# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1884360f-e11d-4dbd-b530-61405635f601/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 ZnSeO3 / Pbca (61) / materials id 5338](https://mdr.nims.go.jp/datasets/efe9ea3e-7a1f-4aec-8711-acc8a5cbf5bf)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.191683160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.976418410000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.253173850000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.519228050000000,  0.908380030000000,  0.653735170000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.019228050000000,  0.591619970000000,  0.346264830000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.980771950000000,  0.091619970000000,  0.153735170000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.480771950000000,  0.408380030000000,  0.846264830000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.480771950000000,  0.091619970000000,  0.346264830000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.980771950000000,  0.408380030000000,  0.653735170000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.019228050000000,  0.908380030000000,  0.846264830000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.519228050000000,  0.591619970000000,  0.153735170000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.155172030000000,  0.933299990000000,  0.466439020000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.655172030000000,  0.566700010000000,  0.533560980000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.344827970000000,  0.066700010000000,  0.966439020000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.844827970000000,  0.433299990000000,  0.033560980000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.844827970000000,  0.066700010000000,  0.533560980000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.344827970000000,  0.433299990000000,  0.466439020000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.655172030000000,  0.933299990000000,  0.033560980000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.155172030000000,  0.566700010000000,  0.966439020000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.296359320000000,  0.768779250000000,  0.037805750000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.796359320000000,  0.731220750000000,  0.962194250000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.203640680000000,  0.231220750000000,  0.537805750000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.703640680000000,  0.268779250000000,  0.462194250000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.703640680000000,  0.231220750000000,  0.962194250000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.203640680000000,  0.268779250000000,  0.037805750000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.796359320000000,  0.768779250000000,  0.462194250000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.296359320000000,  0.731220750000000,  0.537805750000000 ]    mass: 15.999400  - symbol: Zn # 25    coordinates: [  0.364627390000000,  0.594888420000000,  0.391606310000000 ]    mass: 65.380000  - symbol: Zn # 26    coordinates: [  0.864627390000000,  0.905111580000000,  0.608393690000000 ]    mass: 65.380000  - symbol: Zn # 27    coordinates: [  0.135372610000000,  0.405111580000000,  0.891606310000000 ]    mass: 65.380000  - symbol: Zn # 28    coordinates: [  0.635372610000000,  0.094888420000000,  0.108393690000000 ]    mass: 65.380000  - symbol: Zn # 29    coordinates: [  0.635372610000000,  0.405111580000000,  0.608393690000000 ]    mass: 65.380000  - symbol: Zn # 30    coordinates: [  0.135372610000000,  0.094888420000000,  0.391606310000000 ]    mass: 65.380000  - symbol: Zn # 31    coordinates: [  0.864627390000000,  0.594888420000000,  0.108393690000000 ]    mass: 65.380000  - symbol: Zn # 32    coordinates: [  0.364627390000000,  0.905111580000000,  0.891606310000000 ]    mass: 65.380000  - symbol: Se # 33    coordinates: [  0.391223850000000,  0.644082370000000,  0.955376720000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.891223850000000,  0.855917630000000,  0.044623280000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.108776150000000,  0.355917630000000,  0.455376720000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.608776150000000,  0.144082370000000,  0.544623280000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.608776150000000,  0.355917630000000,  0.044623280000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.108776150000000,  0.144082370000000,  0.955376720000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.891223850000000,  0.644082370000000,  0.544623280000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.391223850000000,  0.855917630000000,  0.455376720000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.161506972201078,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.083497416820794,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.137870678503039 ] # c*unit_cell:  lattice:  - [     6.191683160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.976418410000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.253173850000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.519228050000000,  0.908380030000000,  0.653735170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.019228050000000,  0.591619970000000,  0.346264830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.980771950000000,  0.091619970000000,  0.153735170000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.480771950000000,  0.408380030000000,  0.846264830000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.480771950000000,  0.091619970000000,  0.346264830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.980771950000000,  0.408380030000000,  