# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b5d2d27-12a0-453b-a0c2-0e2bed813996/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 NaSmSiO4 / I4/m (87) / materials id 17357](https://mdr.nims.go.jp/datasets/2fa04456-8116-425d-985b-8442f556977d)

## 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: "I4/m"  number: 87  Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -5.891121185000000,     5.891121185000000,     2.667505755000000 ] # a  - [     5.891121185000000,    -5.891121185000000,     2.667505755000000 ] # b  - [     5.891121185000000,     5.891121185000000,    -2.667505755000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.730956260000000,  0.693354870000000,  0.424311130000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.306645130000000,  0.730956260000000,  0.037601390000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.693354870000000,  0.269043740000000,  0.962398610000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.269043740000000,  0.306645130000000,  0.575688870000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.396367070000000,  0.121094420000000,  0.517461490000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.878905580000000,  0.396367070000000,  0.275272650000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.121094420000000,  0.603632930000000,  0.724727350000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.603632930000000,  0.878905580000000,  0.482538510000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.202385810000000,  0.048448660000000,  0.767077990000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.435307820000000,  0.202385810000000,  0.153937150000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.048448660000000,  0.281370670000000,  0.846062850000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.281370670000000,  0.435307820000000,  0.232922010000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.718629330000000,  0.564692180000000,  0.767077990000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.951551340000000,  0.718629330000000,  0.153937150000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.564692180000000,  0.797614190000000,  0.846062850000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.797614190000000,  0.951551340000000,  0.232922010000000 ]    mass: 15.999400  - symbol: Na # 17    coordinates: [  0.086265090000000,  0.392753970000000,  0.479019060000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.392753970000000,  0.913734910000000,  0.306488880000000 ]    mass: 22.989769  - symbol: Na # 19    coordinates: [  0.607246030000000,  0.086265090000000,  0.693511120000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.913734910000000,  0.607246030000000,  0.520980940000000 ]    mass: 22.989769  - symbol: Si # 21    coordinates: [  0.738095400000000,  0.402477720000000,  0.140573120000000 ]    mass: 28.085500  - symbol: Si # 22    coordinates: [  0.261904600000000,  0.597522280000000,  0.859426880000000 ]    mass: 28.085500  - symbol: Si # 23    coordinates: [  0.597522280000000,  0.738095400000000,  0.335617680000000 ]    mass: 28.085500  - symbol: Si # 24    coordinates: [  0.402477720000000,  0.261904600000000,  0.664382320000000 ]    mass: 28.085500  - symbol: Sm # 25    coordinates: [  0.808913720000000,  0.877851000000000,  0.686764720000000 ]    mass: 150.360000  - symbol: Sm # 26    coordinates: [  0.877851000000000,  0.191086280000000,  0.068937280000000 ]    mass: 150.360000  - symbol: Sm # 27    coordinates: [  0.191086280000000,  0.122149000000000,  0.313235280000000 ]    mass: 150.360000  - symbol: Sm # 28    coordinates: [  0.122149000000000,  0.808913720000000,  0.931062720000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.084873487456531,     0.187441020160048 ] # a*  - [     0.084873487456531,     0.000000000000000,     0.187441020160048 ] # b*  - [     0.084873487456531,     0.084873487456531,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.782242370000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.782242370000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.335011510000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.193354870000000,  0.230956260000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.730956260000000,  0.306645130000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.269043740000000,  0.693354870000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.806645130000000,  0.769043740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.121094420000000,  0.396367070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.896367070000000,  0.378905580000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.103632930000000,  0.621094420000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.878905580000000,  0.603632930000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.306570420000000,  0.460507570000000,  0.741878240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.960507570000000,  0.193429580000000,  0.241878240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.039492430000000,  0.806570420000000,  0.241878240000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.693429580000000,  0.539492430000000,  0.741878240000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.306570420000000,  0.460507570000000,  0.258121760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.960507570000000,  0.193429580000000,  0.758121760000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.039492430000000,  0.806570420000000,  0.758121760000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.693429580000000,  0.539492430000000,  0.258121760000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.693354870000000,  0.730956260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.230956260000000,  0.806645130000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.769043740000000,  0.193354870000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.306645130000000,  0.269043740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.621094420000000,  0.896367070000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.396367070000000,  0.878905580000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.603632930000000,  0.121094420000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.378905580000000,  0.103632930000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.806570420000000,  0.960507570000000,  0.241878240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.460507570000000,  0.693429580000000,  0.741878240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 27    coordinates: [  0.539492430000000,  0.306570420000000,  0.741878240000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.193429580000000,  0.039492430000000,  0.241878240000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 29    coordinates: [  0.806570420000000,  0.960507570000000,  0.758121760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.460507570000000,  0.693429580000000,  0.258121760000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 31    coordinates: [  0.539492430000000,  0.306570420000000,  0.258121760000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.193429580000000,  