# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3c05ddf-cdbd-43db-8035-869495ad1e8c/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 AgBF4 / Pnma (62) / materials id 12021](https://mdr.nims.go.jp/datasets/9cf5df6a-e5e0-4afe-b55a-565c07504da3) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.948988540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.278381000000000, 0.000000000000000 ] # b - 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symbol: F # 75 coordinates: [ 0.426363050000000, 0.265767825000000, 0.653114460000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.426363050000000, 0.765767825000000, 0.653114460000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.573636950000000, 0.015767825000000, 0.346885540000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.573636950000000, 0.515767825000000, 0.346885540000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.573636950000000, 0.015767825000000, 0.846885540000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.573636950000000, 0.515767825000000, 0.846885540000000 ] mass: 18.998403 reduced_to: 77 - symbol: Ag # 81 coordinates: [ 0.180501820000000, 0.125000000000000, 0.085176715000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.180501820000000, 0.625000000000000, 0.085176715000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.180501820000000, 0.125000000000000, 0.585176715000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 84 coordinates: [ 0.180501820000000, 0.625000000000000, 0.585176715000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 85 coordinates: [ 0.819498180000000, 0.375000000000000, 0.414823285000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 86 coordinates: [ 0.819498180000000, 0.875000000000000, 0.414823285000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 87 coordinates: [ 0.819498180000000, 0.375000000000000, 0.914823285000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 88 coordinates: [ 0.819498180000000, 0.875000000000000, 0.914823285000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 89 coordinates: [ 0.319498180000000, 0.375000000000000, 0.335176715000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 90 coordinates: [ 0.319498180000000, 0.875000000000000, 0.335176715000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 91 coordinates: [ 0.319498180000000, 0.375000000000000, 0.835176715000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 92 coordinates: [ 0.319498180000000, 0.875000000000000, 0.835176715000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 93 coordinates: [ 0.680501820000000, 0.125000000000000, 0.164823285000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 94 coordinates: [ 0.680501820000000, 0.625000000000000, 0.164823285000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 95 coordinates: [ 0.680501820000000, 0.125000000000000, 0.664823285000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 96 coordinates: [ 0.680501820000000, 0.625000000000000, 0.664823285000000 ] mass: 107.868200 reduced_to: 93born_effective_charge:- # 1 (B) - [ 2.335881390000000, 0.000000000000000, -0.034865460000000 ] - [ 0.000000000000000, 2.489477470000000, 0.000000000000000 ] - [ 0.008670900000000, 0.000000000000000, 2.342591750000000 ]- # 2 (B) - [ 2.335881390000000, 0.000000000000000, -0.034865460000000 ] - [ 0.000000000000000, 2.489477470000000, 0.000000000000000 ] - [ 0.008670900000000, 0.000000000000000, 2.342591750000000 ]- # 3 (B) - [ 2.335881390000000, 0.000000000000000, 0.034865460000000 ] - [ 0.000000000000000, 2.489477470000000, 0.000000000000000 ] - [ -0.008670900000000, 0.000000000000000, 2.342591750000000 ]- # 4 (B) - [ 2.335881390000000, 0.000000000000000, 0.034865460000000 ] - [ 0.000000000000000, 2.489477470000000, 0.000000000000000 ] - [ -0.008670900000000, 0.000000000000000, 2.342591750000000 ]- # 5 (F) - [ -1.268781250000000, 0.000000000000000, -0.399841940000000 ] - [ 0.000000000000000, -0.644297670000000, 0.000000000000000 ] - [ -0.407949940000000, 0.000000000000000, -0.862993760000000 ]- # 6 (F) - [ -1.268781250000000, 0.000000000000000, -0.399841940000000 ] - [ 0.000000000000000, -0.644297670000000, 0.000000000000000 ] - [ -0.407949940000000, 0.000000000000000, -0.862993760000000 ]- # 7 (F) - [ -1.268781250000000, 0.000000000000000, 0.399841940000000 ] - [ 0.000000000000000, -0.644297670000000, 0.000000000000000 ] - [ 0.407949940000000, 0.000000000000000, -0.862993760000000 ]- # 8 (F) - [ -1.268781250000000, 0.000000000000000, 0.399841940000000 ] - [ 0.000000000000000, -0.644297670000000, 0.000000000000000 ] - [ 0.407949940000000, 0.000000000000000, -0.862993760000000 ]- # 9 (F) - 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