# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2df1c147-225b-4640-aeef-abe4dd941c4d/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 CsAgSe4 / P2_12_12_1 (19) / materials id 18105](https://mdr.nims.go.jp/datasets/f3c998f0-05d6-455c-bccc-23fc3c9d0a04) ## 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: - [ 5.700186530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.875662380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.845641090000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.871831070000000, 0.303834080000000, 0.608500640000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.371831070000000, 0.196165920000000, 0.391499360000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.128168930000000, 0.803834080000000, 0.891499360000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.628168930000000, 0.696165920000000, 0.108500640000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.146065830000000, 0.124497410000000, 0.669126530000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.646065830000000, 0.375502590000000, 0.330873470000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.853934170000000, 0.624497410000000, 0.830873470000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.353934170000000, 0.875502590000000, 0.169126530000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.796608800000000, 0.149233010000000, 0.087965290000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.296608800000000, 0.350766990000000, 0.912034710000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.203391200000000, 0.649233010000000, 0.412034710000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.703391200000000, 0.850766990000000, 0.587965290000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.388725350000000, 0.091627090000000, 0.062858070000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.888725350000000, 0.408372910000000, 0.937141930000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.611274650000000, 0.591627090000000, 0.437141930000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.111274650000000, 0.908372910000000, 0.562858070000000 ] mass: 78.960000 - symbol: Ag # 17 coordinates: [ 0.542277250000000, 0.120497190000000, 0.559370750000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.042277250000000, 0.379502810000000, 0.440629250000000 ] mass: 107.868200 - symbol: Ag # 19 coordinates: [ 0.457722750000000, 0.620497190000000, 0.940629250000000 ] mass: 107.868200 - symbol: Ag # 20 coordinates: [ 0.957722750000000, 0.879502810000000, 0.059370750000000 ] mass: 107.868200 - symbol: Cs # 21 coordinates: [ 0.340326380000000, 0.546708880000000, 0.672535540000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.840326380000000, 0.953291120000000, 0.327464460000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.659673620000000, 0.046708880000000, 0.827464460000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.159673620000000, 0.453291120000000, 0.172535540000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.175432855527975, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112667647459569, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072224896882691 ] # c*unit_cell: lattice: - [ 5.700186530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.875662380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.845641090000001 ] # c points: - 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symbol: Ag # 19 coordinates: [ 0.457722750000000, 0.620497190000000, 0.940629250000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.957722750000000, 0.879502810000000, 0.059370750000000 ] mass: 107.868200 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.340326380000000, 0.546708880000000, 0.672535540000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.840326380000000, 0.953291120000000, 0.327464460000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.659673620000000, 0.046708880000000, 0.827464460000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.159673620000000, 0.453291120000000, 0.172535540000000 ] mass: 132.905452 reduced_to: 24supercell: lattice: - [ 17.100559590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.751324759999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.845641090000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.290610356666667, 0.151917040000000, 0.608500640000000 ] mass: 78.960000 reduced_to: 1 - 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symbol: Ag # 110 coordinates: [ 0.485907583333333, 0.310248595000000, 0.940629250000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 111 coordinates: [ 0.819240916666667, 0.310248595000000, 0.940629250000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 112 coordinates: [ 0.152574250000000, 0.810248595000000, 