# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05389703-4e6d-4868-8e10-27c428b4cc7d/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for TaGaO4 / Pnc2 (30) / materials id 753378](https://mdr.nims.go.jp/datasets/4cbb4411-fe2a-4869-a143-8b8b13625234) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnc2" number: 30 Hall_symbol: "P 2 -2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.947504170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.645566870000000, 0.000000000000000 ] # b - 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symbol: Ga # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.171949690000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.671949690000000 ] mass: 69.723000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.170516650000000, 0.776131090000000, 0.113602680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.677853440000000, 0.770673080000000, 0.892114330000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.677853440000000, 0.729326920000000, 0.392114330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.170516650000000, 0.723868910000000, 0.613602680000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.322146560000000, 0.270673080000000, 0.392114330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.829483350000000, 0.276131090000000, 0.613602680000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.829483350000000, 0.223868910000000, 0.113602680000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.322146560000000, 0.229326920000000, 0.892114330000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 9.895008340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.936700609999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.139503480000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.408308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.408308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 3 coordinates: [ 0.000000000000000, 0.333333333333333, 0.408308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 4 coordinates: [ 0.500000000000000, 0.333333333333333, 0.408308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 5 coordinates: [ 0.000000000000000, 0.666666666666667, 0.408308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 6 coordinates: [ 0.500000000000000, 0.666666666666667, 0.408308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.908308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.908308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 9 coordinates: [ 0.000000000000000, 0.333333333333333, 0.908308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 10 coordinates: [ 0.500000000000000, 0.333333333333333, 0.908308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 11 coordinates: [ 0.000000000000000, 0.666666666666667, 0.908308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 12 coordinates: [ 0.500000000000000, 0.666666666666667, 0.908308140000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.166666666666667, 0.158308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.500000000000000, 0.166666666666667, 0.158308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.158308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.158308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 17 coordinates: [ 0.000000000000000, 0.833333333333333, 0.158308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 18 coordinates: [ 0.500000000000000, 0.833333333333333, 0.158308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.658308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.658308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.658308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.658308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 23 coordinates: [ 0.000000000000000, 0.833333333333333, 0.658308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 24 coordinates: [ 0.500000000000000, 0.833333333333333, 0.658308140000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ga # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.085974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.085974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.333333333333333, 0.085974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.750000000000000, 0.333333333333333, 0.085974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.666666666666667, 0.085974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.666666666666667, 0.085974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.585974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.585974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 33 coordinates: [ 0.250000000000000, 0.333333333333333, 0.585974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 34 coordinates: [ 0.750000000000000, 0.333333333333333, 0.585974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 35 coordinates: [ 0.250000000000000, 0.666666666666667, 0.585974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 36 coordinates: [ 0.750000000000000, 0.666666666666667, 0.585974845000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 37 coordinates: [ 0.250000000000000, 0.166666666666667, 0.335974845000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.750000000000000, 0.166666666666667, 0.335974845000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.335974845000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.335974845000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 41 coordinates: [ 0.250000000000000, 0.833333333333333, 0.335974845000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 42 coordinates: [ 0.750000000000000, 0.833333333333333, 0.335974845000000 ] mass: 69.723000 reduced_to: 37 - 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symbol: O # 106 coordinates: [ 0.661073280000000, 0.423557693333333, 0.696057165000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.161073280000000, 0.756891026666667, 0.696057165000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.661073280000000, 0.756891026666667, 0.696057165000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.414741675000000, 0.092043696666667, 0.306801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.914741675000000, 0.092043696666667, 0.306801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.414741675000000, 0.425377030000000, 0.306801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.914741675000000, 0.425377030000000, 0.306801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.414741675000000, 0.758710363333333, 0.306801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.914741675000000, 0.758710363333333, 0.306801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.414741675000000, 0.092043696666667, 0.806801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.914741675000000, 0.092043696666667, 0.806801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.414741675000000, 0.425377030000000, 0.806801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.914741675000000, 0.425377030000000, 0.806801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.414741675000000, 0.758710363333333, 0.806801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.914741675000000, 0.758710363333333, 0.806801340000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.414741675000000, 0.074622970000000, 0.056801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.914741675000000, 0.074622970000000, 0.056801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.414741675000000, 0.407956303333333, 0.056801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.914741675000000, 0.407956303333333, 0.056801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.414741675000000, 0.741289636666667, 0.056801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.914741675000000, 0.741289636666667, 0.056801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.414741675000000, 0.074622970000000, 0.556801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.914741675000000, 0.074622970000000, 0.556801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.414741675000000, 0.407956303333333, 0.556801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 130 coordinates: [ 0.914741675000000, 0.407956303333333, 0.556801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 131 coordinates: [ 0.414741675000000, 0.741289636666667, 0.556801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 132 coordinates: [ 0.914741675000000, 0.741289636666667, 0.556801340000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 133 coordinates: [ 0.161073280000000, 0.076442306666667, 0.446057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 134 coordinates: [ 0.661073280000000, 0.076442306666667, 0.446057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 135 coordinates: [ 0.161073280000000, 0.409775640000000, 0.446057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 136 coordinates: [ 0.661073280000000, 0.409775640000000, 0.446057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 137 coordinates: [ 0.161073280000000, 0.743108973333333, 0.446057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 138 coordinates: [ 0.661073280000000, 0.743108973333333, 0.446057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 139 coordinates: [ 0.161073280000000, 0.076442306666667, 0.946057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 140 coordinates: [ 0.661073280000000, 0.076442306666667, 0.946057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 141 coordinates: [ 0.161073280000000, 0.409775640000000, 0.946057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 142 coordinates: [ 0.661073280000000, 0.409775640000000, 0.946057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 143 coordinates: [ 0.161073280000000, 0.743108973333333, 0.946057165000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 144 coordinates: [ 0.661073280000000, 0.743108973333333, 0.946057165000000 ] mass: 15.999400 reduced_to: 133born_effective_charge:- # 1 (Ta) - [ 5.600160080000000, 0.562037280000000, 0.000000000000000 ] - [ -0.327576080000000, 7.226953470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.295948880000000 ]- # 2 (Ta) - [ 5.600160080000000, -0.562037280000000, 0.000000000000000 ] - [ 0.327576080000000, 7.226953470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.295948880000000 ]- # 3 (Ga) - [ 4.399090940000000, -0.703624060000000, 0.000000000000000 ] - [ 0.057950890000000, 3.555607580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.294631850000000 ]- # 4 (Ga) - [ 4.399090940000000, 0.703624060000000, 0.000000000000000 ] - 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