# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/597f736e-7597-44d3-a5a4-2e2b74718783/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 Rb6Si10O23 / Amm2 (38) / materials id 27376](https://mdr.nims.go.jp/datasets/e11db7ca-9010-47aa-a2f4-113a99f0cead)

## 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: "Amm2"  number: 38  Hall_symbol: "A 2 -2"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.500000000000000, -0.500000000000000 ]- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.086473500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.188077645000000,     4.685052475000000 ] # b  - [     0.000000000000000,    -8.188077645000000,     4.685052475000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.810458290000000,  0.151494890000000,  0.581374490000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.189541710000000,  0.581374490000000,  0.151494890000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.189541710000000,  0.151494890000000,  0.581374490000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.810458290000000,  0.581374490000000,  0.151494890000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.699245650000000,  0.854315100000000,  0.423018580000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.300754350000000,  0.423018580000000,  0.854315100000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.300754350000000,  0.854315100000000,  0.423018580000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.699245650000000,  0.423018580000000,  0.854315100000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.750656280000000,  0.997360280000000,  0.757540920000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.249343720000000,  0.757540920000000,  0.997360280000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.249343720000000,  0.997360280000000,  0.757540920000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.750656280000000,  0.757540920000000,  0.997360280000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.728582240000000,  0.575043820000000,  0.421473500000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.271417760000000,  0.421473500000000,  0.575043820000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.271417760000000,  0.575043820000000,  0.421473500000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.728582240000000,  0.421473500000000,  0.575043820000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.433018840000000,  0.433018840000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.535117290000000,  0.908528630000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.908528630000000,  0.535117290000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.236195260000000,  0.608219420000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.608219420000000,  0.236195260000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.753424780000000,  0.236413210000000,  0.236413210000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.246575220000000,  0.236413210000000,  0.236413210000000 ]    mass: 15.999400  - symbol: Si # 24    coordinates: [  0.688122180000000,  0.655584870000000,  0.309171750000000 ]    mass: 28.085500  - symbol: Si # 25    coordinates: [  0.311877820000000,  0.309171750000000,  0.655584870000000 ]    mass: 28.085500  - symbol: Si # 26    coordinates: [  0.311877820000000,  0.655584870000000,  0.309171750000000 ]    mass: 28.085500  - symbol: Si # 27    coordinates: [  0.688122180000000,  0.309171750000000,  0.655584870000000 ]    mass: 28.085500  - symbol: Si # 28    coordinates: [  0.809421800000000,  0.979213810000000,  0.589443170000000 ]    mass: 28.085500  - symbol: Si # 29    coordinates: [  0.190578200000000,  0.589443170000000,  0.979213810000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.190578200000000,  0.979213810000000,  0.589443170000000 ]    mass: 28.085500  - symbol: Si # 31    coordinates: [  0.809421800000000,  0.589443170000000,  0.979213810000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.199590750000000,  0.400045290000000,  0.400045290000000 ]    mass: 28.085500  - symbol: Si # 33    coordinates: [  0.800409250000000,  0.400045290000000,  0.400045290000000 ]    mass: 28.085500  - symbol: Rb # 34    coordinates: [  0.500000000000000,  0.988834600000000,  0.227666600000000 ]    mass: 85.467800  - symbol: Rb # 35    coordinates: [  0.500000000000000,  0.227666600000000,  0.988834600000000 ]    mass: 85.467800  - symbol: Rb # 36    coordinates: [  0.000000000000000,  0.000521480000000,  0.243490260000000 ]    mass: 85.467800  - symbol: Rb # 37    coordinates: [  0.000000000000000,  0.243490260000000,  0.000521480000000 ]    mass: 85.467800  - symbol: Rb # 38    coordinates: [  0.500000000000000,  0.748871920000000,  0.748871920000000 ]    mass: 85.467800  - symbol: Rb # 39    coordinates: [  0.000000000000000,  0.757748360000000,  0.757748360000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.123663300201256,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.061064394071217,     0.106722390553374 ] # b*  - [     0.000000000000000,    -0.061064394071217,     0.106722390553374 ] # c*unit_cell:  lattice:  - [     8.086473500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.376155290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.370104950000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.810458290000000,  