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_393704 | [
"V",
"Ni",
"Sb"
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | V2NiSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_dnDEEW6AMMVZWgHrBf1ZbfcQlm1k | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiV2Bi | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_393732 | [
"Mg",
"V",
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12,
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23,
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23,
23,
23,
23,
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"c": 6.375979900360107,
"alpha": 90,
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"gamma": 90
} | 225 | MgV2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_rgkbCDzJ9UpcVt_bfmgedS0Bk55x | [
"V",
"In",
"Ce"
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"alpha": 90,
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} | 225 | CeV2In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_2V2z6NqTOFhl5FZ5qLzNmN_oXhH0 | [
"V",
"Sm",
"Th"
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62,
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90,
90,
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23,
23,
23,
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] | {
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"alpha": 90,
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} | 225 | SmThV2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_iRKxh-mjZqKD75xMar2ztczCsyo- | [
"V",
"Cu",
"Pd"
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23,
23,
23,
23,
23,
23,
23,
29,
29,
29,
29,
46,
46,
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] | 16 | 3 | [
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] | {
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"b": 6.0742058753967285,
"c": 6.0742058753967285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | V2CuPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Kk4iM0Br1SEKtQckrDa3J-Bpi_3E | [
"Li",
"V",
"Eu"
] | [
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63,
63,
63,
63,
23,
23,
23,
23,
23,
23,
23,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiEuV2 | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_S2R4IquTbn9Fkj2Z8u1L6NoX1FEZ | [
"V",
"Ba",
"Pa"
] | [
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56,
56,
56,
91,
91,
91,
91,
23,
23,
23,
23,
23,
23,
23,
23
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaPaV2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_393821 | [
"B",
"Na",
"V"
] | [
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11,
11,
11,
23,
23,
23,
23,
23,
23,
23,
23,
5,
5,
5,
5
] | 16 | 3 | [
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] | {
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"c": 5.7834320068359375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaV2B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_vAXFrWEuW7GKDjHKcA-hwGs1CzlP | [
"V",
"Tm",
"Th"
] | [
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69,
69,
69,
90,
90,
90,
90,
23,
23,
23,
23,
23,
23,
23,
23
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmThV2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_2hWRxbN4aCmwd1RNsPMbdB5YWXd8 | [
"Si",
"V",
"Rh"
] | [
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23,
23,
23,
23,
23,
23,
23,
14,
14,
14,
14,
45,
45,
45,
45
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | V2SiRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_393868 | [
"Mg",
"V",
"Ta"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
73,
73,
73,
73,
23,
23,
23,
23
] | 16 | 3 | [
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] | {
"a": 6.553599834442139,
"b": 6.553599834442139,
"c": 6.553599834442139,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2TaV | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_-mL8NGYnJf96N-p4oeEdN0piqF_n | [
"Mg",
"Al",
"Eu"
] | [
63,
63,
63,
63,
12,
12,
12,
12,
12,
12,
12,
12,
13,
13,
13,
13
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | EuMg2Al | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_393895 | [
"Mg",
"Cr",
"Cu"
] | [
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12,
12,
12,
12,
12,
12,
12,
24,
24,
24,
24,
29,
29,
29,
29
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2CrCu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_393908 | [
"Mg",
"Ca",
"Cr"
] | [
20,
20,
20,
20,
12,
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tar:OQMD_393976 | [
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tar:OQMD_394005 | [
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tar:NOMAD_uCH1X169WrU6Ovzz4li6klfzxGla | [
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tar:NOMAD_tiiFCjr1ZRDxMJ1KGm56-PBsFbC2 | [
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tar:NOMAD_oTHVYSiD08mFJOUkoJguDw-zb44R | [
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tar:OQMD_394085 | [
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tar:OQMD_394102 | [
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tar:OQMD_394117 | [
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tar:NOMAD_5SXciCSUHk8iXQGiDfz3s0HMTi8s | [
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tar:NOMAD_1GjQhyXYchhrIQBnUMJThX6jfUHc | [
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tar:NOMAD_yKtz_GuQupHZPuO7fhL6sS6zNnX_ | [
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tar:OQMD_394176 | [
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tar:OQMD_394189 | [
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tar:OQMD_394204 | [
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tar:OQMD_394220 | [
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tar:OQMD_394237 | [
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} | 225 | BaMg2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_394273 | [
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} | 225 | TmMg2Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_394308 | [
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42,
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} | 225 | Mg2MoPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_M54KE2lPsKEFadcVjjfor7NchavQ | [
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12,
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} | 225 | LuMg2Tl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_394344 | [
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12,
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12,
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} | 225 | DyMg2Be | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_394359 | [
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12,
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12,
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} | 225 | ThMg2Zr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_394375 | [
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12,
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12,
