# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49cdadcb-e586-4f34-84d5-7a0a19f907d7/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 KNd2NbO6 / C2/m (12) / materials id 558128](https://mdr.nims.go.jp/datasets/feb9691f-9026-458c-bec6-59465e673525)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.277135520000000,    -2.845506910000000,    -0.002694575000000 ] # a  - [     6.277135520000000,     2.845506910000000,    -0.002694575000000 ] # b  - [    -2.395165540000000,     0.000000000000000,     8.408055740000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.116108680000000,  0.116108680000000,  0.479560950000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.883891320000000,  0.883891320000000,  0.520439050000000 ]    mass: 39.098300  - symbol: Nd # 3    coordinates: [  0.129605800000000,  0.129605800000000,  0.930168300000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.588322520000000,  0.588322520000000,  0.202365370000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.411677480000000,  0.411677480000000,  0.797634630000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.870394200000000,  0.870394200000000,  0.069831700000000 ]    mass: 144.242000  - symbol: Nb # 7    coordinates: [  0.658580650000000,  0.658580650000000,  0.703130190000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.341419350000000,  0.341419350000000,  0.296869810000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.000794980000000,  0.529644040000000,  0.834203600000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.218014700000000,  0.687479920000000,  0.290131090000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.250172570000000,  0.749827430000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.781985300000000,  0.312520080000000,  0.709868910000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.687479920000000,  0.218014700000000,  0.290131090000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.749827430000000,  0.250172570000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.312520080000000,  0.781985300000000,  0.709868910000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.999205020000000,  0.470355960000000,  0.165796400000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.672798200000000,  0.672798200000000,  0.497243710000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.327201800000000,  0.327201800000000,  0.502756290000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.470355960000000,  0.999205020000000,  0.165796400000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.529644040000000,  0.000794980000000,  0.834203600000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.079663908442922,    -0.175715616167666,     0.022693504204124 ] # a*  - [     0.079663908442922,     0.175715616167666,     0.022693504204124 ] # b*  - [     0.000051060645345,     0.000000000000000,     0.118948105201094 ] # c*unit_cell:  lattice:  - [    12.554271040000000,     0.000000000000000,    -0.005389150000000 ] # a  - [     0.000000000000000,     5.691013820000000,     0.000000000000000 ] # b  - [    -2.395165540000000,     0.000000000000000,     8.408055740000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.616108680000000,  0.500000000000000,  0.479560950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.883891320000000,  0.000000000000000,  0.520439050000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.116108680000000,  0.000000000000000,  0.479560950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.383891320000000,  0.500000000000000,  0.520439050000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Nd # 5    coordinates: [  0.629605800000000,  0.500000000000000,  0.930168300000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.588322520000000,  0.000000000000000,  0.202365370000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.911677480000000,  0.500000000000000,  0.797634630000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.870394200000000,  0.000000000000000,  0.069831700000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 9    coordinates: [  0.129605800000000,  0.000000000000000,  0.930168300000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 10    coordinates: [  0.088322520000000,  0.500000000000000,  0.202365370000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 11    coordinates: [  0.411677480000000,  0.000000000000000,  0.797634630000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 12    coordinates: [  0.370394200000000,  0.500000000000000,  0.069831700000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nb # 13    coordinates: [  0.658580650000000,  0.000000000000000,  0.703130190000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.841419350000000,  0.500000000000000,  0.296869810000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.158580650000000,  0.500000000000000,  0.703130190000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 16    coordinates: [  0.341419350000000,  0.000000000000000,  0.296869810000000 ]    mass: 92.906380    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.765219510000000,  0.764424530000000,  0.834203600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.952747310000000,  0.734732610000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.249827430000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.547252690000000,  0.765267390000000,  0.709868910000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.952747310000000,  0.265267390000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.750172570000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.547252690000000,  0.234732610000000,  0.709868910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.734780490000000,  0.735575470000000,  0.165796400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.672798200000000,  0.000000000000000,  0.497243710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.827201800000000,  0.500000000000000,  0.502756290000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.734780490000000,  0.264424530000000,  0.165796400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.765219510000000,  0.235575470000000,  0.834203600000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.265219510000000,  0.264424530000000,  0.834203600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.452747310000000,  0.234732610000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.749827430000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.047252690000000,  0.265267390000000,  0.709868910000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.452747310000000,  0.765267390000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.250172570000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.047252690000000,  0.734732610000000,  0.709868910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.234780490000000,  0.235575470000000,  0.165796400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.172798200000000,  0.500000000000000,  0.497243710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.327201800000000,  0.000000000000000,  0.502756290000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.234780490000000,  0.764424530000000,  0.165796400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.265219510000000,  0.735575470000000,  0.834203600000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [    