": 6.768970012664795,
"c": 6.768970012664795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2ThAl | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446495 | [
"Li",
"Nd",
"Pa"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
60,
60,
60,
60,
91,
91,
91,
91
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.150440216064453,
"b": 7.150440216064453,
"c": 7.150440216064453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2NdPa | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446508 | [
"Li",
"Ru",
"Np"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
93,
93,
93,
93,
44,
44,
44,
44
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.253044128417969,
"b": 6.253044128417969,
"c": 6.253044128417969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2NpRu | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446526 | [
"Li",
"Ti",
"Hg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
80,
80,
80,
80
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.263631820678711,
"b": 6.263631820678711,
"c": 6.263631820678711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2TiHg | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_eQyg8ZwwcGjNvHWZe18n-3TSOBI2 | [
"Li",
"As",
"Mo"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
42,
42,
42,
42,
33,
33,
33,
33
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.010249137878418,
"b": 6.010249137878418,
"c": 6.010249137878418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2MoAs | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446553 | [
"Li",
"Ca",
"Mn"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
20,
20,
20,
20,
25,
25,
25,
25
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.86381196975708,
"b": 6.86381196975708,
"c": 6.86381196975708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2CaMn | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_vgS_Xaj6U8d0v2GwNkbwBYN-Ll4v | [
"Li",
"Sm",
"Hf"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
62,
62,
62,
62,
72,
72,
72,
72
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.008977890014648,
"b": 7.008977890014648,
"c": 7.008977890014648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2SmHf | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446587 | [
"Li",
"Na",
"As"
] | [
11,
11,
11,
11,
3,
3,
3,
3,
3,
3,
3,
3,
33,
33,
33,
33
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.358327865600586,
"b": 6.358327865600586,
"c": 6.358327865600586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaLi2As | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446603 | [
"Li",
"Sc",
"Pm"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
61,
61,
61,
61,
21,
21,
21,
21
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.188307762145996,
"b": 7.188307762145996,
"c": 7.188307762145996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2PmSc | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446621 | [
"Li",
"Ca",
"Co"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
20,
20,
20,
20,
27,
27,
27,
27
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.503665924072266,
"b": 6.503665924072266,
"c": 6.503665924072266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2CaCo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446636 | [
"Li",
"In",
"Ta"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
73,
73,
73,
73,
49,
49,
49,
49
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.326340198516846,
"b": 6.326340198516846,
"c": 6.326340198516846,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2TaIn | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_AKLFWEOXq7TOlIUMXVS7WFA4ZvyY | [
"Li",
"Zn",
"Eu"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
63,
63,
63,
63,
30,
30,
30,
30
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.921299457550049,
"b": 6.921299457550049,
"c": 6.921299457550049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2EuZn | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446663 | [
"Li",
"Ti",
"Sm"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
62,
62,
62,
62,
22,
22,
22,
22
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.92739200592041,
"b": 6.92739200592041,
"c": 6.92739200592041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2SmTi | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_o-knLGC6OSf14TGXXjY-wG-99aIK | [
"Li",
"Cs",
"Eu"
] | [
55,
55,
55,
55,
3,
3,
3,
3,
3,
3,
3,
3,
63,
63,
63,
63
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 8.729952812194824,
"b": 8.729952812194824,
"c": 8.729952812194824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsLi2Eu | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446693 | [
"Li",
"Nd",
"Hg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
60,
60,
60,
60,
80,
80,
80,
80
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.903170108795166,
"b": 6.903170108795166,
"c": 6.903170108795166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2NdHg | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446708 | [
"Li",
"Si",
"Nb"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
41,
41,
41,
41,
14,
14,
14,
14
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.927204132080078,
"b": 5.927204132080078,
"c": 5.927204132080078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2NbSi | electrolyte_relevant | true | 8 | null | null | null | null | [