0.653735170000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.019228050000000,  0.908380030000000,  0.846264830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.519228050000000,  0.591619970000000,  0.153735170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.155172030000000,  0.933299990000000,  0.466439020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.655172030000000,  0.566700010000000,  0.533560980000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.344827970000000,  0.066700010000000,  0.966439020000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.844827970000000,  0.433299990000000,  0.033560980000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.844827970000000,  0.066700010000000,  0.533560980000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.344827970000000,  0.433299990000000,  0.466439020000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.655172030000000,  0.933299990000000,  0.033560980000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.155172030000000,  0.566700010000000,  0.966439020000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.296359320000000,  0.768779250000000,  0.037805750000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.796359320000000,  0.731220750000000,  0.962194250000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.203640680000000,  0.231220750000000,  0.537805750000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.703640680000000,  0.268779250000000,  0.462194250000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.703640680000000,  0.231220750000000,  0.962194250000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.203640680000000,  0.268779250000000,  0.037805750000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.796359320000000,  0.768779250000000,  0.462194250000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.296359320000000,  0.731220750000000,  0.537805750000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Zn # 25    coordinates: [  0.364627390000000,  0.594888420000000,  0.391606310000000 ]    mass: 65.380000    reduced_to: 25  - symbol: Zn # 26    coordinates: [  0.864627390000000,  0.905111580000000,  0.608393690000000 ]    mass: 65.380000    reduced_to: 26  - symbol: Zn # 27    coordinates: [  0.135372610000000,  0.405111580000000,  0.891606310000000 ]    mass: 65.380000    reduced_to: 27  - symbol: Zn # 28    coordinates: [  0.635372610000000,  0.094888420000000,  0.108393690000000 ]    mass: 65.380000    reduced_to: 28  - symbol: Zn # 29    coordinates: [  0.635372610000000,  0.405111580000000,  0.608393690000000 ]    mass: 65.380000    reduced_to: 29  - symbol: Zn # 30    coordinates: [  0.135372610000000,  0.094888420000000,  0.391606310000000 ]    mass: 65.380000    reduced_to: 30  - symbol: Zn # 31    coordinates: [  0.864627390000000,  0.594888420000000,  0.108393690000000 ]    mass: 65.380000    reduced_to: 31  - symbol: Zn # 32    coordinates: [  0.364627390000000,  0.905111580000000,  0.891606310000000 ]    mass: 65.380000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.391223850000000,  0.644082370000000,  0.955376720000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.891223850000000,  0.855917630000000,  0.044623280000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.108776150000000,  0.355917630000000,  0.455376720000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.608776150000000,  0.144082370000000,  0.544623280000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.608776150000000,  0.355917630000000,  0.044623280000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.108776150000000,  0.144082370000000,  0.955376720000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.891223850000000,  0.644082370000000,  0.544623280000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.391223850000000,  0.855917630000000,  0.455376720000000 ]    mass: 78.960000    reduced_to: 40supercell:  lattice:  - [    12.383366320000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.976418410000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.253173850000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.259614025000000,  0.908380030000000,  0.653735170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.759614025000000,  0.908380030000000,  0.653735170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.009614025000000,  0.591619970000000,  0.346264830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.509614025000000,  0.591619970000000,  0.346264830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.490385975000000,  0.091619970000000,  0.153735170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.990385975000000,  0.091619970000000,  0.153735170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.240385975000000,  0.408380030000000,  0.846264830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.740385975000000,  0.408380030000000,  0.846264830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.240385975000000,  0.091619970000000,  0.346264830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.740385975000000,  0.091619970000000,  0.346264830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.490385975000000,  0.408380030000000,  0.653735170000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.990385975000000,  0.408380030000000,  0.653735170000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.009614025000000,  0.908380030000000,  0.846264830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.509614025000000,  0.908380030000000,  0.846264830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.259614025000000,  0.591619970000000,  0.153735170000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.759614025000000,  0.591619970000000,  0.153735170000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.077586015000000,  