# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ab38726-06b0-422f-819a-c4b7a6673531/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 NaY(SeO3)2 / Pna2_1 (33) / materials id 559053](https://mdr.nims.go.jp/datasets/471e23b3-c45b-4912-9019-6cf1f060d208)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    12.592231849999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.557797150000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.387617410000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.619895100000000,  0.991306580000000,  0.792853170000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.119895100000000,  0.508693420000000,  0.792853170000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.380104900000000,  0.008693420000000,  0.292853170000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.880104900000000,  0.491306580000000,  0.292853170000000 ]    mass: 22.989769  - symbol: Y  # 5    coordinates: [  0.083884740000000,  0.176253600000000,  0.241102870000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.916115260000000,  0.823746400000000,  0.741102870000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.416115260000000,  0.676253600000000,  0.741102870000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.583884740000000,  0.323746400000000,  0.241102870000000 ]    mass: 88.905850  - symbol: Se # 9    coordinates: [  0.198978550000000,  0.968606940000000,  0.747722880000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.301021450000000,  0.468606940000000,  0.247722880000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.414924610000000,  0.268107670000000,  0.796619040000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.585075390000000,  0.731892330000000,  0.296619040000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.698978550000000,  0.531393060000000,  0.747722880000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.085075390000000,  0.768107670000000,  0.296619040000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.801021450000000,  0.031393060000000,  0.247722880000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.914924610000000,  0.231892330000000,  0.796619040000000 ]    mass: 78.960000  - symbol: O  # 17    coordinates: [  0.483905660000000,  0.148978620000000,  0.994441270000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.800075170000000,  0.868472090000000,  0.061691440000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.675195740000000,  0.099802130000000,  0.192623160000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.514896980000000,  0.562453560000000,  0.382549210000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.532139420000000,  0.778036840000000,  0.014878460000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.516094340000000,  0.851021380000000,  0.494441270000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.286029840000000,  0.543249120000000,  0.543818480000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.300075170000000,  0.631527910000000,  0.061691440000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.032139420000000,  0.721963160000000,  0.014878460000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.324804260000000,  0.900197870000000,  0.692623160000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.213970160000000,  0.043249120000000,  0.043818480000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.467860580000000,  0.221963160000000,  0.514878460000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.824804260000000,  0.599802130000000,  0.692623160000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.175195740000000,  0.400197870000000,  0.192623160000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.983905660000000,  0.351021380000000,  0.994441270000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.014896980000000,  0.937546440000000,  0.382549210000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.699924830000000,  0.368472090000000,  0.561691440000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.485103020000000,  0.437546440000000,  0.882549210000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.016094340000000,  0.648978620000000,  0.494441270000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.713970160000000,  0.456750880000000,  0.043818480000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.199924830000000,  0.131527910000000,  0.561691440000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.786029840000000,  0.956750880000000,  0.543818480000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.967860580000000,  0.278036840000000,  0.514878460000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.985103020000000,  0.062453560000000,  0.882549210000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.079414039696227,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.116852500996708,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.185610804164359 ] # c*unit_cell:  lattice:  - [    12.592231849999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.557797150000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.387617410000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.619895100000000,  0.991306580000000,  0.792853170000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.119895100000000,  0.508693420000000,  0.792853170000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.380104900000000,  0.008693420000000,  0.292853170000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.880104900000000,  0.491306580000000,  0.292853170000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.083884740000000,  0.176253600000000,  0.241102870000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.916115260000000,  0.823746400000000,  0.741102870000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.416115260000000,  0.676253600000000,  0.741102870000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.583884740000000,  0.323746400000000,  0.241102870000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.198978550000000,  0.968606940000000,  0.747722880000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.301021450000000,  0.468606940000000,  0.247722880000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.414924610000000,  0.268107670000000,  0.796619040000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.585075390000000,  0.731892330000000,  0.296619040000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.698978550000000,  0.531393060000000,  0.747722880000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.085075390000000,  0.768107670000000,  0.296619040000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.801021450000000,  0.031393060000000,  0.247722880000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.914924610000000,  0.231892330000000,  0.796619040000000 ]    mass: 78.960000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.483905660000000,  0.148978620000000,  0.994441270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.800075170000000,  0.868472090000000,  0.061691440000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.675195740000000,  0.099802130000000,  0.192623160000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.514896980000000,  0.562453560000000,  0.382549210000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.532139420000000,  0.778036840000000,  0.014878460000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.516094340000000,  0.851021380000000,  0.494441270000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.286029840000000,  0.543249120000000,  0.543818480000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.300075170000000,  0.631527910000000,  0.061691440000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.032139420000000,  0.721963160000000,  0.014878460000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.324804260000000,  0.900197870000000,  0.692623160000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.213970160000000,  0.043249120000000,  0.043818480000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.467860580000000,  0.221963160000000,  0.514878460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.824804260000000,  0.599802130000000,  0.692623160000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.175195740000000,  0.400197870000000,  0.192623160000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.983905660000000,  