# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec78a5c2-c380-460f-b2cd-8dd5e97bef06/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 TeHO3 / Pna2_1 (33) / materials id 625630](https://mdr.nims.go.jp/datasets/b18e3360-3ce1-4652-aac3-54c01c310156)

## 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:  - [    12.011014879999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.031629840000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.730301010000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.611757310000000,  0.034282600000000,  0.019042680000000 ]    mass: 127.600000  - symbol: Te # 2    coordinates: [  0.388242690000000,  0.965717400000000,  0.519042680000000 ]    mass: 127.600000  - symbol: Te # 3    coordinates: [  0.888242690000000,  0.534282600000000,  0.519042680000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.111757310000000,  0.465717400000000,  0.019042680000000 ]    mass: 127.600000  - symbol: Te # 5    coordinates: [  0.939724580000000,  0.141151000000000,  0.147258610000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.060275420000000,  0.858849000000000,  0.647258610000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.560275420000000,  0.641151000000000,  0.647258610000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.439724580000000,  0.358849000000000,  0.147258610000000 ]    mass: 127.600000  - symbol: H  # 9    coordinates: [  0.754170970000000,  0.879001910000000,  0.298300660000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.245829030000000,  0.120998090000000,  0.798300660000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.745829030000000,  0.379001910000000,  0.798300660000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.254170970000000,  0.620998090000000,  0.298300660000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.724611380000000,  0.108843540000000,  0.601734920000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.275388620000000,  0.891156460000000,  0.101734920000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.775388620000000,  0.608843540000000,  0.101734920000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.224611380000000,  0.391156460000000,  0.601734920000000 ]    mass: 1.007940  - symbol: O  # 17    coordinates: [  0.736414570000000,  0.002166320000000,  0.283982610000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.263585430000000,  0.997833680000000,  0.783982610000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.763585430000000,  0.502166320000000,  0.783982610000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.236414570000000,  0.497833680000000,  0.283982610000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.952565450000000,  0.048128240000000,  0.514765330000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.047434550000000,  0.951871760000000,  0.014765330000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.547434550000000,  0.548128240000000,  0.014765330000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.452565450000000,  0.451871760000000,  0.514765330000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.350843180000000,  0.162692490000000,  0.326097750000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.649156820000000,  0.837307510000000,  0.826097750000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.149156820000000,  0.662692490000000,  0.826097750000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.850843180000000,  0.337307510000000,  0.326097750000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.482876380000000,  0.095073230000000,  0.783433450000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.517123620000000,  0.904926770000000,  0.283433450000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.017123620000000,  0.595073230000000,  0.283433450000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.982876380000000,  0.404926770000000,  0.783433450000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.578865200000000,  0.236248400000000,  0.221863650000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.421134800000000,  0.763751600000000,  0.721863650000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.921134800000000,  0.736248400000000,  0.721863650000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.078865200000000,  0.263751600000000,  0.221863650000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.711627890000000,  0.167809990000000,  0.787247980000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.288372110000000,  0.832190010000000,  0.287247980000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.788372110000000,  0.667809990000000,  0.287247980000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.211627890000000,  0.332190010000000,  0.787247980000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.083256911259442,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.124507730052460,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.211403037118773 ] # c*unit_cell:  lattice:  - [    12.011014879999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.031629840000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.730301010000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.611757310000000,  0.034282600000000,  0.019042680000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.388242690000000,  0.965717400000000,  0.519042680000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 3    coordinates: [  0.888242690000000,  0.534282600000000,  0.519042680000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.111757310000000,  0.465717400000000,  0.019042680000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.939724580000000,  0.141151000000000,  0.147258610000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.060275420000000,  0.858849000000000,  0.647258610000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 7    coordinates: [  0.560275420000000,  0.641151000000000,  0.647258610000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.439724580000000,  0.358849000000000,  0.147258610000000 ]    mass: 127.600000    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.754170970000000,  0.879001910000000,  0.298300660000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.245829030000000,  0.120998090000000,  0.798300660000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.745829030000000,  0.379001910000000,  0.798300660000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.254170970000000,  0.620998090000000,  0.298300660000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.724611380000000,  0.108843540000000,  0.601734920000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.275388620000000,  0.891156460000000,  0.101734920000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.775388620000000,  0.608843540000000,  0.101734920000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.224611380000000,  0.391156460000000,  0.601734920000000 ]    mass: 1.007940    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.736414570000000,  0.002166320000000,  0.283982610000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.263585430000000,  0.997833680000000,  0.783982610000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.763585430000000,  0.502166320000000,  0.783982610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.236414570000000,  0.497833680000000,  0.283982610000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.952565450000000,  0.048128240000000,  0.514765330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.047434550000000,  0.951871760000000,  0.014765330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.547434550000000,  0.548128240000000,  0.014765330000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.452565450000000,  0.451871760000000,  0.514765330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.350843180000000,  0.162692490000000,  0.326097750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.649156820000000,  0.837307510000000,  0.826097750000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.149156820000000,  0.662692490000000,  0.826097750000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.850843180000000,  0.337307510000000,  0.326097750000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.482876380000000,  0.095073230000000,  0.783433450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.517123620000000,  0.904926770000000,  0.283433450000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.017123620000000,  