12,
12,
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44,
44,
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44
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} | 225 | KMg2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_394389 | [
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12,
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12,
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33,
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} | 225 | LiMg2As | general_inorganic | true | 4 | null | null | null | null | [
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] | external_cif_tar |
tar:NOMAD_xim8ye0WPRROzteuj8L7o8tN-Nii | [
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68,
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68,
68,
12,
12,
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tar:OQMD_394478 | [
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tar:OQMD_394495 | [
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tar:OQMD_394511 | [
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tar:NOMAD_esj7HePu4UYGYevRrwnR-DnSAqDN | [
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tar:NOMAD_Km2cBnZNz6gKvJsSFXXS9B5R2Xrm | [
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tar:OQMD_394565 | [
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tar:OQMD_394582 | [
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tar:NOMAD_mCCN8eCHtOJOsW778Ke81YSWTeCC | [
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tar:OQMD_394628 | [
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tar:NOMAD_itfLFNJDv31OzFnFL7KTG_uVOZdC | [
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tar:OQMD_394664 | [
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} | 225 | Mg2SnW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_394674 | [
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tar:OQMD_394694 | [
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tar:OQMD_394705 | [
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tar:OQMD_394727 | [
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tar:OQMD_394742 | [
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tar:NOMAD_fGXIMVRjnIJLixu4P6-IJ2gXHd3Z | [
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tar:OQMD_394794 | [
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tar:OQMD_394826 | [
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tar:OQMD_394842 | [
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tar:OQMD_394856 | [
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tar:OQMD_394868 | [
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tar:OQMD_394886 | [
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} | 225 | Mg2ZnRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_394909 | [
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} | 225 | Mg2FeAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_WI28rwlJVVa7XPJNHzoqoHojLmTT | [
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} | 225 | BaPuMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_3_E5aSwt9KMFRKIJdwEC_9pgA0aA | [
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tar:OQMD_394968 | [
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tar:OQMD_395009 | [
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tar:NOMAD_BMyElP9KVkUktoGzsPgPmEfBDAu7 | [
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tar:OQMD_395058 | [
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tar:OQMD_395075 | [
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tar:NOMAD_ezd3znPnsuA3RwuNbxcK1uUUCCN_ | [
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tar:OQMD_395101 | [
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tar:NOMAD_IVRAr7ffRLfQVsSjUW73bhxRSuoA | [
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tar:OQMD_395125 | [
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tar:NOMAD_qczIYXKhbU_DfwNJztW97AkcQQ5R | [
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tar:OQMD_395155 | [
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} | 225 | TbMg2B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_vAUtJk6Xtw3TWi-3gwc6cLbeOMi3 | [
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} | 225 | DyMg2Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395184 | [
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12,
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12,
12,
12,
12,
12,
12,
26,
26,
26,
26
] | 16 | 3 | [
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[
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[
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0,
0.5
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] | {
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"b": 6.763123989105225,
"c": 6.763123989105225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DyMg2Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395199 | [
"Mg",
"Sc",
"Zr"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
40,
40,
40,
40,
21,
21,
21,
21
] | 16 | 3 | [
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],
[
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] | {
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"b": 7.070981979370117,
"c": 7.070981979370117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2ZrSc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395210 | [
"Mg",
"Tc",
"Pb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
43,
43,
43,
43,
82,
82,
82,
82
] | 16 | 3 | [
[
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0.75
],
[
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[
0.25,
0.25,
0.25
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[
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[
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0.5,
0
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[
0.5,
0,
0
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[
0.5,
0.5,
0.5
]
] | {
"a": 6.718195915222168,
"b": 6.718195915222168,
"c": 6.718195915222168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2TcPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395225 | [
"Mg",
"Mn",
"Ir"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
25,
25,
25,
25,
77,
77,
77,
77
] | 16 | 3 | [
[
0.25,
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0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
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[
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0.25
],
[
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[
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[
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0
],
[
0,
0.5,
0.5
],
[
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[
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0.5,
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
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"b": 6.293501853942871,
"c": 6.293501853942871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2MnIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395242 | [
