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:NOMAD_kYiXn-UC4FdBfkPZKJ2Ouf-BrHGc | [
"Ga",
"Te",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
31,
31,
31,
31,
52,
52,
52,
52
] | 16 | 3 | [
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] | {
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"b": 7.553618907928467,
"c": 7.553618907928467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sm2GaTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375361 | [
"Ni",
"Cu",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
29,
29,
29,
29,
28,
28,
28,
28
] | 16 | 3 | [
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[
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[
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],
[
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]
] | {
"a": 6.904930114746094,
"b": 6.904930114746094,
"c": 6.904930114746094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sm2CuNi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375375 | [
"Cd",
"Sm",
"Yb"
] | [
70,
70,
70,
70,
62,
62,
62,
62,
62,
62,
62,
62,
48,
48,
48,
48
] | 16 | 3 | [
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0,
0,
0
],
[
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[
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] | {
"a": 7.741089820861816,
"b": 7.741089820861816,
"c": 7.741089820861816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YbSm2Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_F6Ir_Xng71iTqav6VFoyTelPGq4C | [
"Al",
"Mo",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
13,
13,
13,
13,
42,
42,
42,
42
] | 16 | 3 | [
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0.25
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[
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],
[
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0,
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],
[
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0.5,
0
]
] | {
"a": 7.230311393737793,
"b": 7.230311393737793,
"c": 7.230311393737793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sm2AlMo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_eyRnHvdMlduVOAC0oMJcgQ1MWLEC | [
"Cr",
"Sm",
"Eu"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
63,
63,
63,
63,
24,
24,
24,
24
] | 16 | 3 | [
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[
0.5,
0,
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],
[
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]
] | {
"a": 7.6453752517700195,
"b": 7.6453752517700195,
"c": 7.6453752517700195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sm2EuCr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_d5lGDqJDR1s8lfLBja-JRVsokbwR | [
"Cd",
"Sm",
"Tm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
69,
69,
69,
69,
48,
48,
48,
48
] | 16 | 3 | [
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[
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[
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],
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.666715621948242,
"b": 7.666715621948242,
"c": 7.666715621948242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sm2TmCd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375445 | [
"Zn",
"Sr",
"Sm"
] | [
38,
38,
38,
38,
62,
62,
62,
62,
62,
62,
62,
62,
30,
30,
30,
30
] | 16 | 3 | [
[
0,
0.5,
0
],
[
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]
] | {
"a": 7.849974155426025,
"b": 7.849974155426025,
"c": 7.849974155426025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrSm2Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375459 | [
"Al",
"K",
"Sm"
] | [
19,
19,
19,
19,
62,
62,
62,
62,
62,
62,
62,
62,
13,
13,
13,
13
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
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0.5
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[
0.5,
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],
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0
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[
0.5,
0,
0
],
[
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0.5,
0.5
]
] | {
"a": 7.835986137390137,
"b": 7.835986137390137,
"c": 7.835986137390137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KSm2Al | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_kQUEGLptHKfXqL8zOW4qQXPTmDRh | [
"Ni",
"Sm",
"Ho"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
67,
67,
67,
67,
28,
28,
28,
28
] | 16 | 3 | [
[
0.75,
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0.25
],
[
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0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.414957523345947,
"b": 7.414957523345947,
"c": 7.414957523345947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sm2HoNi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_DmWltHFpjS5t_jPfYM_SuC98dMME | [
"Pr",
"Sm",
"Tb"
] | [
65,
65,
65,
65,
59,
59,
59,
59,
62,
62,
62,
62,
62,
62,
62,
62
] | 16 | 3 | [
[
0,
0,
0
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[
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],
[
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]
] | {
"a": 8.144793510437012,
"b": 8.144793510437012,
"c": 8.144793510437012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbPrSm2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_J4h1DO0OiEXD3oSbl9JaDk12C-hQ | [
"Ca",
"Sm",
"W"
] | [
20,
20,
20,
20,
62,
62,
62,
62,
62,
62,
62,
62,
74,
74,
74,
74
] | 16 | 3 | [
[
0,
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0
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[
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],
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] | {
"a": 7.457901477813721,
"b": 7.457901477813721,
"c": 7.457901477813721,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaSm2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375516 | [
"Sr",
"Pd",
"Sm"
] | [
38,
38,
38,
38,
62,
62,
62,
62,
62,
62,
62,
62,