0.595073230000000,  0.283433450000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.982876380000000,  0.404926770000000,  0.783433450000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.578865200000000,  0.236248400000000,  0.221863650000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.421134800000000,  0.763751600000000,  0.721863650000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.921134800000000,  0.736248400000000,  0.721863650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.078865200000000,  0.263751600000000,  0.221863650000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.711627890000000,  0.167809990000000,  0.787247980000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.288372110000000,  0.832190010000000,  0.287247980000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.788372110000000,  0.667809990000000,  0.287247980000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.211627890000000,  0.332190010000000,  0.787247980000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    12.011014879999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.031629840000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.460602020000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.611757310000000,  0.034282600000000,  0.009521340000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.611757310000000,  0.034282600000000,  0.509521340000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 3    coordinates: [  0.388242690000000,  0.965717400000000,  0.259521340000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.388242690000000,  0.965717400000000,  0.759521340000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 5    coordinates: [  0.888242690000000,  0.534282600000000,  0.259521340000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.888242690000000,  0.534282600000000,  0.759521340000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 7    coordinates: [  0.111757310000000,  0.465717400000000,  0.009521340000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.111757310000000,  0.465717400000000,  0.509521340000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 9    coordinates: [  0.939724580000000,  0.141151000000000,  0.073629305000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.939724580000000,  0.141151000000000,  0.573629305000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 11    coordinates: [  0.060275420000000,  0.858849000000000,  0.323629305000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.060275420000000,  0.858849000000000,  0.823629305000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 13    coordinates: [  0.560275420000000,  0.641151000000000,  0.323629305000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.560275420000000,  0.641151000000000,  0.823629305000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 15    coordinates: [  0.439724580000000,  0.358849000000000,  0.073629305000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.439724580000000,  0.358849000000000,  0.573629305000000 ]    mass: 127.600000    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.754170970000000,  0.879001910000000,  0.149150330000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.754170970000000,  0.879001910000000,  0.649150330000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.245829030000000,  0.120998090000000,  0.399150330000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.245829030000000,  0.120998090000000,  0.899150330000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.745829030000000,  0.379001910000000,  0.399150330000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.745829030000000,  0.379001910000000,  0.899150330000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.254170970000000,  0.620998090000000,  0.149150330000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.254170970000000,  0.620998090000000,  0.649150330000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.724611380000000,  0.108843540000000,  0.300867460000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.724611380000000,  0.108843540000000,  0.800867460000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.275388620000000,  0.891156460000000,  0.050867460000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.275388620000000,  0.891156460000000,  0.550867460000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.775388620000000,  0.608843540000000,  0.050867460000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.775388620000000,  0.608843540000000,  0.550867460000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.224611380000000,  0.391156460000000,  0.300867460000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.224611380000000,  0.391156460000000,  0.800867460000000 ]    mass: 1.007940    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.736414570000000,  0.002166320000000,  0.141991305000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.736414570000000,  0.002166320000000,  0.641991305000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.263585430000000,  0.997833680000000,  0.391991305000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.263585430000000,  0.997833680000000,  0.891991305000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.763585430000000,  0.502166320000000,  0.391991305000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.763585430000000,  0.502166320000000,  0.891991305000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.236414570000000,  0.497833680000000,  0.141991305000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.236414570000000,  0.497833680000000,  0.641991305000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.952565450000000,  0.048128240000000,  0.257382665000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.952565450000000,  0.048128240000000,  0.757382665000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.047434550000000,  0.951871760000000,  0.007382665000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.047434550000000,  0.951871760000000,  0.507382665000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.547434550000000,  0.548128240000000,  0.007382665000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.547434550000000,  0.548128240000000,  0.507382665000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.452565450000000,  0.451871760000000,  0.257382665000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.452565450000000,  0.451871760000000,  0.757382665000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.350843180000000,  0.162692490000000,  0.163048875000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.350843180000000,  0.162692490000000,  0.663048875000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.649156820000000,  0.837307510000000,  0.413048875000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.649156820000000,  0.837307510000000,  0.913048875000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.149156820000000,  0.662692490000000,  0.413048875000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.149156820000000,  0.662692490000000,  0.913048875000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.850843180000000,  0.337307510000000,  0.163048875000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.850843180000000,  0.337307510000000,  0.663048875000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.482876380000000,  0.095073230000000,  0.391716725000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.482876380000000,  0.095073230000000,  0.891716725000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.517123620000000,  0.904926770000000,  0.141716725000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.517123620000000,  0.904926770000000,  0.641716725000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.017123620000000,  0.595073230000000,  0.141716725000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.017123620000000,  0.595073230000000,  0.641716725000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.982876380000000,  0.404926770000000,  0.391716725000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.982876380000000,  0.404926770000000,  0.891716725000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.578865200000000,  0.236248400000000,  0.110931825000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.578865200000000,  0.236248400000000,  0.610931825000000 ]    mass: 15.999400    reduced_to: 65  - 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