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_407959 | [
"Be",
"Gd",
"Pa"
] | [
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91,
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"b": 7.156733989715576,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdPa2Be | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Vf8_N2VXWFyHUL5Zp7stuTqtJ2GH | [
"In",
"Sn",
"Pa"
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] | {
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"c": 7.470005035400391,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pa2InSn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_407987 | [
"Ag",
"W",
"Pa"
] | [
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91,
91,
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91,
91,
91,
91,
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47,
47,
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74,
74,
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] | 16 | 3 | [
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] | {
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"c": 7.048483848571777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pa2AgW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408001 | [
"B",
"Ti",
"Pa"
] | [
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91,
91,
91,
91,
91,
91,
91,
22,
22,
22,
22,
5,
5,
5,
5
] | 16 | 3 | [
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] | {
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"c": 6.691336154937744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pa2TiB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408024 | [
"Y",
"Pr",
"Pa"
] | [
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59,
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59,
39,
39,
39,
39,
91,
91,
91,
91,
91,
91,
91,
91
] | 16 | 3 | [
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] | {
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"c": 7.782986164093018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrYPa2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408036 | [
"V",
"Zr",
"Pa"
] | [
40,
40,
40,
40,
91,
91,
91,
91,
91,
91,
91,
91,
23,
23,
23,
23
] | 16 | 3 | [
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] | {
"a": 7.117472171783447,
"b": 7.117472171783447,
"c": 7.117472171783447,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrPa2V | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_jWGrXKEDo9k2lnI9_GgA7LeembfF | [
"Nd",
"Hf",
"Pa"
] | [
60,
60,
60,
60,
72,
72,
72,
72,
91,
91,
91,
91,
91,
91,
91,
91
] | 16 | 3 | [
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] | {
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"c": 7.508415222167969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdHfPa2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408063 | [
"Rb",
"Ho",
"Pa"
] | [
37,
37,
37,
37,
67,
67,
67,
67,
91,
91,
91,
91,
91,
91,
91,
91
] | 16 | 3 | [
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] | {
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"b": 8.049114227294922,
"c": 8.049114227294922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbHoPa2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408078 | [
"Ru",
"Pa",
"Pu"
] | [
94,
94,
94,
94,
91,
91,
91,
91,
91,
91,
91,
91,
44,
44,
44,
44
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuPa2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_wwcIvku7Pwnc7M_xZEpN5caCzul5 | [
"Mn",
"Ho",
"Pa"
] | [
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67,
67,
67,
91,
91,
91,
91,
91,
91,
91,
91,
25,
25,
25,
25
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | HoPa2Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_oCMxKz9ZD8H_QVi0zltWfZiGcqdA | [
"Ce",
"Dy",
"Pa"
] | [
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58,
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66,
66,
66,
91,
91,
91,
91,
91,
91,
91,
91
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | CeDyPa2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408123 | [
"Er",
"Th",
"Pa"
] | [
68,
68,
68,
68,
90,
90,
90,
90,
91,
91,
91,
91,
91,
91,
91,
91
] | 16 | 3 | [
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] | {
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"b": 7.665503978729248,
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"alpha": 90,
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"gamma": 90
} | 225 | ErThPa2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_vJHodhJ_wrGhUT-S81tQkOeAewyG | [
"Ga",
"Sn",
"Pa"
] | [
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91,
91,
91,
91,
91,
91,
91,
31,
31,
31,
31,
50,
50,
50,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | Pa2GaSn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_2sKiMDtgnBCH2mXkP6Cv0GAdGNWF | [
"Ag",
"Pa",
"U"
] | [
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91,
91,
91,
91,
91,
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] | 16 | 3 | [
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] | {
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"c": 7.054617881774902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UPa2Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408170 | [
"Fe",
"Re",
"Pa"
] | [
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91,
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91,
91,
91,
91,
26,
26,
26,
26,
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75,
75,
75
] | 16 | 3 | [
[
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tar:OQMD_408244 | [
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tar:OQMD_408275 | [
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tar:OQMD_408290 | [
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tar:OQMD_408305 | [
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tar:OQMD_408351 | [
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tar:OQMD_408369 | [
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} | 225 | LiPa2Tc | general_inorganic | true | 4 | null | null | null | null | [
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} | 225 | LiPa2Re | general_inorganic | true | 4 | null | null | null | null | [
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tar:NOMAD_6WzocuPmKwwbsPsM0rFLN4HXyQfp | [
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} | 225 | Pa2SiIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_hyWMOfn5j0OWGNg-F8O_Vgbu2lG_ | [
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} | 225 | NpPa2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_S8pMzsYsMD7BhGZ-c-ifH_Vfb2-r | [
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} | 225 | Pa2CoSi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_K9MzQR7swtDGLhoDUhw2fyMoiVZP | [
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} | 225 | CaPa2Ta | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408478 | [
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} | 225 | Pa2NiIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408494 | [
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} | 225 | Pa2CoTc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408504 | [
