# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1baf0e3-ce21-4a8c-a739-ed2537a27533/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 Sm2Si2O7 / P2_1/c (14) / materials id 18391](https://mdr.nims.go.jp/datasets/d95b6985-13a8-4157-b0b7-e2e758a0f515)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.572211450000000,     0.000000000000000,     0.052505960000000 ] # a  - [     0.000000000000000,     6.651928750000000,     0.000000000000000 ] # b  - [    -3.872309760000000,     0.000000000000000,    11.922892859999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.338759800000000,  0.889212800000000,  0.037119390000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.661240200000000,  0.389212800000000,  0.462880610000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.661240200000000,  0.110787200000000,  0.962880610000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.338759800000000,  0.610787200000000,  0.537119390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.206888970000000,  0.167679750000000,  0.846216950000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.793111030000000,  0.667679750000000,  0.653783050000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.793111030000000,  0.832320250000000,  0.153783050000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.206888970000000,  0.332320250000000,  0.346216950000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.875455150000000,  0.414427440000000,  0.842007390000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.124544850000000,  0.914427440000000,  0.657992610000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.124544850000000,  0.585572560000000,  0.157992610000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.875455150000000,  0.085572560000000,  0.342007390000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.204652040000000,  0.002550120000000,  0.213298660000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.795347960000000,  0.502550120000000,  0.286701340000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.795347960000000,  0.997449880000000,  0.786701340000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.204652040000000,  0.497449880000000,  0.713298660000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.091767890000000,  0.285928690000000,  0.532388300000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.908232110000000,  0.785928690000000,  0.967611700000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.908232110000000,  0.714071310000000,  0.467611700000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.091767890000000,  0.214071310000000,  0.032388300000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.277756630000000,  0.990292690000000,  0.451929560000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.722243370000000,  0.490292690000000,  0.048070440000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.722243370000000,  0.009707310000000,  0.548070440000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.277756630000000,  0.509707310000000,  0.951929560000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.497397240000000,  0.279602950000000,  0.667415500000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.502602760000000,  0.779602950000000,  0.832584500000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.502602760000000,  0.720397050000000,  0.332584500000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.497397240000000,  0.220397050000000,  0.167415500000000 ]    mass: 15.999400  - symbol: Si # 29    coordinates: [  0.291728680000000,  0.072847410000000,  0.109907080000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.708271320000000,  0.572847410000000,  0.390092920000000 ]    mass: 28.085500  - symbol: Si # 31    coordinates: [  0.708271320000000,  0.927152590000000,  0.890092920000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.291728680000000,  0.427152590000000,  0.609907080000000 ]    mass: 28.085500  - symbol: Si # 33    coordinates: [  0.103375420000000,  0.324508710000000,  0.915017820000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.896624580000000,  0.824508710000000,  0.584982180000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.896624580000000,  0.675491290000000,  0.084982180000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.103375420000000,  0.175491290000000,  0.415017820000000 ]    mass: 28.085500  - symbol: Sm # 37    coordinates: [  0.853689100000000,  0.185199260000000,  0.156923660000000 ]    mass: 150.360000  - symbol: Sm # 38    coordinates: [  0.146310900000000,  0.685199260000000,  0.343076340000000 ]    mass: 150.360000  - symbol: Sm # 39    coordinates: [  0.146310900000000,  0.814800740000000,  0.843076340000000 ]    mass: 150.360000  - symbol: Sm # 40    coordinates: [  0.853689100000000,  0.314800740000000,  0.656923660000000 ]    mass: 150.360000  - symbol: Sm # 41    coordinates: [  0.528341610000000,  0.393433570000000,  0.861695160000000 ]    mass: 150.360000  - symbol: Sm # 42    coordinates: [  0.471658390000000,  0.893433570000000,  0.638304840000000 ]    mass: 150.360000  - symbol: Sm # 43    coordinates: [  0.471658390000000,  0.606566430000000,  0.138304840000000 ]    mass: 150.360000  - symbol: Sm # 44    coordinates: [  0.528341610000000,  0.106566430000000,  0.361695160000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.151762010748015,     0.000000000000000,     0.049289171874414 ] # a*  - [     0.000000000000000,     0.150332337820065,     0.000000000000000 ] # b*  - [    -0.000668328580943,     0.000000000000000,     0.083655203181380 ] # c*unit_cell:  lattice:  - [     6.572211450000000,     0.000000000000000,     0.052505960000000 ] # a  - [     0.000000000000000,     