# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa7935df-c187-47f8-a831-c9439004db9a/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 Ag2GeO3 / P2_12_12_1 (19) / materials id 983589](https://mdr.nims.go.jp/datasets/0d38a0df-d48f-4e66-9a58-99f59d1df53c) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.662342409999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.831099020000000, 0.000000000000000 ] # b - 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symbol: O # 120 coordinates: [ 0.909677926666667, 0.916753810000000, 0.940244860000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 121 coordinates: [ 0.220009963333333, 0.203724535000000, 0.958510360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.553343296666667, 0.203724535000000, 0.958510360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.886676630000000, 0.203724535000000, 0.958510360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.220009963333333, 0.703724535000000, 0.958510360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.553343296666667, 0.703724535000000, 0.958510360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.886676630000000, 0.703724535000000, 0.958510360000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.279990036666667, 0.296275465000000, 0.458510360000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.613323370000000, 0.296275465000000, 0.458510360000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.946656703333333, 0.296275465000000, 0.458510360000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.279990036666667, 0.796275465000000, 0.458510360000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.613323370000000, 0.796275465000000, 0.458510360000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.946656703333333, 0.796275465000000, 0.458510360000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 133 coordinates: [ 0.053343296666667, 0.046275465000000, 0.041489640000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 134 coordinates: [ 0.386676630000000, 0.046275465000000, 0.041489640000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 135 coordinates: [ 0.720009963333333, 0.046275465000000, 0.041489640000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 136 coordinates: [ 0.053343296666667, 0.546275465000000, 0.041489640000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 137 coordinates: [ 0.386676630000000, 0.546275465000000, 0.041489640000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 138 coordinates: [ 0.720009963333333, 0.546275465000000, 0.041489640000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 139 coordinates: [ 0.113323370000000, 0.453724535000000, 0.541489640000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 140 coordinates: [ 0.446656703333333, 0.453724535000000, 0.541489640000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 141 coordinates: [ 0.779990036666667, 0.453724535000000, 0.541489640000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 142 coordinates: [ 0.113323370000000, 0.953724535000000, 0.541489640000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 143 coordinates: [ 0.446656703333333, 0.953724535000000, 0.541489640000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 144 coordinates: [ 0.779990036666667, 0.953724535000000, 0.541489640000000 ] mass: 15.999400 reduced_to: 139born_effective_charge:- # 1 (Ag) - [ 0.895943640000000, -0.053932160000000, -0.498360780000000 ] - [ -0.116719420000000, 0.718701320000000, 0.056538740000000 ] - [ -0.559133600000000, 0.105652020000000, 1.354405120000000 ]- # 2 (Ag) - [ 0.895943640000000, -0.053932160000000, 0.498360780000000 ] - [ -0.116719420000000, 0.718701320000000, -0.056538740000000 ] - [ 0.559133600000000, -0.105652020000000, 1.354405120000000 ]- # 3 (Ag) - [ 0.895943640000000, 0.053932160000000, 0.498360780000000 ] - [ 0.116719420000000, 0.718701320000000, 0.056538740000000 ] - [ 0.559133600000000, 0.105652020000000, 1.354405120000000 ]- # 4 (Ag) - [ 0.895943640000000, 0.053932160000000, -0.498360780000000 ] - [ 0.116719420000000, 0.718701320000000, -0.056538740000000 ] - [ -0.559133600000000, -0.105652020000000, 1.354405120000000 ]- # 5 (Ag) - [ 1.423717730000000, 0.402910740000000, -0.212303910000000 ] - [ 0.316140800000000, 1.324066750000000, 0.109226470000000 ] - [ -0.048003060000000, 0.138687430000000, 1.326703770000000 ]- # 6 (Ag) - [ 1.423717730000000, 0.402910740000000, 0.212303910000000 ] - [ 0.316140800000000, 1.324066750000000, -0.109226470000000 ] - [ 0.048003060000000, -0.138687430000000, 1.326703770000000 ]- # 7 (Ag) - [ 1.423717730000000, -0.402910740000000, 0.212303910000000 ] - [ -0.316140800000000, 1.324066750000000, 0.109226470000000 ] - [ 0.048003060000000, 0.138687430000000, 1.326703770000000 ]- # 8 (Ag) - [ 1.423717730000000, -0.402910740000000, -0.212303910000000 ] - [ -0.316140800000000, 1.324066750000000, -0.109226470000000 ] - [ -0.048003060000000, -0.138687430000000, 1.326703770000000 ]- # 9 (Ge) - [ 3.271318610000000, -0.019058830000000, -0.246722250000000 ] - [ 0.361607100000000, 3.245386170000000, -0.043624910000000 ] - [ 0.196515180000000, -0.009863620000000, 3.358923270000000 ]- # 10 (Ge) - [ 3.271318610000000, -0.019058830000000, 0.246722250000000 ] - [ 0.361607100000000, 3.245386170000000, 0.043624910000000 ] - [ -0.196515180000000, 0.009863620000000, 3.358923270000000 ]- # 11 (Ge) - [ 3.271318610000000, 0.019058830000000, 0.246722250000000 ] - [ -0.361607100000000, 3.245386170000000, -0.043624910000000 ] - [ -0.196515180000000, -0.009863620000000, 3.358923270000000 ]- # 12 (Ge) - [ 3.271318610000000, 0.019058830000000, -0.246722250000000 ] - [ -0.361607100000000, 3.245386170000000, 0.043624910000000 ] - [ 0.196515180000000, 0.009863620000000, 3.358923270000000 ]- # 13 (O) - [ -1.769702130000000, 0.146883990000000, 0.091159730000000 ] - [ -0.032754200000000, -1.502486440000000, -0.168137490000000 ] - [ -0.330154500000000, 0.042923800000000, -2.118527260000000 ]- # 14 (O) - [ -1.769702130000000, 0.146883990000000, -0.091159730000000 ] - [ -0.032754200000000, -1.502486440000000, 0.168137490000000 ] - [ 0.330154500000000, -0.042923800000000, -2.118527260000000 ]- # 15 (O) - [ -1.769702130000000, -0.146883990000000, -0.091159730000000 ] - [ 0.032754200000000, -1.502486440000000, -0.168137490000000 ] - [ 0.330154500000000, 0.042923800000000, -2.118527260000000 ]- # 16 (O) - [ -1.769702130000000, -0.146883990000000, 0.091159730000000 ] - [ 0.032754200000000, -1.502486440000000, 0.168137490000000 ] - [ -0.330154500000000, -0.042923800000000, -2.118527260000000 ]- # 17 (O) - 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