0.940629250000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 113 coordinates: [ 0.485907583333333, 0.810248595000000, 0.940629250000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 114 coordinates: [ 0.819240916666667, 0.810248595000000, 0.940629250000000 ] mass: 107.868200 reduced_to: 109 - symbol: Ag # 115 coordinates: [ 0.319240916666667, 0.439751405000000, 0.059370750000000 ] mass: 107.868200 reduced_to: 115 - symbol: Ag # 116 coordinates: [ 0.652574250000000, 0.439751405000000, 0.059370750000000 ] mass: 107.868200 reduced_to: 115 - symbol: Ag # 117 coordinates: [ 0.985907583333333, 0.439751405000000, 0.059370750000000 ] mass: 107.868200 reduced_to: 115 - symbol: Ag # 118 coordinates: [ 0.319240916666667, 0.939751405000000, 0.059370750000000 ] mass: 107.868200 reduced_to: 115 - symbol: Ag # 119 coordinates: [ 0.652574250000000, 0.939751405000000, 0.059370750000000 ] mass: 107.868200 reduced_to: 115 - symbol: Ag # 120 coordinates: [ 0.985907583333333, 0.939751405000000, 0.059370750000000 ] mass: 107.868200 reduced_to: 115 - symbol: Cs # 121 coordinates: [ 0.113442126666667, 0.273354440000000, 0.672535540000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.446775460000000, 0.273354440000000, 0.672535540000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.780108793333333, 0.273354440000000, 0.672535540000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.113442126666667, 0.773354440000000, 0.672535540000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.446775460000000, 0.773354440000000, 0.672535540000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 126 coordinates: [ 0.780108793333333, 0.773354440000000, 0.672535540000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 127 coordinates: [ 0.280108793333333, 0.476645560000000, 0.327464460000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 128 coordinates: [ 0.613442126666667, 0.476645560000000, 0.327464460000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 129 coordinates: [ 0.946775460000000, 0.476645560000000, 0.327464460000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 130 coordinates: [ 0.280108793333333, 0.976645560000000, 0.327464460000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 131 coordinates: [ 0.613442126666667, 0.976645560000000, 0.327464460000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 132 coordinates: [ 0.946775460000000, 0.976645560000000, 0.327464460000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 133 coordinates: [ 0.219891206666667, 0.023354440000000, 0.827464460000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 134 coordinates: [ 0.553224540000000, 0.023354440000000, 0.827464460000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 135 coordinates: [ 0.886557873333333, 0.023354440000000, 0.827464460000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 136 coordinates: [ 0.219891206666667, 0.523354440000000, 0.827464460000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 137 coordinates: [ 0.553224540000000, 0.523354440000000, 0.827464460000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 138 coordinates: [ 0.886557873333333, 0.523354440000000, 0.827464460000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 139 coordinates: [ 0.053224540000000, 0.226645560000000, 0.172535540000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 140 coordinates: [ 0.386557873333333, 0.226645560000000, 0.172535540000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 141 coordinates: [ 0.719891206666667, 0.226645560000000, 0.172535540000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 142 coordinates: [ 0.053224540000000, 0.726645560000000, 0.172535540000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 143 coordinates: [ 0.386557873333333, 0.726645560000000, 0.172535540000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 144 coordinates: [ 0.719891206666667, 0.726645560000000, 0.172535540000000 ] mass: 132.905452 reduced_to: 139born_effective_charge:- # 1 (Se) - [ -0.850844880000000, -0.111226950000000, -0.008034670000000 ] - [ 0.239448940000000, -1.159259920000000, 0.049858450000000 ] - [ 0.346829540000000, -0.299408370000000, -0.507165360000000 ]- # 2 (Se) - [ -0.850844880000000, 0.111226950000000, 0.008034670000000 ] - [ -0.239448940000000, -1.159259920000000, 0.049858450000000 ] - [ -0.346829540000000, -0.299408370000000, -0.507165360000000 ]- # 3 (Se) - [ -0.850844880000000, 0.111226950000000, -0.008034670000000 ] - [ -0.239448940000000, -1.159259920000000, -0.049858450000000 ] - [ 0.346829540000000, 0.299408370000000, -0.507165360000000 ]- # 4 (Se) - [ -0.850844880000000, -0.111226950000000, 0.008034670000000 ] - [ 0.239448940000000, -1.159259920000000, -0.049858450000000 ] - [ -0.346829540000000, 0.299408370000000, -0.507165360000000 ]- # 5 (Se) - [ -0.773285300000000, -0.618051290000000, 0.239927450000000 ] - [ -0.947726680000000, -0.382149480000000, -0.373131420000000 ] - [ -0.087268020000000, -0.231734050000000, -0.639802160000000 ]- # 6 (Se) - [ -0.773285300000000, 0.618051290000000, -0.239927450000000 ] - [ 0.947726680000000, -0.382149480000000, -0.373131420000000 ] - [ 0.087268020000000, -0.231734050000000, -0.639802160000000 ]- # 7 (Se) - [ -0.773285300000000, 0.618051290000000, 0.239927450000000 ] - [ 0.947726680000000, -0.382149480000000, 0.373131420000000 ] - [ -0.087268020000000, 0.231734050000000, -0.639802160000000 ]- # 8 (Se) - [ -0.773285300000000, -0.618051290000000, -0.239927450000000 ] - [ -0.947726680000000, -0.382149480000000, 0.373131420000000 ] - [ 0.087268020000000, 0.231734050000000, -0.639802160000000 ]- # 9 (Se) - [ -1.648231840000000, -0.572815310000000, -0.319165180000000 ] - [ -1.082631060000000, -1.669323940000000, 0.059222120000000 ] - [ 0.138964060000000, 0.164238650000000, -1.207420360000000 ]- # 10 (Se) - [ -1.648231840000000, 0.572815310000000, 0.319165180000000 ] - [ 1.082631060000000, -1.669323940000000, 0.059222120000000 ] - [ -0.138964060000000, 0.164238650000000, -1.207420360000000 ]- # 11 (Se) - [ -1.648231840000000, 0.572815310000000, -0.319165180000000 ] - [ 1.082631060000000, -1.669323940000000, -0.059222120000000 ] - [ 0.138964060000000, -0.164238650000000, -1.207420360000000 ]- # 12 (Se) - [ -1.648231840000000, -0.572815310000000, 0.319165180000000 ] - [ -1.082631060000000, -1.669323940000000, -0.059222120000000 ] - [ -0.138964060000000, -0.164238650000000, -1.207420360000000 ]- # 13 (Se) - [ 1.606656790000000, 0.788101840000000, 0.641262260000000 ] - [ 1.245695830000000, 1.236441750000000, -1.268239200000000 ] - [ 0.166971070000000, -0.966151510000000, 0.232015310000000 ]- # 14 (Se) - [ 1.606656790000000, -0.788101840000000, -0.641262260000000 ] - [ -1.245695830000000, 1.236441750000000, -1.268239200000000 ] - [ -0.166971070000000, -0.966151510000000, 0.232015310000000 ]- # 15 (Se) - [ 1.606656790000000, -0.788101840000000, 0.641262260000000 ] - [ -1.245695830000000, 1.236441750000000, 1.268239200000000 ] - [ 0.166971070000000, 0.966151510000000, 0.232015310000000 ]- # 16 (Se) - [ 1.606656790000000, 0.788101840000000, -0.641262260000000 ] - [ 1.245695830000000, 1.236441750000000, 1.268239200000000 ] - [ -0.166971070000000, 0.966151510000000, 0.232015310000000 ]- # 17 (Ag) - [ 0.330302690000000, -0.585417320000000, -0.008438000000000 ] - [ -0.263463360000000, 0.518715750000000, -0.409100310000000 ] - [ 0.116709850000000, -0.092424810000000, 0.418461450000000 ]- # 18 (Ag) - [ 0.330302690000000, 0.585417320000000, 0.008438000000000 ] - [ 0.263463360000000, 0.518715750000000, -0.409100310000000 ] - [ -0.116709850000000, -0.092424810000000, 0.418461450000000 ]- # 19 (Ag) - [ 0.330302690000000, 0.585417320000000, -0.008438000000000 ] - [ 0.263463360000000, 0.518715750000000, 0.409100310000000 ] - [ 0.116709850000000, 0.092424810000000, 0.418461450000000 ]- # 20 (Ag) - [ 0.330302690000000, -0.585417320000000, 0.008438000000000 ] - [ -0.263463360000000, 0.518715750000000, 0.409100310000000 ] - [ -0.116709850000000, 0.092424810000000, 0.418461450000000 ]- # 21 (Cs) - [ 1.335402540000000, 0.086907870000000, -0.172735750000000 ] - [ 0.072802150000000, 1.455575830000000, -0.109666210000000 ] - [ -0.038172560000000, 0.153198070000000, 1.703911120000000 ]- # 22 (Cs) - [ 1.335402540000000, -0.086907870000000, 0.172735750000000 ] - [ -0.072802150000000, 1.455575830000000, -0.109666210000000 ] - [ 0.038172560000000, 0.153198070000000, 1.703911120000000 ]- # 23 (Cs) - [ 1.335402540000000, -0.086907870000000, -0.172735750000000 ] - [ -0.072802150000000, 1.455575830000000, 0.109666210000000 ] - [ -0.038172560000000, -0.153198070000000, 1.703911120000000 ]- # 24 (Cs) - [ 1.335402540000000, 0.086907870000000, 0.172735750000000 ] - [ 0.072802150000000, 1.455575830000000, 0.109666210000000 ] - [ 0.038172560000000, -0.153198070000000, 1.703911120000000 ]dielectric_constant: - [ 10.520102220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.124097700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.165891660000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0775450800000000, 0.0314251500000000, -0.0073715600000000 ] - [ -0.0056043800000000, 0.0190505100000000, 0.0039386800000000 ] - [ -0.0056077600000000, 0.0195510100000000, 0.0039882500000000 ] - [ -0.0055596000000000, 0.0190519600000000, 0.0040245200000000 ] - [ -0.0054951700000000, 0.0191103800000000, 0.0040364300000000 ] - [ -0.0055004400000000, 0.0191143000000000, 0.0040346700000000 ] - [ -0.0037508300000000, -0.0187557100000000, -0.0004122800000000 ] - [ -0.0037271300000000, -0.0199829700000000, -0.0051935700000000 ] - 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