# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e66a9fe-055a-4989-ab9b-b39bf2450a8e/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 Na2TiF6 / P-3m1 (164) / materials id 18075](https://mdr.nims.go.jp/datasets/673d7ca6-5015-4671-90cc-58e8ab665e84) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.571562309999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.785781150000000, 8.289216110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.606659519999999 ] # c points: - symbol: F # 1 coordinates: [ 0.572913960000000, 0.427086040000000, 0.729917190000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.572913960000000, 0.145827920000000, 0.729917190000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.854172080000000, 0.427086040000000, 0.729917190000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.145827920000000, 0.572913960000000, 0.270082810000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.427086040000000, 0.854172080000000, 0.270082810000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.427086040000000, 0.572913960000000, 0.270082810000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.759932970000000, 0.240067030000000, 0.265360210000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.759932970000000, 0.519865940000000, 0.265360210000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.480134060000000, 0.240067030000000, 0.265360210000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.095685670000000, 0.904314330000000, 0.218982950000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.095685670000000, 0.191371360000000, 0.218982950000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.808628640000000, 0.904314330000000, 0.218982950000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.191371360000000, 0.095685670000000, 0.781017050000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.904314330000000, 0.808628640000000, 0.781017050000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.904314330000000, 0.095685670000000, 0.781017050000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.240067030000000, 0.759932970000000, 0.734639790000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.240067030000000, 0.480134060000000, 0.734639790000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.519865940000000, 0.759932970000000, 0.734639790000000 ] mass: 18.998403 - symbol: Na # 19 coordinates: [ 0.342152040000000, 0.342152040000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.657847960000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.657847960000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.657847960000000, 0.657847960000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.342152040000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.342152040000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Ti # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.497399700000000 ] mass: 47.867000 - symbol: Ti # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.502600300000000 ] mass: 47.867000 - symbol: Ti # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.104476152127771, 0.060319334523614, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.120638669173266, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.217077037202003 ] # c*unit_cell: lattice: - [ 9.571562309999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.785781150000000, 8.289216110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.606659520000000 ] # c points: - symbol: F # 1 coordinates: [ 0.572913960000000, 0.427086040000000, 0.729917190000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.572913960000000, 0.145827920000000, 0.729917190000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.854172080000000, 0.427086040000000, 0.729917190000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.145827920000000, 0.572913960000000, 0.270082810000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.427086040000000, 0.854172080000000, 0.270082810000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.427086040000000, 0.572913960000000, 0.270082810000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.759932970000000, 0.240067030000000, 0.265360210000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.759932970000000, 0.519865940000000, 0.265360210000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.480134060000000, 0.240067030000000, 0.265360210000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.095685670000000, 0.904314330000000, 0.218982950000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.095685670000000, 0.191371360000000, 0.218982950000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.808628640000000, 0.904314330000000, 0.218982950000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.191371360000000, 0.095685670000000, 0.781017050000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.904314330000000, 0.808628640000000, 0.781017050000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.904314330000000, 0.095685670000000, 0.781017050000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.240067030000000, 0.759932970000000, 0.734639790000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.240067030000000, 0.480134060000000, 0.734639790000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.519865940000000, 0.759932970000000, 0.734639790000000 ] mass: 18.998403 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.342152040000000, 0.342152040000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.657847960000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.657847960000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.657847960000000, 0.657847960000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.342152040000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.342152040000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 24 - symbol: Ti # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.497399700000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.502600300000000 ] mass: 47.867000 reduced_to: 26 - symbol: Ti # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 27supercell: lattice: - [ 9.571562309999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.785781150000000, 8.289216110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.819978559999999 ] # c points: - symbol: F # 1 coordinates: [ 0.572913960000000, 0.427086040000000, 0.243305730000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.572913960000000, 0.427086040000000, 0.576639063333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.572913960000000, 0.427086040000000, 0.909972396666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.572913960000000, 0.145827920000000, 0.243305730000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.572913960000000, 0.145827920000000, 0.576639063333333 ] mass: 18.998403 reduced_to: 4 - symbol: F # 6 coordinates: [ 0.572913960000000, 0.145827920000000, 0.909972396666667 ] mass: 18.998403 reduced_to: 4 - symbol: F # 7 coordinates: [ 0.854172080000000, 0.427086040000000, 0.243305730000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.854172080000000, 0.427086040000000, 0.576639063333333 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.854172080000000, 0.427086040000000, 0.909972396666667 ] mass: 18.998403 reduced_to: 7 - symbol: F # 10 coordinates: [ 0.145827920000000, 0.572913960000000, 0.090027603333333 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.145827920000000, 0.572913960000000, 0.423360936666667 ] mass: 18.998403 reduced_to: 10 - symbol: F # 12 coordinates: [ 0.145827920000000, 0.572913960000000, 0.756694270000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 13 coordinates: [ 0.427086040000000, 0.854172080000000, 0.090027603333333 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.427086040000000, 0.854172080000000, 0.423360936666667 