"li",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_446722 | [
"Li",
"Cu",
"Ga"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
31,
31,
31,
31,
29,
29,
29,
29
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.950826168060303,
"b": 5.950826168060303,
"c": 5.950826168060303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2GaCu | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446736 | [
"Li",
"W",
"Ir"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
77,
77,
77,
77,
74,
74,
74,
74
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.8489460945129395,
"b": 5.8489460945129395,
"c": 5.8489460945129395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2IrW | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446754 | [
"Li",
"Y",
"Dy"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
66,
66,
66,
66,
39,
39,
39,
39
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.322601795196533,
"b": 7.322601795196533,
"c": 7.322601795196533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2DyY | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446767 | [
"Li",
"K",
"Rb"
] | [
19,
19,
19,
19,
37,
37,
37,
37,
3,
3,
3,
3,
3,
3,
3,
3
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 8.870211601257324,
"b": 8.870211601257324,
"c": 8.870211601257324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KRbLi2 | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446782 | [
"Li",
"V",
"Dy"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
66,
66,
66,
66,
23,
23,
23,
23
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.769067764282227,
"b": 6.769067764282227,
"c": 6.769067764282227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2DyV | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446814 | [
"Li",
"Be",
"Bi"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
83,
83,
83,
83
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.434413909912109,
"b": 6.434413909912109,
"c": 6.434413909912109,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2BeBi | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_dtM-z9UNcW1Wrk7_64onWlqPU7_g | [
"Li",
"Y",
"Ho"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
39,
39,
39,
39,
67,
67,
67,
67
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.306186199188232,
"b": 7.306186199188232,
"c": 7.306186199188232,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2YHo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446839 | [
"Li",
"K",
"Dy"
] | [
19,
19,
19,
19,
3,
3,
3,
3,
3,
3,
3,
3,
66,
66,
66,
66
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.899158000946045,
"b": 7.899158000946045,
"c": 7.899158000946045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KLi2Dy | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446851 | [
"Li",
"Mo",
"Dy"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
66,
66,
66,
66,
42,
42,
42,
42
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.545636177062988,
"b": 6.545636177062988,
"c": 6.545636177062988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2DyMo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_WlxGZu4WpZbjrGiWarLjrrfLzHTs | [
"Li",
"Ag",
"Lu"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
71,
71,
71,
71,
47,
47,
47,
47
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.627007961273193,
"b": 6.627007961273193,
"c": 6.627007961273193,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2LuAg | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446879 | [
"Li",
"Rh",
"In"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
49,
49,
49,
49,
45,
45,
45,
45
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.131378173828125,
"b": 6.131378173828125,
"c": 6.131378173828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2InRh | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446894 | [
"Li",
"Eu",
"Re"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
63,
63,
63,
63,
75,
75,
75,
75
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.578502178192139,
"b": 6.578502178192139,
"c": 6.578502178192139,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2EuRe | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_pzxChdsl5EtztCk_Z3XTETJqlm06 | [
"Li",
"Co",
"Gd"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
64,
64,
64,
64,
27,
27,
27,
27
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.355107307434082,
"b": 6.355107307434082,
"c": 6.355107307434082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2GdCo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446923 | [
"Li",
"Co",
"Ba"
] | [
56,
56,
56,
56,
3,
3,
3,
3,
3,
3,
3,
3,
27,
27,
27,
27
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.941587924957275,
"b": 6.941587924957275,
"c": 6.941587924957275,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaLi2Co | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446939 | [
"Li",
"Co",
"Sr"
] | [
38,
38,
38,
38,
3,
3,
3,
3,
3,
3,
3,
3,
27,
27,
27,
27
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.778870105743408,
"b": 6.778870105743408,
"c": 6.778870105743408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrLi2Co | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_qqPIfMm-0lIhPKjze4rA-AGa5FYc | [
"Li",
"Hf",
"Ac"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
89,
89,
89,
89,
72,
72,
72,
72
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.2739739418029785,