0.285060200000000,  0.866434690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.189541710000000,  0.214939800000000,  0.366434690000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.189541710000000,  0.285060200000000,  0.866434690000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.810458290000000,  0.214939800000000,  0.366434690000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.699245650000000,  0.215648260000000,  0.638666840000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.300754350000000,  0.284351740000000,  0.138666840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.300754350000000,  0.215648260000000,  0.638666840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.699245650000000,  0.284351740000000,  0.138666840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.750656280000000,  0.119909680000000,  0.877450600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.249343720000000,  0.380090320000000,  0.377450600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.249343720000000,  0.119909680000000,  0.877450600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.750656280000000,  0.380090320000000,  0.377450600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.728582240000000,  0.076785160000000,  0.498258660000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.271417760000000,  0.423214840000000,  0.998258660000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.271417760000000,  0.076785160000000,  0.498258660000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.728582240000000,  0.423214840000000,  0.998258660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.933018840000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.313294330000000,  0.221822960000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.186705670000000,  0.721822960000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.313987920000000,  0.922207340000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.186012080000000,  0.422207340000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.753424780000000,  0.500000000000000,  0.736413210000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.246575220000000,  0.500000000000000,  0.736413210000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.810458290000000,  0.785060200000000,  0.366434690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.189541710000000,  0.714939800000000,  0.866434690000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 26    coordinates: [  0.189541710000000,  0.785060200000000,  0.366434690000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 27    coordinates: [  0.810458290000000,  0.714939800000000,  0.866434690000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 28    coordinates: [  0.699245650000000,  0.715648260000000,  0.138666840000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 29    coordinates: [  0.300754350000000,  0.784351740000000,  0.638666840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 30    coordinates: [  0.300754350000000,  0.715648260000000,  0.138666840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 31    coordinates: [  0.699245650000000,  0.784351740000000,  0.638666840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 32    coordinates: [  0.750656280000000,  0.619909680000000,  0.377450600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 33    coordinates: [  0.249343720000000,  0.880090320000000,  0.877450600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.249343720000000,  0.619909680000000,  0.377450600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 35    coordinates: [  0.750656280000000,  0.880090320000000,  0.877450600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 36    coordinates: [  0.728582240000000,  0.576785160000000,  0.998258660000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 37    coordinates: [  0.271417760000000,  0.923214840000000,  0.498258660000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 38    coordinates: [  0.271417760000000,  0.576785160000000,  0.998258660000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 39    coordinates: [  0.728582240000000,  0.923214840000000,  0.498258660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.433018840000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.813294330000000,  0.721822960000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.686705670000000,  0.221822960000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.813987920000000,  0.422207340000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.686012080000000,  0.922207340000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 45    coordinates: [  0.753424780000000,  0.000000000000000,  0.236413210000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 46    coordinates: [  0.246575220000000,  0.000000000000000,  0.236413210000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Si # 47    coordinates: [  0.688122180000000,  0.173206560000000,  0.482378310000000 ]    mass: 28.085500    reduced_to: 47  - symbol: Si # 48    coordinates: [  0.311877820000000,  0.326793440000000,  0.982378310000000 ]    mass: 28.085500    reduced_to: 48  - symbol: Si # 49    coordinates: [  0.311877820000000,  0.173206560000000,  