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_395390 | [
"Mg",
"Cu",
"Pb"
] | [
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"alpha": 90,
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"gamma": 90
} | 225 | Mg2CuPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395401 | [
"Mg",
"Nd",
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdMg2U | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_-NOmQx9qPUD5DdoRTLANpOgGFzaA | [
"Mg",
"Rh",
"Sm"
] | [
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62,
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12,
12,
12,
12,
12,
12,
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45,
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] | 16 | 3 | [
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] | {
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"c": 6.862809181213379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmMg2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395436 | [
"Mg",
"Sr",
"Mo"
] | [
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38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
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] | 16 | 3 | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrMg2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395455 | [
"Mg",
"Gd",
"Bi"
] | [
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64,
64,
64,
12,
12,
12,
12,
12,
12,
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83,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdMg2Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395465 | [
"Mg",
"Ca",
"Rh"
] | [
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12,
45,
45,
45,
45
] | 16 | 3 | [
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] | {
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"b": 6.8457441329956055,
"c": 6.8457441329956055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaMg2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_n13GiGs2mNzJFa319kSfiT__LzAd | [
"Mg",
"Cs",
"Hg"
] | [
55,
55,
55,
55,
12,
12,
12,
12,
12,
12,
12,
12,
80,
80,
80,
80
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsMg2Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_11eXQiTOzdsoByljrYz9Bnlyp7oH | [
"Mg",
"Gd",
"Er"
] | [
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64,
64,
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68,
68,
68,
68,
12,
12,
12,
12,
12,
12,
12,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdErMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395509 | [
"B",
"Mg",
"Hf"
] | [
72,
72,
72,
72,
12,
12,
12,
12,
12,
12,
12,
12,
5,
5,
5,
5
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HfMg2B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_yIoi2n2ilX5TryM_8k_pVb64hNbg | [
"Mg",
"Cu",
"Yb"
] | [
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70,
70,
70,
12,
12,
12,
12,
12,
12,
12,
12,
29,
29,
29,
29
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | YbMg2Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395540 | [
"B",
"Mg",
"Al"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
13,
13,
13,
13,
5,
5,
5,
5
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | Mg2AlB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_kLiVd_M4sF_zLUm7ZAMuEwXurdJl | [
"Mg",
"Co",
"Eu"
] | [
63,
63,
63,
63,
12,
12,
12,
12,
12,
12,
12,
12,
27,
27,
27,
27
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuMg2Co | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395574 | [
"Mg",
"Tc",
"Ir"
] | [
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12,
12,
12,
12,
12,
12,
12,
43,
43,
43,
43,
77,
77,
77,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | Mg2TcIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395590 | [
"Li",
"Mg",
"Tc"
] | [
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3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12,
43,
43,
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43
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | LiMg2Tc | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_395609 | [
"Mg",
"Sm",
"Gd"
] | [
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64,
64,
12,
12,
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12,
12,
12,
12,
12
] | 16 | 3 | [
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tar:NOMAD_YM1b2QLJEVfxmPKzQhx6r5-zwEWX | [
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tar:OQMD_395639 | [
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tar:OQMD_395653 | [
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tar:OQMD_395666 | [
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tar:OQMD_395682 | [
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} | 225 | CaMg2Ta | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395726 | [
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} | 225 | Mg2CrPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395746 | [
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tar:NOMAD_-ykysDP2Cgpy8aRk7TiY7Lb_TcVf | [
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12,
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tar:OQMD_395818 | [
"Mg",
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12,
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} | 225 | YbMg2Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Ta0ELjlf4HwSMRthdlS5B2v8vGPB | [
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12,
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12,
12,
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tar:NOMAD_BPPzEaB0I74_D3D6zotnxqqfJlDS | [
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} | 225 | EuMg2Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395866 | [
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} | 225 | Mg2BPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395880 | [
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} | 225 | Mg2ZnCd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395895 | [
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tar:OQMD_395911 | [
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tar:NOMAD_HqVmkqfUq4zjEwsh2otvJaK3O_ii | [
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tar:NOMAD_xHNuofZhNgvnPTiLs43vnhKgAnwp | [
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tar:OQMD_395978 | [
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tar:NOMAD_tIREYAIERP1G8JL16HgEP29gOD6w | [
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tar:OQMD_396019 | [
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tar:OQMD_396034 | [
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tar:OQMD_396046 | [
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tar:NOMAD_vYSuHBfwxOA9uhl6E-R964t3OR02 | [
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} | 225 | KMg2Sc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396076 | [
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} | 225 | Mg2ZrB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396091 | [
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} | 225 | TbMg2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396103 | [
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12,
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12,
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21,
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} | 225 | HfMg2Sc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396118 | [
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"Zn",
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} | 225 | YMg2Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396136 | [
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} | 225 | YMg2Ga | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_psEue6x1m5th1WBt32BsnoxmHP_r | [
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71,
71,
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12,
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12,
12,
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} | 225 | AcLuMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396164 | [
"B",
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14,
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} | 225 | Mg2SiB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396182 | [
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12,
12,
12,
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} | 225 | CeMg2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396193 | [
"Mg",
"W",
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12,
12,
12,
12,
12,
12,
12,
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74,
74,
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} | 225 | AcMg2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396205 | [
"Be",
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12,
12,
12,
12,
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4,
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46,
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} | 225 | Mg2BePd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396217 | [
"Mg",
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12,
12,
12,
12,
12,
12,
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29,
29,
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"alpha": 90,
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} | 225 | KMg2Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396230 | [
"Mg",
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38,
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38,
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