"b": 7.2739739418029785,
"c": 7.2739739418029785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2AcHf | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446973 | [
"Li",
"Na",
"Ti"
] | [
11,
11,
11,
11,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.8768439292907715,
"b": 6.8768439292907715,
"c": 6.8768439292907715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaLi2Ti | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_446991 | [
"Li",
"V",
"La"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
57,
57,
57,
57,
23,
23,
23,
23
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.796395778656006,
"b": 6.796395778656006,
"c": 6.796395778656006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2LaV | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447006 | [
"Li",
"La",
"W"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
57,
57,
57,
57,
74,
74,
74,
74
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.686840057373047,
"b": 6.686840057373047,
"c": 6.686840057373047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2LaW | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447019 | [
"Li",
"As",
"Ba"
] | [
56,
56,
56,
56,
3,
3,
3,
3,
3,
3,
3,
3,
33,
33,
33,
33
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.953708171844482,
"b": 6.953708171844482,
"c": 6.953708171844482,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaLi2As | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447035 | [
"Li",
"Mo",
"Pr"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
59,
59,
59,
59,
42,
42,
42,
42
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.717001914978027,
"b": 6.717001914978027,
"c": 6.717001914978027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2PrMo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447048 | [
"Li",
"Ga",
"Rh"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
31,
31,
31,
31,
45,
45,
45,
45
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.877287864685059,
"b": 5.877287864685059,
"c": 5.877287864685059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2GaRh | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447061 | [
"Li",
"B",
"Pt"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
5,
5,
5,
5,
78,
78,
78,
78
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.566969871520996,
"b": 5.566969871520996,
"c": 5.566969871520996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2BPt | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447077 | [
"Li",
"Sc",
"Mo"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
21,
21,
21,
21,
42,
42,
42,
42
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.3168182373046875,
"b": 6.3168182373046875,
"c": 6.3168182373046875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2ScMo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447088 | [
"Li",
"Mg",
"Pt"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
78,
78,
78,
78
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.13027811050415,
"b": 6.13027811050415,
"c": 6.13027811050415,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2MgPt | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447102 | [
"Li",
"Ni",
"Ho"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
67,
67,
67,
67,
28,
28,
28,
28
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.33062219619751,
"b": 6.33062219619751,
"c": 6.33062219619751,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2HoNi | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447117 | [
"Li",
"Co",
"Nb"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
41,
41,
41,
41,
27,
27,
27,
27
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.845180034637451,
"b": 5.845180034637451,
"c": 5.845180034637451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2NbCo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_PYyEsaKNBYwyXZ2sYOrQPV_XsF0A | [
"Li",
"Sc",
"Ac"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
89,
89,
89,
89,
21,
21,
21,
21
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.465664863586426,
"b": 7.465664863586426,
"c": 7.465664863586426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2AcSc | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447146 | [
"Li",
"Ag",
"Os"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
47,
47,
47,
47,
76,
76,
76,
76
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.995614051818848,
"b": 5.995614051818848,
"c": 5.995614051818848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2AgOs | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_bjAvkXiZ3P88UgtW_ryfrUhs64vg | [
"Li",
"Na",
"Pa"
] | [
11,
11,
11,
11,
3,
3,
3,
3,
3,
3,
3,
3,
91,
91,
91,
91
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.172724723815918,
"b": 7.172724723815918,
"c": 7.172724723815918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaLi2Pa | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447184 | [
"Li",
"Ba",
"Pt"
] | [
56,
56,
56,
56,
3,
3,
3,
3,
3,
3,
3,
3,
78,
78,
78,
78
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.947490215301514,
"b": 6.947490215301514,
"c": 6.947490215301514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaLi2Pt | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_-vVVE340KWD3clJvdn3431lWDygn | [
"Li",
"Be",
"Eu"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
63,
63,
