# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6439d6b5-1a82-4aa5-9625-b09413ad53ce/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 Rb2Ti(GeO3)3 / P-3c1 (165) / materials id 555252](https://mdr.nims.go.jp/datasets/bf64e9d8-813d-4d3a-927b-efcc62e29593)

## 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: "P-3c1"  number: 165  Hall_symbol: "-P 3 2\"c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.272228960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.136114490000000,    10.628062050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.180023400000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.002012610000000,  0.337384060000000,  0.430357410000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.664628550000000,  0.662615940000000,  0.069642590000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.337384060000000,  0.335371450000000,  0.569642590000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.664628550000000,  0.002012610000000,  0.569642590000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.337384060000000,  0.002012610000000,  0.069642590000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.335371450000000,  0.337384060000000,  0.930357410000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.002012610000000,  0.664628550000000,  0.930357410000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.997987390000000,  0.335371450000000,  0.069642590000000 ]    mass: 85.467800  - symbol: Rb # 9    coordinates: [  0.335371450000000,  0.997987390000000,  0.430357410000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.997987390000000,  0.662615940000000,  0.569642590000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.662615940000000,  0.997987390000000,  0.930357410000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.662615940000000,  0.664628550000000,  0.430357410000000 ]    mass: 85.467800  - symbol: Ti # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.468616590000000 ]    mass: 47.867000  - symbol: Ti # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.531383410000000 ]    mass: 47.867000  - symbol: Ti # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.031383410000000 ]    mass: 47.867000  - symbol: Ti # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.968616590000000 ]    mass: 47.867000  - symbol: Ti # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ge # 19    coordinates: [  0.332434330000000,  0.479735800000000,  0.219914860000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.479735800000000,  0.332434330000000,  0.280085140000000 ]    mass: 72.640000  - symbol: Ge # 21    coordinates: [  0.000000000000000,  0.821586910000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.520264200000000,  0.667565670000000,  0.719914860000000 ]    mass: 72.640000  - symbol: Ge # 23    coordinates: [  0.852698510000000,  0.520264200000000,  0.280085140000000 ]    mass: 72.640000  - symbol: Ge # 24    coordinates: [  0.852698510000000,  0.332434330000000,  0.780085140000000 ]    mass: 72.640000  - symbol: Ge # 25    coordinates: [  0.147301490000000,  0.667565670000000,  0.219914860000000 ]    mass: 72.640000  - symbol: Ge # 26    coordinates: [  0.332434330000000,  0.852698510000000,  0.719914860000000 ]    mass: 72.640000  - symbol: Ge # 27    coordinates: [  0.821586910000000,  0.821586910000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 28    coordinates: [  0.520264200000000,  0.852698510000000,  0.219914860000000 ]    mass: 72.640000  - symbol: Ge # 29    coordinates: [  0.667565670000000,  0.520264200000000,  0.780085140000000 ]    mass: 72.640000  - symbol: Ge # 30    coordinates: [  0.178413090000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 31    coordinates: [  0.479735800000000,  0.147301490000000,  0.780085140000000 ]    mass: 72.640000  - symbol: Ge # 32    coordinates: [  0.000000000000000,  0.178413090000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 33    coordinates: [  0.147301490000000,  0.479735800000000,  0.719914860000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.821586910000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.178413090000000,  0.178413090000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.667565670000000,  0.147301490000000,  0.280085140000000 ]    mass: 72.640000  - symbol: O  # 37    coordinates: [  0.886200020000000,  0.210653010000000,  0.825159310000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.273813720000000,  0.515922330000000,  0.356888680000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.618154130000000,  0.430909960000000,  0.922445210000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.812755820000000,  0.430909960000000,  0.422445210000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.726186280000000,  0.242108620000000,  0.143111320000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.471606200000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.381845870000000,  0.812755820000000,  0.577554790000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.242108620000000,  0.726186280000000,  0.356888680000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.078031830000000,  0.149019000000000,  0.383310060000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.484077670000000,  0.726186280000000,  0.856888680000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.618154130000000,  0.187244180000000,  0.422445210000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.789346990000000,  0.675547020000000,  0.825159310000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.484077670000000,  0.757891380000000,  0.356888680000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.242108620000000,  0.515922330000000,  0.856888680000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.921968170000000,  0.070987200000000,  0.116689940000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.149019000000000,  0.078031830000000,  0.116689940000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.675547020000000,  0.789346990000000,  0.674840690000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.430909960000000,  0.618154130000000,  0.577554790000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.929012800000000,  0.850981000000000,  0.116689940000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.113799980000000,  0.324452980000000,  0.674840690000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.273813720000000,  0.757891380000000,  0.856888680000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.528393800000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.757891380000000,  0.273813720000000,  0.643111320000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.471606200000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.210653010000000,  0.324452980000000,  0.174840690000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.149019000000000,  0.070987200000000,  0.616689940000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.929012800000000,  0.078031830000000,  0.616689940000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.886200020000000,  0.675547020000000,  0.325159310000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.471606200000000,  0.471606200000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.515922330000000,  0.242108620000000,  0.643111320000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.569090040000000,  0.381845870000000,  0.422445210000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.789346990000000,  0.113799980000000,  0.325159310000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.324452980000000,  