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} | 225 | YPa2Re | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408517 | [
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} | 225 | Pa2HgSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Y2jtCAkD3blVXZOTyNrtJ6gbVNwl | [
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} | 225 | MgPa2In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408551 | [
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91,
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} | 225 | LaPrPa2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408569 | [
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} | 225 | TbPa2Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_408584 | [
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} | 225 | TbCePa2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_JeqYCV6OXW_H3i-A3OMNQCKuSdmw | [
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tar:NOMAD_g9Yu8SaXf2ngXpY7mGGPuvs534vf | [
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tar:NOMAD_SwvKq14wat3J-tS1RpKsv3X1XXO4 | [
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tar:NOMAD_lEpWTZj9BkrukebuMpObv3uXq_6O | [
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tar:OQMD_408951 | [
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tar:NOMAD_LFvBAZq-dNpSrhf7sHQgh6um6zqM | [
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tar:NOMAD_jsXceXTZgMN1IpodbCLgMrJsDtW2 | [
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tar:OQMD_409006 | [
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tar:OQMD_409038 | [
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} | 225 | Pa2BeTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409053 | [
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} | 225 | RbPa2Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409067 | [
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} | 225 | Pa2CdAg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_QPajXYoZi20OQRVbGiV77XL1sF1- | [
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} | 225 | SmPa2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_zU7EvcU3_V1lE1Rtru0Ndnm2jko7 | [
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91,
91,
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91,
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} | 225 | UPa2Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409111 | [
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91,
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91,
91,
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91,
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} | 225 | LiPa2Ir | general_inorganic | true | 4 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_409128 | [
"Ni",
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91,
91,
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91,
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91,
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} | 225 | DyPa2Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_dicLASOjYQnlilnsgiNiVfXUe2ZU | [
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} | 225 | NdLuPa2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_AlLt6F1ikuKTMFiBE33FYi4QBNoQ | [
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} | 225 | EuMgPa2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_IBuRIY6EpRyFrQi3ebmzXCfKd6JR | [
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} | 225 | Pa2CrCd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_jEQ6rMmYKgmC5HKcogRfwmqnBLsN | [
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91,
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91,
91,
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49,
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} | 225 | PuPa2In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409201 | [
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39,
39,
39,
39,
39,
39,
39,
39,
90,
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90,
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} | 225 | GdY2Th | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409216 | [
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39,
39,
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39,
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39,
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91,
91,
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} | 225 | RbY2Pa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409230 | [
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39,
39,
39,
39,
23,
23,
23,
23,
49,
49,
49,
49
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} | 225 | Y2VIn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_YhmlU6lQWMtEllbSKRBZp1So35SV | [
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56,
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39,
39,
39,
39,
39,
39,
39,
14,
14,
14,
14
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0
],
[
0.5,
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0
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[
0.5,
0.5,
0.5
]
] | {
"a": 7.56728982925415,
"b": 7.56728982925415,
"c": 7.56728982925415,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaY2Si | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409260 | [
"Y",
"Ce",
"Pu"
] | [
58,
58,
58,
58,
39,
39,
39,
39,
39,
39,
39,
39,
94,
94,
94,
94
] | 16 | 3 | [
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0
],
[
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0,
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeY2Pu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409273 | [
"K",
"Ga",
"Y"
] | [
19,
19,
19,
19,
39,
39,
39,
39,
39,
39,
39,
39,
31,
31,
31,
31
] | 16 | 3 | [
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0
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KY2Ga | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409283 | [
"B",
"Co",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
5,
5,
5,
5
] | 16 | 3 | [
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[
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[
0.25,
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[
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[
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[
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[
0,
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0
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[
0.5,
0,
0
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[
0.5,
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] | {
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"b": 6.592976093292236,
"c": 6.592976093292236,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Y2CoB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409296 | [
"Y",
"In",
"Pm"
] | [
61,
61,
61,
61,
39,
39,
39,
39,
39,
39,
39,
39,
49,
49,
49,
49
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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[
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],
[
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[
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[