63,
63,
4,
4,
4,
4
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.825667858123779,
"b": 6.825667858123779,
"c": 6.825667858123779,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2EuBe | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_kKpp3Zu7W7W730uaPvLnfk2D1l3_ | [
"Li",
"Ho",
"Ac"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
89,
89,
89,
89,
67,
67,
67,
67
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.641201019287109,
"b": 7.641201019287109,
"c": 7.641201019287109,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2AcHo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447231 | [
"Li",
"Sr",
"Ir"
] | [
38,
38,
38,
38,
3,
3,
3,
3,
3,
3,
3,
3,
77,
77,
77,
77
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.599050045013428,
"b": 6.599050045013428,
"c": 6.599050045013428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrLi2Ir | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_ToKeXaRRXKiopXQ34zhw7NBzsbDE | [
"Li",
"Fe",
"Rb"
] | [
37,
37,
37,
37,
3,
3,
3,
3,
3,
3,
3,
3,
26,
26,
26,
26
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.279627323150635,
"b": 7.279627323150635,
"c": 7.279627323150635,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbLi2Fe | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_R4ODgomhheZu_Y89wwldR95GoLLI | [
"Li",
"Cs",
"Tl"
] | [
55,
55,
55,
55,
3,
3,
3,
3,
3,
3,
3,
3,
81,
81,
81,
81
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 8.009771347045898,
"b": 8.009771347045898,
"c": 8.009771347045898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsLi2Tl | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_GOV5TFzDEYzXZiNHpsqVFRrisIYk | [
"Li",
"Na",
"Pu"
] | [
11,
11,
11,
11,
3,
3,
3,
3,
3,
3,
3,
3,
94,
94,
94,
94
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.094979763031006,
"b": 7.094979763031006,
"c": 7.094979763031006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaLi2Pu | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_TWw8XbfQLglPClhQev1sHFqkkVKs | [
"Li",
"Cu",
"Sm"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
62,
62,
62,
62,
29,
29,
29,
29
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.57605504989624,
"b": 6.57605504989624,
"c": 6.57605504989624,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2SmCu | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_Nc7EW-aM4Sb4Ufaf4haBH34oMamc | [
"Li",
"Rh",
"Pa"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
91,
91,
91,
91,
45,
45,
45,
45
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.282851696014404,
"b": 6.282851696014404,
"c": 6.282851696014404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2PaRh | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447322 | [
"Li",
"Zn",
"Tc"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
30,
30,
30,
30,
43,
43,
43,
43
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.930714130401611,
"b": 5.930714130401611,
"c": 5.930714130401611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2ZnTc | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447344 | [
"Li",
"Mn",
"Dy"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
66,
66,
66,
66,
25,
25,
25,
25
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.631988048553467,
"b": 6.631988048553467,
"c": 6.631988048553467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2DyMn | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447360 | [
"Li",
"Al",
"Gd"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
64,
64,
64,
64,
13,
13,
13,
13
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.685428142547607,
"b": 6.685428142547607,
"c": 6.685428142547607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2GdAl | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447374 | [
"Li",
"Cd",
"Ta"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
73,
73,
73,
73,
48,
48,
48,
48
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.261149883270264,
"b": 6.261149883270264,
"c": 6.261149883270264,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2TaCd | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447389 | [
"Li",
"Sb",
"Re"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
75,
75,
75,
75,
51,
51,
51,
51
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.141059875488281,
"b": 6.141059875488281,
"c": 6.141059875488281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2ReSb | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447401 | [
"Li",
"B",
"Ba"
] | [
56,
56,
56,
56,
3,
3,
3,
3,
3,
3,
3,
3,
5,
5,
5,
5
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.827822208404541,
"b": 6.827822208404541,
"c": 6.827822208404541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaLi2B | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447416 | [
"Li",
"Cd",
"Lu"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
71,
71,
71,
71,
48,
48,
48,
48
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.680992126464844,
"b": 6.680992126464844,
"c": 6.680992126464844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2LuCd | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447448 | [
"Li",
"Zr",
"Au"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
40,
40,
40,
40,
79,
79,
79,
79
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.29951810836792,
"b": 6.29951810836792,