46,
46,
46,
46
] | 16 | 3 | [
[
0,
0,
0
],
[
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[
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0.5,
0
],
[
0.5,
0,
0
],
[
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0.5
]
] | {
"a": 7.619800090789795,
"b": 7.619800090789795,
"c": 7.619800090789795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrSm2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375531 | [
"Ge",
"Sr",
"Sm"
] | [
38,
38,
38,
38,
62,
62,
62,
62,
62,
62,
62,
62,
32,
32,
32,
32
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
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0
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[
0.5,
0,
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],
[
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]
] | {
"a": 7.724720001220703,
"b": 7.724720001220703,
"c": 7.724720001220703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrSm2Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375548 | [
"Sm",
"Au",
"Pb"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
82,
82,
82,
82,
79,
79,
79,
79
] | 16 | 3 | [
[
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0
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 7.499072074890137,
"b": 7.499072074890137,
"c": 7.499072074890137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sm2PbAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375565 | [
"As",
"Sm",
"Tm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
69,
69,
69,
69,
33,
33,
33,
33
] | 16 | 3 | [
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tar:NOMAD_anOO3-tFowDBeRmujzQjfh8ySanQ | [
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tar:OQMD_375607 | [
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tar:OQMD_375626 | [
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tar:NOMAD_ilOi4mLV-4xtdvdRoKLA72WDAxbu | [
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tar:NOMAD_h8cdvnwfg5xhfyJKjOoo5-2svaGn | [
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tar:NOMAD_UdNUgD2J6hv5CubDP-T1w6s7QuDn | [
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tar:NOMAD_uM9Ymw6hMeAGN6ftYImCYuxdNe8m | [
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tar:NOMAD_Ln8NxdebPGgDBnruqrngRgD-klhd | [
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tar:OQMD_375713 | [
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tar:NOMAD_RyjOzlcuwCy4oCLp-lBjUIt9hWmP | [
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tar:NOMAD_qvYLdAiK0R6DV4PcLnIQW3YZ0_Ll | [
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tar:NOMAD_eZeaG9iOGy6rx4TwNagOv4KVq6hb | [
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} | 225 | Sm2ReSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_QHX3G02cib5jX1_YJYcG8LY9UXvE | [
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"alpha": 90,
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} | 225 | PmSm2Np | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_0-QRWC6kaLVbqOhdYFfgz0NK9u0G | [
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tar:NOMAD_FiKufZ89WeG_olVcXOKzlYYxkQV0 | [
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tar:NOMAD_eM1aLryxvQDiLthHint5FrzRQi4R | [
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63,
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} | 225 | Sm2EuOs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375847 | [
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"In",
"Sm"
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62,
62,
62,
62,
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49,
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} | 225 | Sm2InCo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_hJfgnfuqeneDhHsJI9cF-iaaM663 | [
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62,
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62,
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69,
69,
69,
14,
14,
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} | 225 | Sm2TmSi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375881 | [
"Cu",
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"Sm"
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62,
62,
62,
62,
29,
29,
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} | 225 | Sm2CuPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375894 | [
"Sm",
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"W"
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65,
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65,
62,
62,
62,
62,
62,
62,
62,
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74,
74,
74,
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} | 225 | TbSm2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Dt2W4HergPLycatu2bq8UGOVx0P4 | [
"Te",
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62,
62,
62,
62,
62,
52,
52,
52,
52,
78,
78,
78,
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} | 225 | Sm2TePt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375919 | [
"Rb",
"Sm",
"Au"
] | [
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37,
37,
37,
62,
62,
62,
62,
62,
62,
62,
62,
79,
79,
79,
79
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} | 225 | RbSm2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Rc0Sn72HyT61LMjd9iK0CdsYq6Ba | [
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62,
62,
62,
62,
62,
62,
62,
62,
12,
12,
12,
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} | 225 | TbSm2Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375951 | [
"Ga",
"Sm",
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] | [
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62,
62,
62,
62,
62,
62,
62,
93,
93,
93,
93,
31,
31,
31,
31
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} | 225 | Sm2NpGa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_JzO-cgHTro8nUH6qnJGKJg6qJZP- | [
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62,
62,
62,
62,
91,
91,
91,
91,