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"alpha": 90,
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} | 225 | SrCaMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396239 | [
"Mg",
"Sc",
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12,
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12,
12,
12,
12,
12,
21,
21,
21,
21,
32,
32,
32,
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"alpha": 90,
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} | 225 | Mg2ScGe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396254 | [
"Mg",
"Si",
"Er"
] | [
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68,
68,
68,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
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} | 225 | ErMg2Si | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396269 | [
"Mg",
"Mo",
"In"
] | [
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12,
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12,
12,
12,
12,
12,
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49,
49,
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42,
42,
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} | 225 | Mg2InMo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396284 | [
"Li",
"Mg",
"Al"
] | [
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3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12,
13,
13,
13,
13
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"alpha": 90,
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} | 225 | LiMg2Al | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_396296 | [
"Mg",
"Tm",
"Hg"
] | [
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69,
12,
12,
12,
12,
12,
12,
12,
12,
80,
80,
80,
80
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} | 225 | TmMg2Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_w7M3eglsxQSHS0g2hv6E4mXCqQIT | [
"Mg",
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58,
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12,
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12,
12,
12,
12,
12,
12,
49,
49,
49,
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} | 225 | CeMg2In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_eR-Ju44d-AG3JaZWt40nJ6GrHxTw | [
"Mg",
"K",
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] | [
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19,
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19,
12,
12,
12,
12,
12,
12,
12,
12,
27,
27,
27,
27
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"alpha": 90,
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} | 225 | KMg2Co | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396332 | [
"Mg",
"K",
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tar:OQMD_396358 | [
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tar:OQMD_396389 | [
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tar:OQMD_396404 | [
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tar:OQMD_396419 | [
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tar:OQMD_396429 | [
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tar:OQMD_396449 | [
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tar:NOMAD_-oIKJ_QWFyQw0vUcu331t6_WlE95 | [
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tar:OQMD_396475 | [
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} | 225 | GdPuTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396487 | [
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} | 225 | TiNiTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396504 | [
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tar:OQMD_396520 | [
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tar:OQMD_396534 | [
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tar:OQMD_396552 | [
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} | 225 | PrTe2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396570 | [
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tar:OQMD_396588 | [
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tar:OQMD_396601 | [
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} | 225 | ErTe2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396616 | [
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tar:OQMD_396628 | [
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tar:OQMD_396644 | [
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tar:OQMD_396660 | [
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} | 225 | CeTe2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396672 | [
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} | 225 | CsHoTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396691 | [
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} | 225 | CaCdTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_7uWQclLsu-YIxvM7OMdKK6J4n2FH | [
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} | 225 | CaBeTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396719 | [
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} | 225 | CsSmTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396735 | [
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} | 225 | NbSnTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396754 | [
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} | 225 | InSiTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396770 | [
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} | 225 | AcTe2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_TT_RZHLc9WjE2lyRm-DzN-QyZTK- | [
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"alpha": 90,
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"gamma": 90
} | 225 | CoTe2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396807 | [
"Te",
"La",
"Ho"
] | [
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52,
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"alpha": 90,
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} | 225 | LaHoTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396822 | [
"Te",
"Gd",
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72,
72,
72,
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"alpha": 90,
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} | 225 | GdHfTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396838 | [
"Rh",
"Te",
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] | [
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90,
90,
90,
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52,
52,
52,
52,
52,
52,
52,
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45,
45,
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"alpha": 90,
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} | 225 | ThTe2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396851 | [
"Sr",
"Te",
"Nd"
] | [
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38,
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60,
60,
60,
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52,
52,
52,
52,
52,
52,
52
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"alpha": 90,
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} | 225 | SrNdTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396865 | [
"Rh",
"Sb",
"Te"
] | [
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51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
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] | {
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} | 225 | SbTe2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396875 | [
"Pd",
"Te",
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52,
52,
52,
52,
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46,
46,
46
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"alpha": 90,
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} | 225 | TaTe2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396891 | [
"Li",
"Te",
"Pt"
] | [
3,
3,
3,
3,
52,
52,
52,
52,
52,
52,
52,
52,
78,
78,
78,
78
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | LiTe2Pt | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_9xpq2YCKrJimHdePoXQ2lJ6P3Qqt | [
"Mn",
"Te",
"Pb"
] | [
25,
25,
25,
25,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnTe2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396920 | [
"Rh",
"Te",
"Ta"
] | [
73,
73,
73,
73,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | TaTe2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396932 | [
"Te",
"Hf",
"Tl"
] | [
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72,
72,
72,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52
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] | {
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"alpha": 90,
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} | 225 | HfTlTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396948 | [
"Ag",
"Te",
"Re"
] | [
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75,
75,
75,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 3 | [
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[
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] | {
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"alpha": 90,
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} | 225 | ReAgTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_396972 | [
"Si",
"Te",
"Dy"
] | [
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66,
66,
66,
14,
14,
14,
14,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 3 | [
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | DySiTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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