"Mg",
"Zr",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
40,
40,
40,
40,
48,
48,
48,
48
] | 16 | 3 | [
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0.75,
0.75
],
[
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0.25,
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],
[
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0.25,
0.25
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[
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[
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[
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] | {
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"c": 6.903975963592529,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2ZrCd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395257 | [
"Mg",
"Sn",
"Au"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
79,
79,
79,
79
] | 16 | 3 | [
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],
[
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2SnAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395272 | [
"Mg",
"Os",
"Hg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
80,
80,
80,
80,
76,
76,
76,
76
] | 16 | 3 | [
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0.25
],
[
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[
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[
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[
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[
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[
0.5,
0,
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],
[
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]
] | {
"a": 6.477759838104248,
"b": 6.477759838104248,
"c": 6.477759838104248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2HgOs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395286 | [
"Mg",
"Ca",
"Gd"
] | [
20,
20,
20,
20,
64,
64,
64,
64,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 3 | [
[
0,
0.5,
0
],
[
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0,
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[
0.5,
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0.5
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0
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],
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0.5,
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0
],
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],
[
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0.25
],
[
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],
[
0.25,
0.25,
0.75
],
[
0.25,
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],
[
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0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 7.770768165588379,
"b": 7.770768165588379,
"c": 7.770768165588379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaGdMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395298 | [
"Mg",
"Cd",
"W"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48,
74,
74,
74,
74
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
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],
[
0.25,
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0.75
],
[
0.75,
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],
[
0.25,
0.25,
0.25
],
[
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0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
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0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.669816017150879,
"b": 6.669816017150879,
"c": 6.669816017150879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2CdW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_--iDGeKSlpDZ1GdWUphTQp3jbNHv | [
"Mg",
"K",
"Ta"
] | [
19,
19,
19,
19,
12,
12,
12,
12,
12,
12,
12,
12,
73,
73,
73,
73
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
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0.75
],
[
0.25,
0.25,
0.75
],
[
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0.25,
0.25
],
[
0.25,
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],
[
0.75,
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],
[
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],
[
0.75,
0.25,
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],
[
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0.75
],
[
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0,
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.398558139801025,
"b": 7.398558139801025,
"c": 7.398558139801025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KMg2Ta | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395332 | [
"Mg",
"Ti",
"Hg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
80,
80,
80,
80
] | 16 | 3 | [
[
0.25,
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0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
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0.25
],
[
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],
[
0.75,
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],
[
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0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
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[
0.5,
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[
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
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"b": 6.748342037200928,
"c": 6.748342037200928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2TiHg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395360 | [
"Mg",
"Ca",
"Mn"
] | [
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12,
25,
25,
25,
25
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
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],
[
0.25,
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],
[
0.75,
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],
[
0.25,
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],
[
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],
[
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],
[
0.25,
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],
[
0.75,
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0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.106453895568848,
"b": 7.106453895568848,
"c": 7.106453895568848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaMg2Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_395374 | [
"Mg",
"Rh",
"La"
] | [
57,
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
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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,
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0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.974952220916748,
"b": 6.974952220916748,
"c": 6.974952220916748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaMg2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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