# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0cf563b6-422d-41fe-9a0f-2d153cbfc665/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 K2ZnP2O7 / P4_2/mnm (136) / materials id 16695](https://mdr.nims.go.jp/datasets/7726af74-11de-4165-9b0f-30798b275139)

## 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: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.886917880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.886917880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.392729270000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.578885550000000,  0.803744710000000,  0.340400620000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.421114450000000,  0.196255290000000,  0.340400620000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.803744710000000,  0.578885550000000,  0.659599380000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.303744710000000,  0.921114450000000,  0.840400620000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.696255290000000,  0.078885550000000,  0.840400620000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.921114450000000,  0.303744710000000,  0.159599380000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.078885550000000,  0.696255290000000,  0.159599380000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.196255290000000,  0.421114450000000,  0.659599380000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.421114450000000,  0.196255290000000,  0.659599380000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.578885550000000,  0.803744710000000,  0.659599380000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.196255290000000,  0.421114450000000,  0.340400620000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.696255290000000,  0.078885550000000,  0.159599380000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.303744710000000,  0.921114450000000,  0.159599380000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.078885550000000,  0.696255290000000,  0.840400620000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.921114450000000,  0.303744710000000,  0.840400620000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.803744710000000,  0.578885550000000,  0.340400620000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.364191950000000,  0.364191950000000,  0.850347840000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.635808050000000,  0.635808050000000,  0.850347840000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.364191950000000,  0.364191950000000,  0.149652160000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.864191950000000,  0.135808050000000,  0.350347840000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.332631900000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.832631900000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.167368100000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.667368100000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.635808050000000,  0.635808050000000,  0.149652160000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.864191950000000,  0.135808050000000,  0.649652160000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.135808050000000,  0.864191950000000,  0.649652160000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.135808050000000,  0.864191950000000,  0.350347840000000 ]    mass: 15.999400  - symbol: P  # 29    coordinates: [  0.362962000000000,  0.362962000000000,  0.718526390000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.637038000000000,  0.637038000000000,  0.718526390000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.362962000000000,  0.362962000000000,  0.281473610000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.862962000000000,  0.137038000000000,  0.218526390000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.137038000000000,  0.862962000000000,  0.218526390000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.137038000000000,  0.862962000000000,  0.781473610000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.862962000000000,  0.137038000000000,  0.781473610000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.637038000000000,  0.637038000000000,  0.281473610000000 ]    mass: 30.973762  - symbol: K  # 37    coordinates: [  0.816298030000000,  0.816298030000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.183701970000000,  0.183701970000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.316298030000000,  0.683701970000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 40    coordinates: [  0.683701970000000,  0.316298030000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 41    coordinates: [  0.650531040000000,  0.349468960000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 42    coordinates: [  0.150531040000000,  0.150531040000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 43    coordinates: [  0.849468960000000,  0.849468960000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 44    coordinates: [  0.349468960000000,  0.650531040000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Zn # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Zn # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.126792241939763,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.126792241939763,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.087775279856185 ] # c*unit_cell:  lattice:  - [     7.886917880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.886917880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.392729270000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.578885550000000,  0.803744710000000,  0.340400620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.421114450000000,  0.196255290000000,  0.340400620000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.803744710000000,  0.578885550000000,  0.659599380000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.303744710000000,  0.921114450000000,  0.840400620000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.696255290000000,  0.078885550000000,  0.840400620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.921114450000000,  0.303744710000000,  0.159599380000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.078885550000000,  0.696255290000000,  0.159599380000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.196255290000000,  0.421114450000000,  0.659599380000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.421114450000000,  0.196255290000000,  0.659599380000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.578885550000000,  0.803744710000000,  0.659599380000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.196255290000000,  0.421114450000000,  0.340400620000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.696255290000000,  0.078885550000000,  0.159599380000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.303744710000000,  0.921114450000000,  0.159599380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.078885550000000,  0.696255290000000,  0.840400620000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.921114450000000,  0.303744710000000,  0.840400620000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.803744710000000,  0.578885550000000,  0.340400620000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.364191950000000,  0.364191950000000,  0.850347840000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.635808050000000,  0.635808050000000,  0.850347840000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.364191950000000,  0.364191950000000,  0.149652160000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.864191950000000,  0.135808050000000,  