# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/96773a3c-b16f-4d86-8d72-93ea4c357b09/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 CsAlF4 / P-62m (189) / materials id 554899](https://mdr.nims.go.jp/datasets/7fc60daa-6e9e-4a16-8fcd-a3aaf3ef16bf) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.420670149999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.710335070000000, 8.158539670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.717690030000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.431040130000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.431040130000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.568959870000000, 0.568959870000000, 0.000000000000000 ] mass: 132.905452 - symbol: Al # 4 coordinates: [ 0.219198800000000, 0.219198800000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.780801200000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.780801200000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: F # 7 coordinates: [ 0.211061210000000, 0.211061210000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.788938790000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.266339330000000, 0.425455930000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.156192720000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.843807280000000, 0.843807280000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.733660670000000, 0.159116600000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.159116600000000, 0.733660670000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.574544070000000, 0.840883400000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.788938790000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.840883400000000, 0.574544070000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.425455930000000, 0.266339330000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.156192720000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.106149560920568, 0.061285477511106, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122570955152321, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.268984232663421 ] # c*unit_cell: lattice: - [ 9.420670149999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.710335070000000, 8.158539670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.717690030000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.431040130000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.431040130000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.568959870000000, 0.568959870000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.219198800000000, 0.219198800000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.780801200000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.780801200000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.211061210000000, 0.211061210000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.788938790000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.266339330000000, 0.425455930000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.156192720000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.843807280000000, 0.843807280000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.733660670000000, 0.159116600000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.159116600000000, 0.733660670000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.574544070000000, 0.840883400000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.788938790000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.840883400000000, 0.574544070000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.425455930000000, 0.266339330000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.156192720000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18supercell: lattice: - [ 9.420670149999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.710335070000000, 8.158539670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.153070090000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.431040130000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.431040130000000, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.431040130000000, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.431040130000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.431040130000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.431040130000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 7 coordinates: [ 0.568959870000000, 0.568959870000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.568959870000000, 0.568959870000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.568959870000000, 0.568959870000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 7 - symbol: Al # 10 coordinates: [ 0.219198800000000, 0.219198800000000, 0.166666666666667 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.219198800000000, 0.219198800000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 12 coordinates: [ 0.219198800000000, 0.219198800000000, 0.833333333333333 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.780801200000000, 0.166666666666667 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.780801200000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.780801200000000, 0.833333333333333 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.780801200000000, 0.000000000000000, 0.166666666666667 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.780801200000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 18 coordinates: [ 0.780801200000000, 0.000000000000000, 0.833333333333333 ] mass: 26.981539 reduced_to: 16 - symbol: F # 19 coordinates: [ 0.211061210000000, 0.211061210000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.211061210000000, 0.211061210000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.211061210000000, 0.211061210000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 19 - symbol: F # 22 coordinates: [ 0.788938790000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.788938790000000, 0.000000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 22 - symbol: F # 24 coordinates: [ 0.788938790000000, 0.000000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 22 - symbol: F # 25 coordinates: [ 0.266339330000000, 0.425455930000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.266339330000000, 0.425455930000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.266339330000000, 0.425455930000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.156192720000000, 0.000000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.156192720000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 30 coordinates: [ 0.156192720000000, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 31 coordinates: [ 0.843807280000000, 0.843807280000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.843807280000000, 0.843807280000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.843807280000000, 0.843807280000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 31 - symbol: F # 34 coordinates: [ 0.733660670000000, 0.159116600000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.733660670000000, 0.159116600000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 36 coordinates: [ 0.733660670000000, 0.159116600000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 34 - symbol: F # 37 coordinates: [ 0.159116600000000, 0.733660670000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.159116600000000, 0.733660670000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.159116600000000, 0.733660670000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.574544070000000, 0.840883400000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.574544070000000, 0.840883400000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 42 coordinates: [ 0.574544070000000, 0.840883400000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 40 - symbol: F # 43 coordinates: [ 0.000000000000000, 0.788938790000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.000000000000000, 0.788938790000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.000000000000000, 0.788938790000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 43 - symbol: F # 46 coordinates: [ 0.840883400000000, 0.574544070000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.840883400000000, 0.574544070000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 48 coordinates: [ 0.840883400000000, 0.574544070000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 46 - symbol: F # 49 coordinates: [ 0.425455930000000, 0.266339330000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.425455930000000, 0.266339330000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.425455930000000, 0.266339330000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.000000000000000, 0.156192720000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.000000000000000, 0.156192720000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 54 coordinates: [ 0.000000000000000, 0.156192720000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 52born_effective_charge:- # 1 (Cs) - [ 1.503874390000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.211438000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.333634780000000 ]- # 2 (Cs) - [ 1.284547097500000, -0.126628671491017, 0.000000000000000 ] - [ -0.126628671239996, 1.430765292500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.333634780000000 ]- # 3 (Cs) - [ 1.284547097500000, 0.126628671222186, 0.000000000000000 ] - [ 0.126628671508828, 1.430765292500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.333634780000000 ]- # 4 (Al) - [ 2.801882880000000, 0.007509550000000, 0.000000000000000 ] - [ 0.007509550000000, 2.810554170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.996184410000000 ]- # 5 (Al) - [ 2.801882886429011, -0.007509553710735, 0.000000000000000 ] - [ -0.007509553712847, 2.810554163570989, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.996184410000000 ]- # 6 (Al) - [ 2.814889808570989, 0.000000003720290, 0.000000000000000 ] - [ 0.000000003703292, 2.797547241429010, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.996184410000000 ]- # 7 (F) - [ -0.767589390000000, 0.011782840000000, 0.000000000000000 ] - [ 0.011782840000000, -0.753983740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.655425200000000 ]- # 8 (F) - [ -0.747180913731273, -0.000000000719164, 0.000000000000000 ] - [ -0.000000000745836, -0.774392216268727, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.655425200000000 ]- # 9 (F) - [ -1.121736550000000, -0.010955190000000, 0.000000000000000 ] - [ 0.013606510000000, -1.068477110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.958019810000000 ]- # 10 (F) - [ -0.884137640000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.541611340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.758354370000000 ]- # 11 (F) - [ -1.377242915000000, 0.284694462937851, 0.000000000000000 ] - [ 0.284694463582298, -1.048506065000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.758354370000000 ]- # 12 (F) - [ -1.080643914787659, -0.010118334034146, 0.000000000000000 ] - [ -0.034680034022197, -1.109569745212341, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.958019810000000 ]- # 13 (F) - [ -1.082940025247322, -0.036005693982315, 0.000000000000000 ] - [ -0.011443994033391, -1.107273634752677, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.958019810000000 ]- # 14 (F) - [ -1.080643914775256, 0.010118334034146, 0.000000000000000 ] - [ 0.034680033986742, -1.109569745224743, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.958019810000000 ]- # 15 (F) - [ -0.767589391268727, -0.011782839265843, 0.000000000000000 ] - [ -0.011782839269157, -0.753983738731273, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.655425200000000 ]- # 16 (F) - [ -1.121736549986572, 0.010955190000000, 0.000000000000000 ] - [ -0.013606509934719, -1.068477110013428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.958019810000000 ]- # 17 (F) - [ -1.082940025203190, 0.036005693982315, 0.000000000000000 ] - [ 0.011443994003565, -1.107273634796810, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.958019810000000 ]- # 18 (F) - [ -1.377242915000000, -0.284694463542255, 0.000000000000000 ] - 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