# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fbb71f44-279b-4941-9e67-571285b5b2db/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 K3PSe16 / Fd-3 (203) / materials id 29947](https://mdr.nims.go.jp/datasets/9f62391e-cf67-4af6-b854-13a9099e8358)

## 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: "Fd-3"  number: 203  Hall_symbol: "F 2 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     8.136069044999999,     8.136069044999999 ] # a  - [     8.136069044999999,     0.000000000000000,     8.136069044999999 ] # b  - [     8.136069044999999,     8.136069044999999,     0.000000000000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Se # 9    coordinates: [  0.324323040000000,  0.158755920000000,  0.946525960000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.946525960000000,  0.158755920000000,  0.570395080000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.946525960000000,  0.570395080000000,  0.324323040000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.570395080000000,  0.324323040000000,  0.946525960000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.158755920000000,  0.324323040000000,  0.570395080000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.158755920000000,  0.570395080000000,  0.946525960000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.570395080000000,  0.158755920000000,  0.324323040000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.324323040000000,  0.946525960000000,  0.570395080000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.303474040000000,  0.925676960000000,  0.091244080000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.925676960000000,  0.679604920000000,  0.091244080000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.679604920000000,  0.303474040000000,  0.091244080000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.925676960000000,  0.091244080000000,  0.303474040000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.158755920000000,  0.946525960000000,  0.324323040000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.303474040000000,  0.091244080000000,  0.679604920000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.303474040000000,  0.679604920000000,  0.925676960000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.679604920000000,  0.925676960000000,  0.303474040000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.091244080000000,  0.925676960000000,  0.679604920000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.091244080000000,  0.679604920000000,  0.303474040000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.679604920000000,  0.091244080000000,  0.925676960000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.925676960000000,  0.303474040000000,  0.679604920000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.737017100000000,  0.420994300000000,  0.420994300000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.420994300000000,  0.420994300000000,  0.420994300000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.420994300000000,  0.737017100000000,  0.420994300000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.420994300000000,  0.420994300000000,  0.737017100000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.512982900000000,  0.829005700000000,  0.829005700000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.829005700000000,  0.829005700000000,  0.829005700000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.829005700000000,  0.512982900000000,  0.829005700000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.829005700000000,  0.829005700000000,  0.512982900000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.570395080000000,  0.946525960000000,  0.158755920000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.324323040000000,  0.570395080000000,  0.158755920000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.946525960000000,  0.324323040000000,  0.158755920000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.091244080000000,  0.303474040000000,  0.925676960000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.061454739043454,     0.061454739043454,     0.061454739043454 ] # a*  - [     0.061454739043454,    -0.061454739043454,     0.061454739043454 ] # b*  - [     0.061454739043454,     0.061454739043454,    -0.061454739043454 ] # c*unit_cell:  lattice:  - [    16.272138089999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.272138089999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.272138089999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: K  # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 17    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 18    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 19    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 22    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 23    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 24    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 25    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 28    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 29    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 30    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 31    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: Se # 33    coordinates: [  0.552640940000000,  0.635424500000000,  0.241539480000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.864575500000000,  0.758460520000000,  0.052640940000000 ]    mass: 78.960000    reduced_to: 34  - 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symbol: Se # 51    coordinates: [  0.008460520000000,  0.802640940000000,  0.885424500000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.991539480000000,  0.802640940000000,  0.114575500000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.920994300000000,  0.579005700000000,  0.079005700000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.920994300000000,  0.420994300000000,  0.920994300000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.579005700000000,  0.420994300000000,  0.579005700000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.579005700000000,  0.579005700000000,  0.420994300000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.829005700000000,  0.670994300000000,  0.670994300000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.829005700000000,  0.829005700000000,  0.829005700000000 ]    mass: 78.960000    reduced_to: 58  - 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symbol: Se # 75    coordinates: [  0.197359060000000,  0.885424500000000,  0.991539480000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 76    coordinates: [  0.197359060000000,  0.114575500000000,  0.008460520000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 77    coordinates: [  0.635424500000000,  0.241539480000000,  0.552640940000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 78    coordinates: [  0.885424500000000,  0.991539480000000,  0.197359060000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 79    coordinates: [  0.802640940000000,  0.114575500000000,  0.991539480000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 80    coordinates: [  0.114575500000000,  0.991539480000000,  0.802640940000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 81    coordinates: [  0.802640940000000,  0.885424500000000,  0.008460520000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 82    coordinates: [  0.991539480000000,  0.197359060000000,  0.885424500000000 ]    mass: 78.960000    reduced_to: 50  - 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