# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3917a2fb-d9d3-4185-b38b-138ff3c43bd7/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 Cs3GeF7 / P4/mbm (127) / materials id 17973](https://mdr.nims.go.jp/datasets/c151760e-3b85-4720-89b6-b53a286c5193) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.329740920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.329740920000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.197174240000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.891558910000000, 0.391558910000000, 0.790605710000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.108441090000000, 0.608441090000000, 0.790605710000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.391558910000000, 0.108441090000000, 0.790605710000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.608441090000000, 0.891558910000000, 0.790605710000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.891558910000000, 0.391558910000000, 0.209394290000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.608441090000000, 0.891558910000000, 0.209394290000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.345762250000000, 0.845762250000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.154237750000000, 0.345762250000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.845762250000000, 0.654237750000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.654237750000000, 0.154237750000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.108441090000000, 0.608441090000000, 0.209394290000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.391558910000000, 0.108441090000000, 0.209394290000000 ] mass: 18.998403 - symbol: Ge # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Cs # 17 coordinates: [ 0.692755730000000, 0.192755730000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.807244270000000, 0.692755730000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.192755730000000, 0.307244270000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.307244270000000, 0.807244270000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.120051753062207, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.120051753062207, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161363867025950 ] # c*unit_cell: lattice: - [ 8.329740920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.329740920000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.197174240000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.891558910000000, 0.391558910000000, 0.790605710000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.108441090000000, 0.608441090000000, 0.790605710000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.391558910000000, 0.108441090000000, 0.790605710000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.608441090000000, 0.891558910000000, 0.790605710000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.891558910000000, 0.391558910000000, 0.209394290000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.608441090000000, 0.891558910000000, 0.209394290000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.345762250000000, 0.845762250000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.154237750000000, 0.345762250000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.845762250000000, 0.654237750000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.654237750000000, 0.154237750000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.108441090000000, 0.608441090000000, 0.209394290000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.391558910000000, 0.108441090000000, 0.209394290000000 ] mass: 18.998403 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.692755730000000, 0.192755730000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.807244270000000, 0.692755730000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.192755730000000, 0.307244270000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.307244270000000, 0.807244270000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 22supercell: lattice: - [ 8.329740920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.329740920000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.394348480000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.891558910000000, 0.391558910000000, 0.395302855000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.891558910000000, 0.391558910000000, 0.895302855000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.108441090000000, 0.608441090000000, 0.395302855000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.108441090000000, 0.608441090000000, 0.895302855000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.391558910000000, 0.108441090000000, 0.395302855000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.391558910000000, 0.108441090000000, 0.895302855000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.608441090000000, 0.891558910000000, 0.395302855000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.608441090000000, 0.891558910000000, 0.895302855000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.891558910000000, 0.391558910000000, 0.104697145000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.891558910000000, 0.391558910000000, 0.604697145000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.608441090000000, 0.891558910000000, 0.104697145000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.608441090000000, 0.891558910000000, 0.604697145000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.345762250000000, 0.845762250000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.345762250000000, 0.845762250000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.154237750000000, 0.345762250000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.154237750000000, 0.345762250000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.845762250000000, 0.654237750000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.845762250000000, 0.654237750000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.654237750000000, 0.154237750000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.654237750000000, 0.154237750000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.108441090000000, 0.608441090000000, 0.104697145000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.108441090000000, 0.608441090000000, 0.604697145000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.391558910000000, 0.108441090000000, 0.104697145000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.391558910000000, 0.108441090000000, 0.604697145000000 ] mass: 18.998403 reduced_to: 27 - symbol: Ge # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.692755730000000, 0.192755730000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.692755730000000, 0.192755730000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.807244270000000, 0.692755730000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.807244270000000, 0.692755730000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 37 coordinates: [ 0.192755730000000, 0.307244270000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.192755730000000, 0.307244270000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.307244270000000, 0.807244270000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.307244270000000, 0.807244270000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 43born_effective_charge:- # 1 (F) - [ -1.319254770000000, 0.022971330000000, 0.000000000000000 ] - [ -0.022971330000000, -1.319254770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.267756370000000 ]- # 2 (F) - [ -1.319254770000000, -0.022971330000000, 0.000000000000000 ] - [ 0.022971330000000, -1.319254770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.267756370000000 ]- # 3 (F) - [ -0.991826060000000, -0.137221210000000, -0.232419870000000 ] - [ -0.137221210000000, -0.991826060000000, -0.232419870000000 ] - [ -0.239022240000000, -0.239022240000000, -1.178719970000000 ]- # 4 (F) - [ -0.991826060000000, -0.137221210000000, 0.232419870000000 ] - [ -0.137221210000000, -0.991826060000000, 0.232419870000000 ] - [ 0.239022240000000, 0.239022240000000, -1.178719970000000 ]- # 5 (F) - [ -0.991826060000000, 0.137221210000000, -0.232419870000000 ] - [ 0.137221210000000, -0.991826060000000, 0.232419870000000 ] - [ -0.239022240000000, 0.239022240000000, -1.178719970000000 ]- # 6 (F) - [ -0.991826060000000, 0.137221210000000, 0.232419870000000 ] - [ 0.137221210000000, -0.991826060000000, -0.232419870000000 ] - [ 0.239022240000000, -0.239022240000000, -1.178719970000000 ]- # 7 (F) - [ -0.991826060000000, -0.137221210000000, 0.232419870000000 ] - [ -0.137221210000000, -0.991826060000000, 0.232419870000000 ] - [ 0.239022240000000, 0.239022240000000, -1.178719970000000 ]- # 8 (F) - [ -0.991826060000000, 0.137221210000000, -0.232419870000000 ] - [ 0.137221210000000, -0.991826060000000, 0.232419870000000 ] - [ -0.239022240000000, 0.239022240000000, -1.178719970000000 ]- # 9 (F) - [ -1.078341730000000, -0.213960630000000, 0.000000000000000 ] - [ -0.213960630000000, -1.078341730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.937271160000000 ]- # 10 (F) - [ -1.078341730000000, 0.213960630000000, 0.000000000000000 ] - [ 0.213960630000000, -1.078341730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.937271160000000 ]- # 11 (F) - [ -1.078341730000000, 0.213960630000000, 0.000000000000000 ] - [ 0.213960630000000, -1.078341730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.937271160000000 ]- # 12 (F) - [ -1.078341730000000, -0.213960630000000, 0.000000000000000 ] - [ -0.213960630000000, -1.078341730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.937271160000000 ]- # 13 (F) - [ -0.991826060000000, -0.137221210000000, -0.232419870000000 ] - [ -0.137221210000000, -0.991826060000000, -0.232419870000000 ] - [ -0.239022240000000, -0.239022240000000, -1.178719970000000 ]- # 14 (F) - 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