0.482378310000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 50    coordinates: [  0.688122180000000,  0.326793440000000,  0.982378310000000 ]    mass: 28.085500    reduced_to: 50  - symbol: Si # 51    coordinates: [  0.809421800000000,  0.194885320000000,  0.784328490000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 52    coordinates: [  0.190578200000000,  0.305114680000000,  0.284328490000000 ]    mass: 28.085500    reduced_to: 52  - symbol: Si # 53    coordinates: [  0.190578200000000,  0.194885320000000,  0.784328490000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 54    coordinates: [  0.809421800000000,  0.305114680000000,  0.284328490000000 ]    mass: 28.085500    reduced_to: 54  - symbol: Si # 55    coordinates: [  0.199590750000000,  0.500000000000000,  0.900045290000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 56    coordinates: [  0.800409250000000,  0.500000000000000,  0.900045290000000 ]    mass: 28.085500    reduced_to: 56  - symbol: Si # 57    coordinates: [  0.688122180000000,  0.673206560000000,  0.982378310000000 ]    mass: 28.085500    reduced_to: 47  - symbol: Si # 58    coordinates: [  0.311877820000000,  0.826793440000000,  0.482378310000000 ]    mass: 28.085500    reduced_to: 48  - symbol: Si # 59    coordinates: [  0.311877820000000,  0.673206560000000,  0.982378310000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 60    coordinates: [  0.688122180000000,  0.826793440000000,  0.482378310000000 ]    mass: 28.085500    reduced_to: 50  - symbol: Si # 61    coordinates: [  0.809421800000000,  0.694885320000000,  0.284328490000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 62    coordinates: [  0.190578200000000,  0.805114680000000,  0.784328490000000 ]    mass: 28.085500    reduced_to: 52  - symbol: Si # 63    coordinates: [  0.190578200000000,  0.694885320000000,  0.284328490000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 64    coordinates: [  0.809421800000000,  0.805114680000000,  0.784328490000000 ]    mass: 28.085500    reduced_to: 54  - symbol: Si # 65    coordinates: [  0.199590750000000,  0.000000000000000,  0.400045290000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 66    coordinates: [  0.800409250000000,  0.000000000000000,  0.400045290000000 ]    mass: 28.085500    reduced_to: 56  - symbol: Rb # 67    coordinates: [  0.500000000000000,  0.380584000000000,  0.608250600000000 ]    mass: 85.467800    reduced_to: 67  - symbol: Rb # 68    coordinates: [  0.500000000000000,  0.119416000000000,  0.108250600000000 ]    mass: 85.467800    reduced_to: 68  - symbol: Rb # 69    coordinates: [  0.000000000000000,  0.378515610000000,  0.622005870000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 70    coordinates: [  0.000000000000000,  0.121484390000000,  0.122005870000000 ]    mass: 85.467800    reduced_to: 70  - symbol: Rb # 71    coordinates: [  0.500000000000000,  0.500000000000000,  0.248871920000000 ]    mass: 85.467800    reduced_to: 71  - symbol: Rb # 72    coordinates: [  0.000000000000000,  0.500000000000000,  0.257748360000000 ]    mass: 85.467800    reduced_to: 72  - symbol: Rb # 73    coordinates: [  0.500000000000000,  0.880584000000000,  0.108250600000000 ]    mass: 85.467800    reduced_to: 67  - symbol: Rb # 74    coordinates: [  0.500000000000000,  0.619416000000000,  0.608250600000000 ]    mass: 85.467800    reduced_to: 68  - symbol: Rb # 75    coordinates: [  0.000000000000000,  0.878515610000000,  0.122005870000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 76    coordinates: [  0.000000000000000,  0.621484390000000,  0.622005870000000 ]    mass: 85.467800    reduced_to: 70  - symbol: Rb # 77    coordinates: [  0.500000000000000,  0.000000000000000,  0.748871920000000 ]    mass: 85.467800    reduced_to: 71  - symbol: Rb # 78    coordinates: [  0.000000000000000,  0.000000000000000,  0.757748360000000 ]    mass: 85.467800    reduced_to: 72supercell:  lattice:  - [     8.086473500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.376155290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.370104950000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.810458290000000,  0.285060200000000,  0.866434690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.189541710000000,  0.214939800000000,  0.366434690000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.189541710000000,  0.285060200000000,  0.866434690000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.810458290000000,  0.214939800000000,  0.366434690000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.699245650000000,  0.215648260000000,  0.638666840000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.300754350000000,  0.284351740000000,  0.138666840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.300754350000000,  0.215648260000000,  0.638666840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.699245650000000,  0.284351740000000,  0.138666840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.750656280000000,  0.119909680000000,  0.877450600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.249343720000000,  0.380090320000000,  0.377450600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.249343720000000,  0.119909680000000,  0.877450600000000 ]    mass: 15.999400    reduced_to: 11  - 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