0.039492430000000,  0.758121760000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Na # 33    coordinates: [  0.892753970000000,  0.586265090000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.913734910000000,  0.392753970000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.086265090000000,  0.607246030000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.107246030000000,  0.413734910000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.392753970000000,  0.086265090000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 38    coordinates: [  0.413734910000000,  0.892753970000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 39    coordinates: [  0.586265090000000,  0.107246030000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 40    coordinates: [  0.607246030000000,  0.913734910000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Si # 41    coordinates: [  0.902477720000000,  0.238095400000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 42    coordinates: [  0.097522280000000,  0.761904600000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 42  - symbol: Si # 43    coordinates: [  0.738095400000000,  0.597522280000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 43  - symbol: Si # 44    coordinates: [  0.261904600000000,  0.402477720000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 44  - symbol: Si # 45    coordinates: [  0.402477720000000,  0.738095400000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 46    coordinates: [  0.597522280000000,  0.261904600000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 42  - symbol: Si # 47    coordinates: [  0.238095400000000,  0.097522280000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 43  - symbol: Si # 48    coordinates: [  0.761904600000000,  0.902477720000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 44  - symbol: Sm # 49    coordinates: [  0.877851000000000,  0.808913720000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 49  - symbol: Sm # 50    coordinates: [  0.691086280000000,  0.377851000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 50  - symbol: Sm # 51    coordinates: [  0.122149000000000,  0.191086280000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 51  - symbol: Sm # 52    coordinates: [  0.308913720000000,  0.622149000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 52  - symbol: Sm # 53    coordinates: [  0.377851000000000,  0.308913720000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 49  - symbol: Sm # 54    coordinates: [  0.191086280000000,  0.877851000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 50  - symbol: Sm # 55    coordinates: [  0.622149000000000,  0.691086280000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 51  - symbol: Sm # 56    coordinates: [  0.808913720000000,  0.122149000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 52supercell:  lattice:  - [    11.782242370000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.782242370000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.670023020000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.193354870000000,  0.230956260000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.193354870000000,  0.230956260000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.730956260000000,  0.306645130000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.730956260000000,  0.306645130000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.269043740000000,  0.693354870000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.269043740000000,  0.693354870000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.806645130000000,  0.769043740000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.806645130000000,  0.769043740000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.121094420000000,  0.396367070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.121094420000000,  0.396367070000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.896367070000000,  0.378905580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.896367070000000,  0.378905580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.103632930000000,  0.621094420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.103632930000000,  0.621094420000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.878905580000000,  0.603632930000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.878905580000000,  0.603632930000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.306570420000000,  0.460507570000000,  0.370939120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.306570420000000,  0.460507570000000,  0.870939120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.960507570000000,  0.193429580000000,  0.120939120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.960507570000000,  0.193429580000000,  0.620939120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.039492430000000,  0.806570420000000,  0.120939120000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.039492430000000,  0.806570420000000,  0.620939120000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.693429580000000,  0.539492430000000,  0.370939120000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.693429580000000,  0.539492430000000,  0.870939120000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.306570420000000,  0.460507570000000,  0.129060880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.306570420000000,  0.460507570000000,  0.629060880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.960507570000000,  0.193429580000000,  0.379060880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.960507570000000,  0.193429580000000,  0.879060880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.039492430000000,  0.806570420000000,  0.379060880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.039492430000000,  0.806570420000000,  0.879060880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.693429580000000,  0.539492430000000,  0.129060880000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.693429580000000,  0.539492430000000,  0.629060880000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.693354870000000,  0.730956260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.693354870000000,  0.730956260000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.230956260000000,  0.806645130000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.230956260000000,  0.806645130000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 37    coordinates: [  0.769043740000000,  0.193354870000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.769043740000000,  0.193354870000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.306645130000000,  0.269043740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.306645130000000,  0.269043740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.621094420000000,  0.896367070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.621094420000000,  0.896367070000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.396367070000000,  0.878905580000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - 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