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.427086040000000, 0.854172080000000, 0.756694270000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.427086040000000, 0.572913960000000, 0.090027603333333 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.427086040000000, 0.572913960000000, 0.423360936666667 ] mass: 18.998403 reduced_to: 16 - symbol: F # 18 coordinates: [ 0.427086040000000, 0.572913960000000, 0.756694270000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 19 coordinates: [ 0.759932970000000, 0.240067030000000, 0.088453403333333 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.759932970000000, 0.240067030000000, 0.421786736666667 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.759932970000000, 0.240067030000000, 0.755120070000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 22 coordinates: [ 0.759932970000000, 0.519865940000000, 0.088453403333333 ] mass: 18.998403 reduced_to: 22 - 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symbol: F # 32 coordinates: [ 0.095685670000000, 0.191371360000000, 0.406327650000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.095685670000000, 0.191371360000000, 0.739660983333333 ] mass: 18.998403 reduced_to: 31 - symbol: F # 34 coordinates: [ 0.808628640000000, 0.904314330000000, 0.072994316666667 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.808628640000000, 0.904314330000000, 0.406327650000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 36 coordinates: [ 0.808628640000000, 0.904314330000000, 0.739660983333333 ] mass: 18.998403 reduced_to: 34 - symbol: F # 37 coordinates: [ 0.191371360000000, 0.095685670000000, 0.260339016666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.191371360000000, 0.095685670000000, 0.593672350000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.191371360000000, 0.095685670000000, 0.927005683333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.904314330000000, 0.808628640000000, 0.260339016666667 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.904314330000000, 0.808628640000000, 0.593672350000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 42 coordinates: [ 0.904314330000000, 0.808628640000000, 0.927005683333333 ] mass: 18.998403 reduced_to: 40 - symbol: F # 43 coordinates: [ 0.904314330000000, 0.095685670000000, 0.260339016666667 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.904314330000000, 0.095685670000000, 0.593672350000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.904314330000000, 0.095685670000000, 0.927005683333333 ] mass: 18.998403 reduced_to: 43 - symbol: F # 46 coordinates: [ 0.240067030000000, 0.759932970000000, 0.244879930000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.240067030000000, 0.759932970000000, 0.578213263333333 ] mass: 18.998403 reduced_to: 46 - symbol: F # 48 coordinates: [ 0.240067030000000, 0.759932970000000, 0.911546596666667 ] mass: 18.998403 reduced_to: 46 - symbol: F # 49 coordinates: [ 0.240067030000000, 0.480134060000000, 0.244879930000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.240067030000000, 0.480134060000000, 0.578213263333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.240067030000000, 0.480134060000000, 0.911546596666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.519865940000000, 0.759932970000000, 0.244879930000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.519865940000000, 0.759932970000000, 0.578213263333333 ] mass: 18.998403 reduced_to: 52 - symbol: F # 54 coordinates: [ 0.519865940000000, 0.759932970000000, 0.911546596666667 ] mass: 18.998403 reduced_to: 52 - symbol: Na # 55 coordinates: [ 0.342152040000000, 0.342152040000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.342152040000000, 0.342152040000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.342152040000000, 0.342152040000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.000000000000000, 0.657847960000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 58 - symbol: Na # 59 coordinates: [ 0.000000000000000, 0.657847960000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 58 - symbol: Na # 60 coordinates: [ 0.000000000000000, 0.657847960000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 58 - symbol: Na # 61 coordinates: [ 0.657847960000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.657847960000000, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.657847960000000, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.657847960000000, 0.657847960000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 64 - symbol: Na # 65 coordinates: [ 0.657847960000000, 0.657847960000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 64 - symbol: Na # 66 coordinates: [ 0.657847960000000, 0.657847960000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 64 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.342152040000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 67 - symbol: Na # 68 coordinates: [ 0.000000000000000, 0.342152040000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 67 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.342152040000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 67 - symbol: Na # 70 coordinates: [ 0.342152040000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 70 - symbol: Na # 71 coordinates: [ 0.342152040000000, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 70 - symbol: Na # 72 coordinates: [ 0.342152040000000, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 70 - symbol: Ti # 73 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165799900000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 74 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499133233333333 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 75 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832466566666667 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 76 coordinates: [ 0.333333330000000, 0.666666670000000, 0.167533433333333 ] mass: 47.867000 reduced_to: 76 - symbol: Ti # 77 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500866766666667 ] mass: 47.867000 reduced_to: 76 - symbol: Ti # 78 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834200100000000 ] mass: 47.867000 reduced_to: 76 - symbol: Ti # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 80 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 79born_effective_charge:- # 1 (F) - [ -1.303531350000000, 0.392814520000000, 0.529939660000000 ] - [ 0.392814520000000, -0.849948220000000, -0.305960810000000 ] - [ 0.581632830000000, -0.335805870000000, -1.136382850000000 ]- # 2 (F) - [ -0.623156649204610, -0.000000002728690, 0.000000003606083 ] - [ -0.000000003963250, -1.530322920795391, 0.611921613114770 ] - [ -0.000000000383068, 0.671611741365167, -1.136382850000000 ]- # 3 (F) - [ -1.303531355795391, -0.392814516240264, -0.529939663606083 ] - [ -0.392814517067795, -0.849948214204610, -0.305960803114770 ] - [ -0.581632829616932, -0.335805871365167, -1.136382850000000 ]- # 4 (F) - [ -1.303531355795391, -0.392814516240264, -0.529939663606083 ] - [ -0.392814517067795, -0.849948214204610, -0.305960803114770 ] - [ -0.581632829616932, -0.335805871365167, -1.136382850000000 ]- # 5 (F) - [ -0.623156649204610, -0.000000002728690, 0.000000003606083 ] - [ -0.000000003963250, -1.530322920795391, 0.611921613114770 ] - [ -0.000000000383068, 0.671611741365167, -1.136382850000000 ]- # 6 (F) - [ -1.303531350000000, 0.392814520000000, 0.529939660000000 ] - [ 0.392814520000000, -0.849948220000000, -0.305960810000000 ] - [ 0.581632830000000, -0.335805870000000, -1.136382850000000 ]- # 7 (F) - [ -1.282185310000000, 0.375569010000000, 0.537073630000000 ] - [ 0.375569010000000, -0.848515570000000, -0.310079600000000 ] - [ 0.588716730000000, -0.339895760000000, -1.122809020000000 ]- # 8 (F) - 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