0.210653010000000,  0.325159310000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.850981000000000,  0.921968170000000,  0.883310060000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.726186280000000,  0.484077670000000,  0.643111320000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.000000000000000,  0.528393800000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.515922330000000,  0.273813720000000,  0.143111320000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.324452980000000,  0.113799980000000,  0.825159310000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.757891380000000,  0.484077670000000,  0.143111320000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.569090040000000,  0.187244180000000,  0.922445210000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.430909960000000,  0.812755820000000,  0.077554790000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.812755820000000,  0.381845870000000,  0.922445210000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.070987200000000,  0.149019000000000,  0.883310060000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.078031830000000,  0.929012800000000,  0.883310060000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.675547020000000,  0.886200020000000,  0.174840690000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.187244180000000,  0.618154130000000,  0.077554790000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.210653010000000,  0.886200020000000,  0.674840690000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.113799980000000,  0.789346990000000,  0.174840690000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.921968170000000,  0.850981000000000,  0.616689940000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.528393800000000,  0.528393800000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.381845870000000,  0.569090040000000,  0.077554790000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.187244180000000,  0.569090040000000,  0.577554790000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.070987200000000,  0.921968170000000,  0.383310060000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.850981000000000,  0.929012800000000,  0.383310060000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.081484790029537,     0.047045265492673,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.094090530832006,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.098231601314394 ] # c*unit_cell:  lattice:  - [    12.272228960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.136114490000000,    10.628062050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.180023400000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.002012610000000,  0.337384060000000,  0.430357410000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.664628550000000,  0.662615940000000,  0.069642590000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.337384060000000,  0.335371450000000,  0.569642590000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.664628550000000,  0.002012610000000,  0.569642590000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.337384060000000,  0.002012610000000,  0.069642590000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.335371450000000,  0.337384060000000,  0.930357410000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.002012610000000,  0.664628550000000,  0.930357410000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.997987390000000,  0.335371450000000,  0.069642590000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.335371450000000,  0.997987390000000,  0.430357410000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.997987390000000,  0.662615940000000,  0.569642590000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.662615940000000,  0.997987390000000,  0.930357410000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.662615940000000,  0.664628550000000,  0.430357410000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Ti # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.468616590000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.531383410000000 ]    mass: 47.867000    reduced_to: 14  - symbol: Ti # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.031383410000000 ]    mass: 47.867000    reduced_to: 15  - symbol: Ti # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.968616590000000 ]    mass: 47.867000    reduced_to: 16  - symbol: Ti # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 18  - symbol: Ge # 19    coordinates: [  0.332434330000000,  0.479735800000000,  0.219914860000000 ]    mass: 72.640000    reduced_to: 19  - symbol: Ge # 20    coordinates: [  0.479735800000000,  0.332434330000000,  0.280085140000000 ]    mass: 72.640000    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.000000000000000,  0.821586910000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.520264200000000,  0.667565670000000,  0.719914860000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 23    coordinates: [  0.852698510000000,  0.520264200000000,  0.280085140000000 ]    mass: 72.640000    reduced_to: 23  - symbol: Ge # 24    coordinates: [  0.852698510000000,  0.332434330000000,  0.780085140000000 ]    mass: 72.640000    reduced_to: 24  - symbol: Ge # 25    coordinates: [  0.147301490000000,  0.667565670000000,  0.219914860000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.332434330000000,  0.852698510000000,  0.719914860000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.821586910000000,  0.821586910000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.520264200000000,  0.852698510000000,  0.219914860000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.667565670000000,  0.520264200000000,  0.780085140000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.178413090000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.479735800000000,  0.147301490000000,  0.780085140000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.000000000000000,  0.178413090000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.147301490000000,  0.479735800000000,  0.719914860000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.821586910000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.178413090000000,  0.178413090000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.667565670000000,  0.147301490000000,  0.280085140000000 ]    mass: 72.640000    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.886200020000000,  0.210653010000000,  0.825159310000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.273813720000000,  0.515922330000000,  0.356888680000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.618154130000000,  0.430909960000000,  0.922445210000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.812755820000000,  0.430909960000000,  0.422445210000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.726186280000000,  0.242108620000000,  0.143111320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.471606200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.381845870000000,  0.812755820000000,  0.577554790000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.242108620000000,  0.726186280000000,  0.356888680000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.078031830000000,  0.149019000000000,  0.383310060000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.484077670000000,  0.726186280000000,  0.856888680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.618154130000000,  0.187244180000000,  0.422445210000000 ]    mass: 15.999400    reduced_to: 47  - 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