73,
73,
73,
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} | 225 | Sm2PaTa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_375986 | [
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37,
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37,
91,
91,
91,
91,
14,
14,
14,
14,
14,
14,
14,
14
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} | 225 | RbPaSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376007 | [
"Si",
"Nd",
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60,
64,
64,
64,
64,
14,
14,
14,
14,
14,
14,
14,
14
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} | 225 | NdGdSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376023 | [
"Si",
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14,
14,
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14,
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14,
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tar:OQMD_376314 | [
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tar:OQMD_376341 | [
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tar:NOMAD_xPcjnFWC4ziQ6FzS5PzpFUbuzJnj | [
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tar:OQMD_376391 | [
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tar:OQMD_376406 | [
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tar:NOMAD_VuSehpIVVqAW7TNMNE4YLIxyTfOQ | [
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"b": 6.570017337799072,
"c": 6.570017337799072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Si2IrPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376695 | [
"Si",
"V",
"Cd"
] | [
23,
23,
23,
23,
48,
48,
48,
48,
14,
14,
14,
14,
14,
14,
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"alpha": 90,
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} | 225 | VCdSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376711 | [
"Li",
"Si",
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3,
3,
3,
31,
31,
31,
31,
14,
14,
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14,
14,
14,
14,
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"alpha": 90,
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} | 225 | LiGaSi2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"electrolyte_candidate"
] | external_cif_tar |
tar:NOMAD_2m8poYSdbpXyPfPo-yen70RVAtf4 | [
"Na",
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"Er"
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11,
11,
11,
68,
68,
68,
68,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 3 | [
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] | {
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"c": 6.906683444976807,
"alpha": 90,
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"gamma": 90
} | 225 | NaErSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376736 | [
"Mg",
"Si",
"Re"
] | [
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12,
12,
12,
75,
75,
75,
75,
14,
14,
14,
14,
14,
14,
14,
14
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"alpha": 90,
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} | 225 | MgReSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376750 | [
"Si",
"In",
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] | [
49,
49,
49,
49,
14,
14,
14,
14,
14,
14,
14,
14,
52,
52,
52,
52
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | InSi2Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376783 | [
"Si",
"Tc",
"U"
] | [
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92,
92,
92,
14,
14,
14,
14,
14,
14,
14,
14,
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43,
43,
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] | 16 | 3 | [
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"alpha": 90,
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} | 225 | USi2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376796 | [
"Si",
"Cu",
"Y"
] | [
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39,
39,
39,
29,
29,
29,
29,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 3 | [
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"alpha": 90,
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} | 225 | YCuSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_uUdXpLL7W7VNLbV60lD-SxVBXMxi | [
"Si",
"Zr",
"Nb"
] | [
40,
40,
40,
40,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 3 | [
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[
0.25,
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrNbSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376827 | [
"Na",
"Si",
"Pd"
] | [
11,
11,
11,
11,
14,
14,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46
] | 16 | 3 | [
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0,
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0
],
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0,
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaSi2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376844 | [
"Si",
"Ti",
"Gd"
] | [
64,
64,
64,
64,
22,
22,
22,
22,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | GdTiSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376858 | [
"Mg",
"Si",
"Rb"
] | [
37,
37,
37,
37,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbMgSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376871 | [
"Si",
"Ca",
"Tc"
] | [
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
14,
14,
43,
43,
43,
43
] | 16 | 3 | [
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[
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] | {
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"c": 6.3659257888793945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaSi2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376888 | [
"Si",
"Gd",
"Re"
] | [
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64,
64,
64,
75,
75,
75,
75,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | GdReSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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