0.351021380000000,  0.994441270000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.014896980000000,  0.937546440000000,  0.382549210000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.699924830000000,  0.368472090000000,  0.561691440000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.485103020000000,  0.437546440000000,  0.882549210000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.016094340000000,  0.648978620000000,  0.494441270000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.713970160000000,  0.456750880000000,  0.043818480000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.199924830000000,  0.131527910000000,  0.561691440000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.786029840000000,  0.956750880000000,  0.543818480000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.967860580000000,  0.278036840000000,  0.514878460000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.985103020000000,  0.062453560000000,  0.882549210000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    12.592231849999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.557797150000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.775234820000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.619895100000000,  0.991306580000000,  0.396426585000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.619895100000000,  0.991306580000000,  0.896426585000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.119895100000000,  0.508693420000000,  0.396426585000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.119895100000000,  0.508693420000000,  0.896426585000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.380104900000000,  0.008693420000000,  0.146426585000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.380104900000000,  0.008693420000000,  0.646426585000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.880104900000000,  0.491306580000000,  0.146426585000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.880104900000000,  0.491306580000000,  0.646426585000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Y  # 9    coordinates: [  0.083884740000000,  0.176253600000000,  0.120551435000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.083884740000000,  0.176253600000000,  0.620551435000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 11    coordinates: [  0.916115260000000,  0.823746400000000,  0.370551435000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.916115260000000,  0.823746400000000,  0.870551435000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 13    coordinates: [  0.416115260000000,  0.676253600000000,  0.370551435000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.416115260000000,  0.676253600000000,  0.870551435000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.583884740000000,  0.323746400000000,  0.120551435000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.583884740000000,  0.323746400000000,  0.620551435000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Se # 17    coordinates: [  0.198978550000000,  0.968606940000000,  0.373861440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.198978550000000,  0.968606940000000,  0.873861440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.301021450000000,  0.468606940000000,  0.123861440000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.301021450000000,  0.468606940000000,  0.623861440000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.414924610000000,  0.268107670000000,  0.398309520000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.414924610000000,  0.268107670000000,  0.898309520000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.585075390000000,  0.731892330000000,  0.148309520000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.585075390000000,  0.731892330000000,  0.648309520000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 25    coordinates: [  0.698978550000000,  0.531393060000000,  0.373861440000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.698978550000000,  0.531393060000000,  0.873861440000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.085075390000000,  0.768107670000000,  0.148309520000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.085075390000000,  0.768107670000000,  0.648309520000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.801021450000000,  0.031393060000000,  0.123861440000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.801021450000000,  0.031393060000000,  0.623861440000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.914924610000000,  0.231892330000000,  0.398309520000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.914924610000000,  0.231892330000000,  0.898309520000000 ]    mass: 78.960000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.483905660000000,  0.148978620000000,  0.497220635000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.483905660000000,  0.148978620000000,  0.997220635000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.800075170000000,  0.868472090000000,  0.030845720000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.800075170000000,  0.868472090000000,  0.530845720000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.675195740000000,  0.099802130000000,  0.096311580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.675195740000000,  0.099802130000000,  0.596311580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.514896980000000,  0.562453560000000,  0.191274605000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.514896980000000,  0.562453560000000,  0.691274605000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.532139420000000,  0.778036840000000,  0.007439230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.532139420000000,  0.778036840000000,  0.507439230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.516094340000000,  0.851021380000000,  0.247220635000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.516094340000000,  0.851021380000000,  0.747220635000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.286029840000000,  0.543249120000000,  0.271909240000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.286029840000000,  0.543249120000000,  0.771909240000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.300075170000000,  0.631527910000000,  0.030845720000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.300075170000000,  0.631527910000000,  0.530845720000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.032139420000000,  0.721963160000000,  0.007439230000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.032139420000000,  0.721963160000000,  0.507439230000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.324804260000000,  0.900197870000000,  0.346311580000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.324804260000000,  0.900197870000000,  0.846311580000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.213970160000000,  0.043249120000000,  0.021909240000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.213970160000000,  0.043249120000000,  0.521909240000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.467860580000000,  0.221963160000000,  0.257439230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.467860580000000,  0.221963160000000,  0.757439230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.824804260000000,  0.599802130000000,  0.346311580000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.824804260000000,  0.599802130000000,  0.846311580000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.175195740000000,  0.400197870000000,  0.096311580000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.175195740000000,  0.400197870000000,  0.596311580000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.983905660000000,  0.351021380000000,  0.497220635000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.983905660000000,  0.351021380000000,  0.997220635000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.014896980000000,  0.937546440000000,  0.191274605000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.014896980000000,  0.937546440000000,  0.691274605000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.699924830000000,  0.368472090000000,  0.280845720000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.699924830000000,  0.368472090000000,  0.780845720000000 ]    mass: 15.999400    reduced_to: 65  - 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