# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2848ba30-c330-4c51-ad18-efb178ccb7fa/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 TlGaI4 / P2_1/c (14) / materials id 570306](https://mdr.nims.go.jp/datasets/8530b922-5a7a-4852-8d77-6da93794a778) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.890920160000000, 0.000000000000000, -0.019277420000000 ] # a - [ 0.000000000000000, 7.729789160000000, 0.000000000000000 ] # b - 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symbol: I # 120 coordinates: [ 0.713095325000000, 0.696470723333333, 0.281528700000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 121 coordinates: [ 0.002025560000000, 0.051766736666667, 0.665603300000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 122 coordinates: [ 0.502025560000000, 0.051766736666667, 0.665603300000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 123 coordinates: [ 0.002025560000000, 0.385100070000000, 0.665603300000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 124 coordinates: [ 0.502025560000000, 0.385100070000000, 0.665603300000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 125 coordinates: [ 0.002025560000000, 0.718433403333333, 0.665603300000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 126 coordinates: [ 0.502025560000000, 0.718433403333333, 0.665603300000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 127 coordinates: [ 0.497974440000000, 0.281566596666667, 0.334396700000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 128 coordinates: [ 0.997974440000000, 0.281566596666667, 0.334396700000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 129 coordinates: [ 0.497974440000000, 0.614899930000000, 0.334396700000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 130 coordinates: [ 0.997974440000000, 0.614899930000000, 0.334396700000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 131 coordinates: [ 0.497974440000000, 0.948233263333333, 0.334396700000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 132 coordinates: [ 0.997974440000000, 0.948233263333333, 0.334396700000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 133 coordinates: [ 0.286904675000000, 0.303529276666667, 0.718471300000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 134 coordinates: [ 0.786904675000000, 0.303529276666667, 0.718471300000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 135 coordinates: [ 0.286904675000000, 0.636862610000000, 0.718471300000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 136 coordinates: [ 0.786904675000000, 0.636862610000000, 0.718471300000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 137 coordinates: [ 0.286904675000000, 0.970195943333333, 0.718471300000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 138 coordinates: [ 0.786904675000000, 0.970195943333333, 0.718471300000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 139 coordinates: [ 0.215488840000000, 0.088584170000000, 0.032251970000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 140 coordinates: [ 0.715488840000000, 0.088584170000000, 0.032251970000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 141 coordinates: [ 0.215488840000000, 0.421917503333333, 0.032251970000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 142 coordinates: [ 0.715488840000000, 0.421917503333333, 0.032251970000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 143 coordinates: [ 0.215488840000000, 0.755250836666667, 0.032251970000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 144 coordinates: [ 0.715488840000000, 0.755250836666667, 0.032251970000000 ] mass: 126.904470 reduced_to: 139born_effective_charge:- # 1 (Tl) - [ 2.254463110000000, 0.091323190000000, -0.075210080000000 ] - [ 0.060241560000000, 1.620810160000000, -0.169662580000000 ] - [ 0.065784250000000, -0.050880770000000, 1.984019470000000 ]- # 2 (Tl) - [ 2.254463110000000, 0.091323190000000, -0.075210080000000 ] - [ 0.060241560000000, 1.620810160000000, -0.169662580000000 ] - [ 0.065784250000000, -0.050880770000000, 1.984019470000000 ]- # 3 (Tl) - [ 2.254463110000000, -0.091323190000000, -0.075210080000000 ] - [ -0.060241560000000, 1.620810160000000, 0.169662580000000 ] - [ 0.065784250000000, 0.050880770000000, 1.984019470000000 ]- # 4 (Tl) - [ 2.254463110000000, -0.091323190000000, -0.075210080000000 ] - [ -0.060241560000000, 1.620810160000000, 0.169662580000000 ] - [ 0.065784250000000, 0.050880770000000, 1.984019470000000 ]- # 5 (Ga) - [ 2.567561540000000, 