6.651928750000000,     0.000000000000000 ] # b  - [    -3.872309760000000,     0.000000000000000,    11.922892859999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.338759800000000,  0.889212800000000,  0.037119390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.661240200000000,  0.389212800000000,  0.462880610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.661240200000000,  0.110787200000000,  0.962880610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.338759800000000,  0.610787200000000,  0.537119390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.206888970000000,  0.167679750000000,  0.846216950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.793111030000000,  0.667679750000000,  0.653783050000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.793111030000000,  0.832320250000000,  0.153783050000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.206888970000000,  0.332320250000000,  0.346216950000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.875455150000000,  0.414427440000000,  0.842007390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.124544850000000,  0.914427440000000,  0.657992610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.124544850000000,  0.585572560000000,  0.157992610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.875455150000000,  0.085572560000000,  0.342007390000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.204652040000000,  0.002550120000000,  0.213298660000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.795347960000000,  0.502550120000000,  0.286701340000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.795347960000000,  0.997449880000000,  0.786701340000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.204652040000000,  0.497449880000000,  0.713298660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.091767890000000,  0.285928690000000,  0.532388300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.908232110000000,  0.785928690000000,  0.967611700000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.908232110000000,  0.714071310000000,  0.467611700000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.091767890000000,  0.214071310000000,  0.032388300000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.277756630000000,  0.990292690000000,  0.451929560000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.722243370000000,  0.490292690000000,  0.048070440000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.722243370000000,  0.009707310000000,  0.548070440000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.277756630000000,  0.509707310000000,  0.951929560000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.497397240000000,  0.279602950000000,  0.667415500000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.502602760000000,  0.779602950000000,  0.832584500000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.502602760000000,  0.720397050000000,  0.332584500000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.497397240000000,  0.220397050000000,  0.167415500000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.291728680000000,  0.072847410000000,  0.109907080000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.708271320000000,  0.572847410000000,  0.390092920000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.708271320000000,  0.927152590000000,  0.890092920000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.291728680000000,  0.427152590000000,  0.609907080000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.103375420000000,  0.324508710000000,  0.915017820000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.896624580000000,  0.824508710000000,  0.584982180000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.896624580000000,  0.675491290000000,  0.084982180000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.103375420000000,  0.175491290000000,  0.415017820000000 ]    mass: 28.085500    reduced_to: 36  - symbol: Sm # 37    coordinates: [  0.853689100000000,  0.185199260000000,  0.156923660000000 ]    mass: 150.360000    reduced_to: 37  - symbol: Sm # 38    coordinates: [  0.146310900000000,  0.685199260000000,  0.343076340000000 ]    mass: 150.360000    reduced_to: 38  - symbol: Sm # 39    coordinates: [  0.146310900000000,  0.814800740000000,  0.843076340000000 ]    mass: 150.360000    reduced_to: 39  - symbol: Sm # 40    coordinates: [  0.853689100000000,  0.314800740000000,  0.656923660000000 ]    mass: 150.360000    reduced_to: 40  - symbol: Sm # 41    coordinates: [  0.528341610000000,  0.393433570000000,  0.861695160000000 ]    mass: 150.360000    reduced_to: 41  - symbol: Sm # 42    coordinates: [  0.471658390000000,  0.893433570000000,  0.638304840000000 ]    mass: 150.360000    reduced_to: 42  - symbol: Sm # 43    coordinates: [  0.471658390000000,  0.606566430000000,  0.138304840000000 ]    mass: 150.360000    reduced_to: 43  - symbol: Sm # 44    coordinates: [  0.528341610000000,  0.106566430000000,  0.361695160000000 ]    mass: 150.360000    reduced_to: 44supercell:  lattice:  - [    13.144422900000000,     0.000000000000000,     0.105011920000000 ] # a  - [     0.000000000000000,     6.651928750000000,     0.000000000000000 ] # b  - [    -3.872309760000000,     0.000000000000000,    11.922892859999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.169379900000000,  0.889212800000000,  0.037119390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.669379900000000,  0.889212800000000,  0.037119390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.330620100000000,  0.389212800000000,  0.462880610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.830620100000000,  0.389212800000000,  0.462880610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.330620100000000,  