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[
0,
0.5,
0
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[
0.5,
0,
0
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[
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] | {
"a": 7.739108085632324,
"b": 7.739108085632324,
"c": 7.739108085632324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PmY2In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409313 | [
"Al",
"Y",
"Ac"
] | [
89,
89,
89,
89,
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13
] | 16 | 3 | [
[
0,
0.5,
0
],
[
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[
0.5,
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[
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],
[
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] | {
"a": 7.822080135345459,
"b": 7.822080135345459,
"c": 7.822080135345459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcY2Al | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409325 | [
"Si",
"Y",
"Bi"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
14,
14,
14,
14,
83,
83,
83,
83
] | 16 | 3 | [
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[
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[
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[
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[
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0
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[
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[
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[
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[
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0
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[
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0
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[
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] | {
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"c": 7.451074123382568,
"alpha": 90,
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"gamma": 90
} | 225 | Y2SiBi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409344 | [
"Ti",
"Y",
"Au"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
22,
22,
22,
22,
79,
79,
79,
79
] | 16 | 3 | [
[
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[
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[
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[
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[
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[
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[
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[
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] | {
"a": 7.19254207611084,
"b": 7.19254207611084,
"c": 7.19254207611084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Y2TiAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409356 | [
"Cu",
"Y",
"Tb"
] | [
65,
65,
65,
65,
39,
39,
39,
39,
39,
39,
39,
39,
29,
29,
29,
29
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
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[
0.5,
0,
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[
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[
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[
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],
[
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],
[
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0.25
],
[
0.75,
0.25,
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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": 7.432623863220215,
"b": 7.432623863220215,
"c": 7.432623863220215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbY2Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409369 | [
"As",
"Y",
"Au"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
33,
33,
33,
33,
79,
79,
79,
79
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
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[
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],
[
0.25,
0.75,
0.75
],
[
0.75,
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],
[
0.25,
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0.25
],
[
0.75,
0.25,
0.25
],
[
0,
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0
],
[
0,
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0.5
],
[
0.5,
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[
0.5,
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[
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0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.147066116333008,
"b": 7.147066116333008,
"c": 7.147066116333008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Y2AsAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409385 | [
"Y",
"Ce",
"Tl"
] | [
58,
58,
58,
58,
39,
39,
39,
39,
39,
39,
39,
39,
81,
81,
81,
81
] | 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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],
[
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],
[
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],
[
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,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.779739856719971,
"b": 7.779739856719971,
"c": 7.779739856719971,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeY2Tl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409404 | [
"Sr",
"Y",
"Sb"
] | [
38,
38,
38,
38,
39,
39,
39,
39,
39,
39,
39,
39,
51,
51,
51,
51
] | 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
],
[
0.25,
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0.25
],
[
0.25,
0.75,
0.25
],
[
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0.25
],
[
0.75,
0.25,
0.25
],
[
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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": 7.799437999725342,
"b": 7.799437999725342,
"c": 7.799437999725342,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrY2Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409416 | [
"Y",
"Cd",
"Cs"
] | [
55,
55,
55,
55,
39,
39,
39,
39,
39,
39,
39,
39,
48,
48,
48,
48
] | 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,
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],
[
0.25,
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0.25
],
[
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],
[
0.75,
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],
[
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],
[
0.75,
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],
[
0.75,
0.75,
0.75
],
[
0,
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.911098003387451,
"b": 7.911098003387451,
"c": 7.911098003387451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsY2Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_409431 | [
"Fe",
"Y",
"Er"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
68,
68,
68,
68,
26,
26,
26,
26
] | 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
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[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.247402191162109,
"b": 7.247402191162109,
"c": 7.247402191162109,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Y2ErFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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