0.181726030000000, -0.085476140000000 ] - [ 0.043080160000000, 1.924710750000000, 0.129812730000000 ] - [ -0.200204990000000, 0.177204350000000, 2.571862230000000 ]- # 6 (Ga) - [ 2.567561540000000, -0.181726030000000, -0.085476140000000 ] - [ -0.043080160000000, 1.924710750000000, -0.129812730000000 ] - [ -0.200204990000000, -0.177204350000000, 2.571862230000000 ]- # 7 (Ga) - [ 2.567561540000000, -0.181726030000000, -0.085476140000000 ] - [ -0.043080160000000, 1.924710750000000, -0.129812730000000 ] - [ -0.200204990000000, -0.177204350000000, 2.571862230000000 ]- # 8 (Ga) - [ 2.567561540000000, 0.181726030000000, -0.085476140000000 ] - [ 0.043080160000000, 1.924710750000000, 0.129812730000000 ] - [ -0.200204990000000, 0.177204350000000, 2.571862230000000 ]- # 9 (I) - [ -1.209206470000000, 0.058351940000000, -0.100037320000000 ] - [ -0.015487690000000, -1.125216970000000, -0.299223700000000 ] - [ -0.137029310000000, -0.412133520000000, -0.765229030000000 ]- # 10 (I) - [ -1.300322560000000, -0.186139410000000, 0.105439440000000 ] - [ -0.171809790000000, -1.045957010000000, -0.324386000000000 ] - [ 0.097907290000000, -0.385902200000000, -0.751994930000000 ]- # 11 (I) - [ -1.108889890000000, 0.231967320000000, 0.139329450000000 ] - [ 0.140115230000000, -0.725287230000000, -0.109137550000000 ] - [ 0.255012890000000, -0.122440020000000, -1.556645850000000 ]- # 12 (I) - [ -1.203605750000000, -0.224530930000000, 0.015954660000000 ] - [ -0.250476870000000, -0.649059690000000, 0.154475410000000 ] - [ -0.081470130000000, 0.184032740000000, -1.482011880000000 ]- # 13 (I) - [ -1.209206470000000, 0.058351940000000, -0.100037320000000 ] - [ -0.015487690000000, -1.125216970000000, -0.299223700000000 ] - [ -0.137029310000000, -0.412133520000000, -0.765229030000000 ]- # 14 (I) - [ -1.203605750000000, -0.224530930000000, 0.015954660000000 ] - [ -0.250476870000000, -0.649059690000000, 0.154475410000000 ] - [ -0.081470130000000, 0.184032740000000, -1.482011880000000 ]- # 15 (I) - [ -1.300322560000000, 0.186139410000000, 0.105439440000000 ] - [ 0.171809790000000, -1.045957010000000, 0.324386000000000 ] - [ 0.097907290000000, 0.385902200000000, -0.751994930000000 ]- # 16 (I) - [ -1.108889890000000, 0.231967320000000, 0.139329450000000 ] - [ 0.140115230000000, -0.725287230000000, -0.109137550000000 ] - [ 0.255012890000000, -0.122440020000000, -1.556645850000000 ]- # 17 (I) - [ -1.300322560000000, -0.186139410000000, 0.105439440000000 ] - [ -0.171809790000000, -1.045957010000000, -0.324386000000000 ] - [ 0.097907290000000, -0.385902200000000, -0.751994930000000 ]- # 18 (I) - [ -1.108889890000000, -0.231967320000000, 0.139329450000000 ] - [ -0.140115230000000, -0.725287230000000, 0.109137550000000 ] - [ 0.255012890000000, 0.122440020000000, -1.556645850000000 ]- # 19 (I) - [ -1.300322560000000, 0.186139410000000, 0.105439440000000 ] - [ 0.171809790000000, -1.045957010000000, 0.324386000000000 ] - [ 0.097907290000000, 0.385902200000000, -0.751994930000000 ]- # 20 (I) - [ -1.203605750000000, 0.224530930000000, 0.015954660000000 ] - [ 0.250476870000000, -0.649059690000000, -0.154475410000000 ] - [ -0.081470130000000, -0.184032740000000, -1.482011880000000 ]- # 21 (I) - [ -1.209206470000000, -0.058351940000000, -0.100037320000000 ] - [ 0.015487690000000, -1.125216970000000, 0.299223700000000 ] - [ -0.137029310000000, 0.412133520000000, -0.765229030000000 ]- # 22 (I) - [ -1.209206470000000, -0.058351940000000, -0.100037320000000 ] - [ 0.015487690000000, -1.125216970000000, 0.299223700000000 ] - [ -0.137029310000000, 0.412133520000000, -0.765229030000000 ]- # 23 (I) - [ -1.203605750000000, 0.224530930000000, 0.015954660000000 ] - [ 0.250476870000000, -0.649059690000000, -0.154475410000000 ] - [ -0.081470130000000, -0.184032740000000, -1.482011880000000 ]- # 24 (I) - [ -1.108889890000000, -0.231967320000000, 0.139329450000000 ] - [ -0.140115230000000, -0.725287230000000, 0.109137550000000 ] - [ 0.255012890000000, 0.122440020000000, -1.556645850000000 ]dielectric_constant: - [ 5.101598030000000, 0.000000000000000, -0.120324870000000 ] - [ 0.000000000000000, 4.654310320000000, 0.000000000000000 ] - [ -0.120326620000000, 0.000000000000000, 5.135081280000000 ]displacements:- atom: 1 displacement: [ 0.0099999701591918, 0.0000000000000000, -0.0000244298029682 ] forces: - [ -0.0120000400000000, -0.0024152700000000, 0.0005228200000000 ] - [ 0.0022703900000000, -0.0011754600000000, 0.0011157000000000 ] - 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