# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a69fdda-dece-4417-bc88-5bc50d893d1a/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 KTeOF3 / P4_2/n (86) / materials id 559932](https://mdr.nims.go.jp/datasets/845883a8-13fc-4d31-bfd0-b6966c32634e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4_2/n"  number: 86  Hall_symbol: "P 4n -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.147603200000001,    -0.000000080000000,     0.000000000000000 ] # a  - [     0.000000080000000,    10.147603200000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.904159180000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Te # 9    coordinates: [  0.867907120000000,  0.654829710000000,  0.212203340000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.654829710000000,  0.132092880000000,  0.787796660000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.632092880000000,  0.845170290000000,  0.287796660000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.845170290000000,  0.367907120000000,  0.712203340000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.345170290000000,  0.867907120000000,  0.787796660000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.154829710000000,  0.632092880000000,  0.712203340000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.132092880000000,  0.345170290000000,  0.212203340000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.367907120000000,  0.154829710000000,  0.287796660000000 ]    mass: 127.600000  - symbol: O  # 17    coordinates: [  0.721426900000000,  0.254131020000000,  0.597558570000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.778573100000000,  0.245868980000000,  0.902441430000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.254131020000000,  0.278573100000000,  0.402441430000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.754131020000000,  0.778573100000000,  0.097558570000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.221426900000000,  0.754131020000000,  0.902441430000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.245868980000000,  0.221426900000000,  0.097558570000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.278573100000000,  0.745868980000000,  0.597558570000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.745868980000000,  0.721426900000000,  0.402441430000000 ]    mass: 15.999400  - symbol: F  # 25    coordinates: [  0.737694500000000,  0.513118630000000,  0.146871590000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.184327070000000,  0.993972080000000,  0.761660860000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.762305500000000,  0.986881370000000,  0.353128410000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.006027920000000,  0.184327070000000,  0.238339140000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.013118630000000,  0.762305500000000,  0.646871590000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.262305500000000,  0.486881370000000,  0.146871590000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.493972080000000,  0.315672930000000,  0.261660860000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.315672930000000,  0.506027920000000,  0.738339140000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.639413580000000,  0.060905940000000,  0.027595880000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.815672930000000,  0.006027920000000,  0.761660860000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.360586420000000,  0.939094060000000,  0.027595880000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.939094060000000,  0.639413580000000,  0.972404120000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.139413580000000,  0.560905940000000,  0.472404120000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.439094060000000,  0.139413580000000,  0.527595880000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.560905940000000,  0.860586420000000,  0.527595880000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.986881370000000,  0.237694500000000,  0.646871590000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.860586420000000,  0.439094060000000,  0.472404120000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.060905940000000,  0.360586420000000,  0.972404120000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.506027920000000,  0.684327070000000,  0.261660860000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.513118630000000,  0.262305500000000,  0.853128410000000 ]    mass: 18.998403  - symbol: F  # 45    coordinates: [  0.486881370000000,  0.737694500000000,  0.853128410000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.237694500000000,  0.013118630000000,  0.353128410000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.993972080000000,  0.815672930000000,  0.238339140000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.684327070000000,  0.493972080000000,  0.738339140000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.098545437803481,    -0.000000000776896,     0.000000000000000 ] # a*  - [     0.000000000776896,     0.098545437803481,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.126515670702877 ] # c*unit_cell:  lattice:  - [    10.147603200000001,    -0.000000080000000,     0.000000000000000 ] # a  - [     0.000000080000000,    10.147603200000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.904159180000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.867907120000000,  0.654829710000000,  0.212203340000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.654829710000000,  0.132092880000000,  0.787796660000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.632092880000000,  0.845170290000000,  0.287796660000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.845170290000000,  0.367907120000000,  0.712203340000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.345170290000000,  0.867907120000000,  0.787796660000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.154829710000000,  0.632092880000000,  0.712203340000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.132092880000000,  0.345170290000000,  0.212203340000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.367907120000000,  0.154829710000000,  0.287796660000000 ]    mass: 127.600000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.721426900000000,  0.254131020000000,  0.597558570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.778573100000000,  0.245868980000000,  0.902441430000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.254131020000000,  0.278573100000000,  0.402441430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.754131020000000,  0.778573100000000,  0.097558570000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.221426900000000,  0.754131020000000,  0.902441430000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.245868980000000,  0.221426900000000,  0.097558570000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.278573100000000,  0.745868980000000,  0.597558570000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.745868980000000,  0.721426900000000,  0.402441430000000 ]    mass: 15.999400    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.737694500000000,  0.513118630000000,  0.146871590000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.184327070000000,  0.993972080000000,  0.761660860000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.762305500000000,  0.986881370000000,  0.353128410000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.006027920000000,  0.184327070000000,  0.238339140000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.013118630000000,  0.762305500000000,  0.646871590000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.262305500000000,  0.486881370000000,  0.146871590000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.493972080000000,  0.315672930000000,  0.261660860000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.315672930000000,  0.506027920000000,  0.738339140000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.639413580000000,  0.060905940000000,  0.027595880000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.815672930000000,  0.006027920000000,  0.761660860000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.360586420000000,  0.939094060000000,  0.027595880000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.939094060000000,  0.639413580000000,  0.972404120000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.139413580000000,  0.560905940000000,  0.472404120000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.439094060000000,  0.139413580000000,  0.527595880000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.560905940000000,  0.860586420000000,  0.527595880000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.986881370000000,  0.237694500000000,  0.646871590000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.860586420000000,  0.439094060000000,  0.472404120000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.060905940000000,  0.360586420000000,  0.972404120000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.506027920000000,  0.684327070000000,  0.261660860000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.513118630000000,  0.262305500000000,  0.853128410000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.486881370000000,  0.737694500000000,  0.853128410000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.237694500000000,  0.013118630000000,  0.353128410000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.993972080000000,  0.815672930000000,  0.238339140000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.684327070000000,  0.493972080000000,  0.738339140000000 ]    mass: 18.998403    reduced_to: 48supercell:  lattice:  - [    10.147603200000001,    -0.000000080000000,     0.000000000000000 ] # a  - [     0.000000080000000,    10.147603200000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.808318359999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: Te # 17    coordinates: [  0.867907120000000,  0.654829710000000,  0.106101670000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.867907120000000,  0.654829710000000,  0.606101670000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 19    coordinates: [  0.654829710000000,  0.132092880000000,  0.393898330000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.654829710000000,  0.132092880000000,  0.893898330000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 21    coordinates: [  0.632092880000000,  0.845170290000000,  0.143898330000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.632092880000000,  0.845170290000000,  0.643898330000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 23    coordinates: [  0.845170290000000,  0.367907120000000,  0.356101670000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.845170290000000,  0.367907120000000,  0.856101670000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 25    coordinates: [  0.345170290000000,  0.867907120000000,  0.393898330000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.345170290000000,  0.867907120000000,  0.893898330000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 27    coordinates: [  0.154829710000000,  0.632092880000000,  0.356101670000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.154829710000000,  0.632092880000000,  0.856101670000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 29    coordinates: [  0.132092880000000,  0.345170290000000,  0.106101670000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.132092880000000,  0.345170290000000,  0.606101670000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 31    coordinates: [  0.367907120000000,  0.154829710000000,  0.143898330000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.367907120000000,  0.154829710000000,  0.643898330000000 ]    mass: 127.600000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.721426900000000,  0.254131020000000,  0.298779285000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.721426900000000,  0.254131020000000,  0.798779285000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.778573100000000,  0.245868980000000,  0.451220715000000 ]    mass: 15.999400    reduced_to: 35  - 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