0.350347840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.332631900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.832631900000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.167368100000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.667368100000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.635808050000000,  0.635808050000000,  0.149652160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.864191950000000,  0.135808050000000,  0.649652160000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.135808050000000,  0.864191950000000,  0.649652160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.135808050000000,  0.864191950000000,  0.350347840000000 ]    mass: 15.999400    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.362962000000000,  0.362962000000000,  0.718526390000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.637038000000000,  0.637038000000000,  0.718526390000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.362962000000000,  0.362962000000000,  0.281473610000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.862962000000000,  0.137038000000000,  0.218526390000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.137038000000000,  0.862962000000000,  0.218526390000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.137038000000000,  0.862962000000000,  0.781473610000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.862962000000000,  0.137038000000000,  0.781473610000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.637038000000000,  0.637038000000000,  0.281473610000000 ]    mass: 30.973762    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.816298030000000,  0.816298030000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.183701970000000,  0.183701970000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.316298030000000,  0.683701970000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.683701970000000,  0.316298030000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.650531040000000,  0.349468960000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.150531040000000,  0.150531040000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 43    coordinates: [  0.849468960000000,  0.849468960000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.349468960000000,  0.650531040000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 44  - symbol: Zn # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 45  - symbol: Zn # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 46  - symbol: Zn # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 47  - symbol: Zn # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 48supercell:  lattice:  - [     7.886917880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.886917880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.392729270000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.578885550000000,  0.803744710000000,  0.340400620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.421114450000000,  0.196255290000000,  0.340400620000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.803744710000000,  0.578885550000000,  0.659599380000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.303744710000000,  0.921114450000000,  0.840400620000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.696255290000000,  0.078885550000000,  0.840400620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.921114450000000,  0.303744710000000,  0.159599380000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.078885550000000,  0.696255290000000,  0.159599380000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.196255290000000,  0.421114450000000,  0.659599380000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.421114450000000,  0.196255290000000,  0.659599380000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.578885550000000,  0.803744710000000,  0.659599380000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.196255290000000,  0.421114450000000,  0.340400620000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.696255290000000,  0.078885550000000,  0.159599380000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.303744710000000,  0.921114450000000,  0.159599380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.078885550000000,  0.696255290000000,  0.840400620000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.921114450000000,  0.303744710000000,  0.840400620000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.803744710000000,  0.578885550000000,  0.340400620000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.364191950000000,  0.364191950000000,  0.850347840000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.635808050000000,  0.635808050000000,  0.850347840000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.364191950000000,  0.364191950000000,  0.149652160000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.864191950000000,  0.135808050000000,  0.350347840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.332631900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.832631900000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.167368100000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.667368100000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.635808050000000,  0.635808050000000,  0.149652160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.864191950000000,  0.135808050000000,  0.649652160000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.135808050000000,  0.864191950000000,  0.649652160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.135808050000000,  0.864191950000000,  0.350347840000000 ]    mass: 15.999400    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.362962000000000,  0.362962000000000,  0.718526390000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.637038000000000,  0.637038000000000,  0.718526390000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.362962000000000,  0.362962000000000,  0.281473610000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.862962000000000,  0.137038000000000,  0.218526390000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.137038000000000,  0.862962000000000,  0.218526390000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.137038000000000,  0.862962000000000,  0.781473610000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.862962000000000,  0.137038000000000,  0.781473610000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.637038000000000,  0.637038000000000,  0.281473610000000 ]    mass: 30.973762    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.816298030000000,  0.816298030000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.183701970000000,  0.183701970000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.316298030000000,  0.683701970000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.683701970000000,  0.316298030000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.650531040000000,  0.349468960000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.150531040000000,  0.150531040000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 43    coordinates: [  0.849468960000000,  0.849468960000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.349468960000000,  0.650531040000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 44  - symbol: Zn # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 45  - symbol: Zn # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 46  - symbol: Zn # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 47  - symbol: Zn # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 48displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0947662700000000,  0.1063235500000000,  0.0247630600000000 ]  - [   0.0016489000000000, -0.0027295800000000,  0.0007101600000000 ]  - [  -0.0003772900000000,  0.0000004100000000,  0.0009225300000000 ]  - 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