12.554271040000000,     0.000000000000000,    -0.005389150000000 ] # a  - [     0.000000000000000,    11.382027640000000,     0.000000000000000 ] # b  - [    -2.395165540000000,     0.000000000000000,     8.408055740000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.616108680000000,  0.250000000000000,  0.479560950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.616108680000000,  0.750000000000000,  0.479560950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.883891320000000,  0.000000000000000,  0.520439050000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.883891320000000,  0.500000000000000,  0.520439050000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.116108680000000,  0.000000000000000,  0.479560950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.116108680000000,  0.500000000000000,  0.479560950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.383891320000000,  0.250000000000000,  0.520439050000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.383891320000000,  0.750000000000000,  0.520439050000000 ]    mass: 39.098300    reduced_to: 3  - symbol: Nd # 9    coordinates: [  0.629605800000000,  0.250000000000000,  0.930168300000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.629605800000000,  0.750000000000000,  0.930168300000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 11    coordinates: [  0.588322520000000,  0.000000000000000,  0.202365370000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.588322520000000,  0.500000000000000,  0.202365370000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 13    coordinates: [  0.911677480000000,  0.250000000000000,  0.797634630000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.911677480000000,  0.750000000000000,  0.797634630000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 15    coordinates: [  0.870394200000000,  0.000000000000000,  0.069831700000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.870394200000000,  0.500000000000000,  0.069831700000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 17    coordinates: [  0.129605800000000,  0.000000000000000,  0.930168300000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 18    coordinates: [  0.129605800000000,  0.500000000000000,  0.930168300000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 19    coordinates: [  0.088322520000000,  0.250000000000000,  0.202365370000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 20    coordinates: [  0.088322520000000,  0.750000000000000,  0.202365370000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 21    coordinates: [  0.411677480000000,  0.000000000000000,  0.797634630000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 22    coordinates: [  0.411677480000000,  0.500000000000000,  0.797634630000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 23    coordinates: [  0.370394200000000,  0.250000000000000,  0.069831700000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 24    coordinates: [  0.370394200000000,  0.750000000000000,  0.069831700000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nb # 25    coordinates: [  0.658580650000000,  0.000000000000000,  0.703130190000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.658580650000000,  0.500000000000000,  0.703130190000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.841419350000000,  0.250000000000000,  0.296869810000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.841419350000000,  0.750000000000000,  0.296869810000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.158580650000000,  0.250000000000000,  0.703130190000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 30    coordinates: [  0.158580650000000,  0.750000000000000,  0.703130190000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 31    coordinates: [  0.341419350000000,  0.000000000000000,  0.296869810000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 32    coordinates: [  0.341419350000000,  0.500000000000000,  0.296869810000000 ]    mass: 92.906380    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.765219510000000,  0.382212265000000,  0.834203600000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.765219510000000,  0.882212265000000,  0.834203600000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.952747310000000,  0.367366305000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.952747310000000,  0.867366305000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.124913715000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.624913715000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.547252690000000,  0.382633695000000,  0.709868910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.547252690000000,  0.882633695000000,  0.709868910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.952747310000000,  0.132633695000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.952747310000000,  0.632633695000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.375086285000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.875086285000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.547252690000000,  0.117366305000000,  0.709868910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.547252690000000,  0.617366305000000,  0.709868910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.734780490000000,  0.367787735000000,  0.165796400000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.734780490000000,  0.867787735000000,  0.165796400000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.672798200000000,  0.000000000000000,  0.497243710000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.672798200000000,  0.500000000000000,  0.497243710000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.827201800000000,  0.250000000000000,  0.502756290000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.827201800000000,  0.750000000000000,  0.502756290000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.734780490000000,  0.132212265000000,  0.165796400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.734780490000000,  0.632212265000000,  0.165796400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.765219510000000,  0.117787735000000,  0.834203600000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.765219510000000,  0.617787735000000,  0.834203600000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.265219510000000,  0.132212265000000,  0.834203600000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.265219510000000,  0.632212265000000,  0.834203600000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.452747310000000,  0.117366305000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.452747310000000,  0.617366305000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.374913715000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.000000000000000,  0.874913715000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.047252690000000,  0.132633695000000,  0.709868910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.047252690000000,  0.632633695000000,  0.709868910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.452747310000000,  0.382633695000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.452747310000000,  0.882633695000000,  0.290131090000000 ]    mass: 15.999400    reduced_to: 41  - 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