0.933299990000000,  0.466439020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.577586015000000,  0.933299990000000,  0.466439020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.327586015000000,  0.566700010000000,  0.533560980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.827586015000000,  0.566700010000000,  0.533560980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.172413985000000,  0.066700010000000,  0.966439020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.672413985000000,  0.066700010000000,  0.966439020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.422413985000000,  0.433299990000000,  0.033560980000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.922413985000000,  0.433299990000000,  0.033560980000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.422413985000000,  0.066700010000000,  0.533560980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.922413985000000,  0.066700010000000,  0.533560980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.172413985000000,  0.433299990000000,  0.466439020000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.672413985000000,  0.433299990000000,  0.466439020000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.327586015000000,  0.933299990000000,  0.033560980000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.827586015000000,  0.933299990000000,  0.033560980000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.077586015000000,  0.566700010000000,  0.966439020000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.577586015000000,  0.566700010000000,  0.966439020000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.148179660000000,  0.768779250000000,  0.037805750000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.648179660000000,  0.768779250000000,  0.037805750000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.398179660000000,  0.731220750000000,  0.962194250000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.898179660000000,  0.731220750000000,  0.962194250000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.101820340000000,  0.231220750000000,  0.537805750000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.601820340000000,  0.231220750000000,  0.537805750000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.351820340000000,  0.268779250000000,  0.462194250000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.851820340000000,  0.268779250000000,  0.462194250000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.351820340000000,  0.231220750000000,  0.962194250000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.851820340000000,  0.231220750000000,  0.962194250000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.101820340000000,  0.268779250000000,  0.037805750000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.601820340000000,  0.268779250000000,  0.037805750000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.398179660000000,  0.768779250000000,  0.462194250000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.898179660000000,  0.768779250000000,  0.462194250000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.148179660000000,  0.731220750000000,  0.537805750000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.648179660000000,  0.731220750000000,  0.537805750000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Zn # 49    coordinates: [  0.182313695000000,  0.594888420000000,  0.391606310000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 50    coordinates: [  0.682313695000000,  0.594888420000000,  0.391606310000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 51    coordinates: [  0.432313695000000,  0.905111580000000,  0.608393690000000 ]    mass: 65.380000    reduced_to: 51  - symbol: Zn # 52    coordinates: [  0.932313695000000,  0.905111580000000,  0.608393690000000 ]    mass: 65.380000    reduced_to: 51  - symbol: Zn # 53    coordinates: [  0.067686305000000,  0.405111580000000,  0.891606310000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 54    coordinates: [  0.567686305000000,  0.405111580000000,  0.891606310000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 55    coordinates: [  0.317686305000000,  0.094888420000000,  0.108393690000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 56    coordinates: [  0.817686305000000,  0.094888420000000,  0.108393690000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 57    coordinates: [  0.317686305000000,  0.405111580000000,  0.608393690000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 58    coordinates: [  0.817686305000000,  0.405111580000000,  0.608393690000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 59    coordinates: [  0.067686305000000,  0.094888420000000,  0.391606310000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Zn # 60    coordinates: [  0.567686305000000,  0.094888420000000,  0.391606310000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Zn # 61    coordinates: [  0.432313695000000,  0.594888420000000,  0.108393690000000 ]    mass: 65.380000    reduced_to: 61  - symbol: Zn # 62    coordinates: [  0.932313695000000,  0.594888420000000,  0.108393690000000 ]    mass: 65.380000    reduced_to: 61  - symbol: Zn # 63    coordinates: [  0.182313695000000,  0.905111580000000,  0.891606310000000 ]    mass: 65.380000    reduced_to: 63  - symbol: Zn # 64    coordinates: [  0.682313695000000,  0.905111580000000,  0.891606310000000 ]    mass: 65.380000    reduced_to: 63  - symbol: Se # 65    coordinates: [  0.195611925000000,  0.644082370000000,  0.955376720000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 66    coordinates: [  0.695611925000000,  0.644082370000000,  0.955376720000000 ]    mass: 78.960000    reduced_to: 65  - 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