"c": 6.29951810836792,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2ZrAu | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447462 | [
"Li",
"Co",
"Mo"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
27,
27,
27,
27,
42,
42,
42,
42
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.7122697830200195,
"b": 5.7122697830200195,
"c": 5.7122697830200195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2CoMo | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447473 | [
"Li",
"Nb",
"Yb"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
70,
70,
70,
70,
41,
41,
41,
41
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.86990213394165,
"b": 6.86990213394165,
"c": 6.86990213394165,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2YbNb | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_W8iDI4p4GT_CI8O15lxueiBhc9Vp | [
"Li",
"Sm",
"Pb"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
62,
62,
62,
62,
82,
82,
82,
82
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.910805702209473,
"b": 6.910805702209473,
"c": 6.910805702209473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2SmPb | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_l6wQRidNT-dyN7G87TsULs2KQ3P2 | [
"Li",
"Nb",
"Nd"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
60,
60,
60,
60,
41,
41,
41,
41
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.8216233253479,
"b": 6.8216233253479,
"c": 6.8216233253479,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2NdNb | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447520 | [
"Li",
"As",
"Pb"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
33,
33,
33,
33,
82,
82,
82,
82
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.728027820587158,
"b": 6.728027820587158,
"c": 6.728027820587158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2AsPb | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447534 | [
"Li",
"Ru",
"In"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
49,
49,
49,
49,
44,
44,
44,
44
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.096734046936035,
"b": 6.096734046936035,
"c": 6.096734046936035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2InRu | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_749RCUPchUaFSZCl0yCkVcsOCPvR | [
"Li",
"Cd",
"Pr"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
59,
59,
59,
59,
48,
48,
48,
48
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.92282772064209,
"b": 6.92282772064209,
"c": 6.92282772064209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2PrCd | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD__JnFGNI5g5ZerPQpasDTMeO-tvcC | [
"Li",
"Mn",
"Ta"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
73,
73,
73,
73,
25,
25,
25,
25
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.897899627685547,
"b": 5.897899627685547,
"c": 5.897899627685547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2TaMn | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_wP2vQ7taORprmAkrfx5i_Vp0nkVl | [
"Li",
"Sm",
"Dy"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
62,
62,
62,
62,
66,
66,
66,
66
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.389895439147949,
"b": 7.389895439147949,
"c": 7.389895439147949,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2SmDy | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_447593 | [
"Li",
"Ce",
"Hf"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
58,
58,
58,
58,
72,
72,
72,
72
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.100872039794922,
"b": 7.100872039794922,
"c": 7.100872039794922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2CeHf | general_inorganic | true | 8 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_Mg_1jWS1u4XCrY0wtNF33slaxJn3 | [
"Rb",
"Mo",
"Ac"
] | [
37,
37,
37,
37,
89,
89,
89,
89,
42,
42,
42,
42,
42,
42,
42,
42
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] | {
"a": 7.715055465698242,
"b": 7.715055465698242,
"c": 7.715055465698242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbAcMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_447624 | [
"Co",
"Mo",
"Te"
] | [
27,
27,
27,
27,
52,
52,
52,
52,
42,
42,
42,
42,
42,
42,
42,
42
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 6.292568206787109,
"b": 6.292568206787109,
"c": 6.292568206787109,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CoTeMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_447634 | [
"K",
"Mo",
"Pd"
] | [
19,
19,
19,
19,
42,
42,
42,
42,
42,
42,
42,
42,
46,
46,
46,
46
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.553013801574707,
"b": 6.553013801574707,
"c": 6.553013801574707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KMo2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_447651 | [
"Si",
"Mo",
"Ba"
] | [
56,
56,
56,
56,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42,
42,
42
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 6.6533122062683105,
"b": 6.6533122062683105,
"c": 6.6533122062683105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaSiMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_447669 | [
"Mo",
"Tm",
"U"
] | [
69,
69,
69,
69,
92,
92,
92,
92,
42,
42,
42,
42,
42,
42,
42,
42
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 6.815735816955566,
"b": 6.815735816955566,
"c": 6.815735816955566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmUMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.