# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e99da6d3-bf71-48b4-a42b-5f9327f7da04/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 LiAgO / I4/mmm (139) / materials id 772290](https://mdr.nims.go.jp/datasets/6e75914f-706f-48d2-9914-cf32b886daec) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -4.542197270000000, 4.542197270000000, 1.892357390000000 ] # a - [ 4.542197270000000, -4.542197270000000, 1.892357390000000 ] # b - [ 4.542197270000000, 4.542197270000000, -1.892357390000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.138337420000000, 0.638337420000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.138337420000000, 0.500000000000000, 0.638337420000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.861662580000000, 0.500000000000000, 0.361662580000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.861662580000000, 0.361662580000000 ] mass: 6.941000 - symbol: Ag # 5 coordinates: [ 0.162076330000000, 0.837923670000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.837923670000000, 0.837923670000000, 0.675847340000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.837923670000000, 0.162076330000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.162076330000000, 0.162076330000000, 0.324152660000000 ] mass: 107.868200 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.677805920000000, 0.677805920000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.677805920000000, 0.000000000000000, 0.677805920000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.322194080000000, 0.000000000000000, 0.322194080000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.322194080000000, 0.322194080000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.110078882593314, 0.264220703045951 ] # a* - [ 0.110078882593314, 0.000000000000000, 0.264220703045951 ] # b* - [ 0.110078882593314, 0.110078882593314, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.084394540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.084394540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.784714780000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.638337420000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.638337420000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.361662580000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.361662580000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.138337420000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.138337420000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.861662580000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.861662580000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ag # 9 coordinates: [ 0.837923670000000, 0.162076330000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.837923670000000, 0.837923670000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.162076330000000, 0.837923670000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.162076330000000, 0.162076330000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.337923670000000, 0.662076330000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 14 coordinates: [ 0.337923670000000, 0.337923670000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 15 coordinates: [ 0.662076330000000, 0.337923670000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 16 coordinates: [ 0.662076330000000, 0.662076330000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.677805920000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.677805920000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.322194080000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.322194080000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.177805920000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.177805920000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.822194080000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.822194080000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.084394540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.084394540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.354144340000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.638337420000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.638337420000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.638337420000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.638337420000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.638337420000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.638337420000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.361662580000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.361662580000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.361662580000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.361662580000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.361662580000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - 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symbol: Li # 21 coordinates: [ 0.500000000000000, 0.861662580000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 22 coordinates: [ 0.861662580000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.861662580000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 24 coordinates: [ 0.861662580000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Ag # 25 coordinates: [ 0.837923670000000, 0.162076330000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.837923670000000, 0.162076330000000, 0.333333333333333 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.837923670000000, 0.162076330000000, 0.666666666666667 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.837923670000000, 0.837923670000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 29 coordinates: [ 0.837923670000000, 0.837923670000000, 0.333333333333333 ] mass: 107.868200 reduced_to: 28 - 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