0.110787200000000,  0.962880610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.830620100000000,  0.110787200000000,  0.962880610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.169379900000000,  0.610787200000000,  0.537119390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.669379900000000,  0.610787200000000,  0.537119390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.103444485000000,  0.167679750000000,  0.846216950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.603444485000000,  0.167679750000000,  0.846216950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.396555515000000,  0.667679750000000,  0.653783050000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.896555515000000,  0.667679750000000,  0.653783050000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.396555515000000,  0.832320250000000,  0.153783050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.896555515000000,  0.832320250000000,  0.153783050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.103444485000000,  0.332320250000000,  0.346216950000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.603444485000000,  0.332320250000000,  0.346216950000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.437727575000000,  0.414427440000000,  0.842007390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.937727575000000,  0.414427440000000,  0.842007390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.062272425000000,  0.914427440000000,  0.657992610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.562272425000000,  0.914427440000000,  0.657992610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.062272425000000,  0.585572560000000,  0.157992610000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.562272425000000,  0.585572560000000,  0.157992610000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.437727575000000,  0.085572560000000,  0.342007390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.937727575000000,  0.085572560000000,  0.342007390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.102326020000000,  0.002550120000000,  0.213298660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.602326020000000,  0.002550120000000,  0.213298660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.397673980000000,  0.502550120000000,  0.286701340000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.897673980000000,  0.502550120000000,  0.286701340000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.397673980000000,  0.997449880000000,  0.786701340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.897673980000000,  0.997449880000000,  0.786701340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.102326020000000,  0.497449880000000,  0.713298660000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.602326020000000,  0.497449880000000,  0.713298660000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.045883945000000,  0.285928690000000,  0.532388300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.545883945000000,  0.285928690000000,  0.532388300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.454116055000000,  0.785928690000000,  0.967611700000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.954116055000000,  0.785928690000000,  0.967611700000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.454116055000000,  0.714071310000000,  0.467611700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.954116055000000,  0.714071310000000,  0.467611700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.045883945000000,  0.214071310000000,  0.032388300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.545883945000000,  0.214071310000000,  0.032388300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.138878315000000,  0.990292690000000,  0.451929560000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.638878315000000,  0.990292690000000,  0.451929560000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.361121685000000,  0.490292690000000,  0.048070440000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.861121685000000,  0.490292690000000,  0.048070440000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.361121685000000,  0.009707310000000,  0.548070440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.861121685000000,  0.009707310000000,  0.548070440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.138878315000000,  0.509707310000000,  0.951929560000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.638878315000000,  0.509707310000000,  0.951929560000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.248698620000000,  0.279602950000000,  0.667415500000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.748698620000000,  0.279602950000000,  0.667415500000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.251301380000000,  0.779602950000000,  0.832584500000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.751301380000000,  0.779602950000000,  0.832584500000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.251301380000000,  0.720397050000000,  0.332584500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.751301380000000,  0.720397050000000,  0.332584500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.248698620000000,  0.220397050000000,  0.167415500000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.748698620000000,  0.220397050000000,  0.167415500000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Si # 57    coordinates: [  0.145864340000000,  0.072847410000000,  0.109907080000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 58    coordinates: [  0.645864340000000,  0.072847410000000,  0.109907080000000 ]    mass: 28.085500    reduced_to: 57  - 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