# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69dfceed-2ff8-4c5b-9791-34698277056d/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 K3InF6 / Pn-3 (201) / materials id 27526](https://mdr.nims.go.jp/datasets/ac6d46ce-0df6-4ae1-ba2a-0f1dc3cd979b)

## 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: "Pn-3"  number: 201  Hall_symbol: "P 2 2 3 -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.040194180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.040194180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.040194180000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.972132410000000,  0.800296330000000,  0.711002120000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.711002120000000,  0.972132410000000,  0.800296330000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.800296330000000,  0.711002120000000,  0.972132410000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.800296330000000,  0.288997880000000,  0.027867590000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.288997880000000,  0.972132410000000,  0.199703670000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.711002120000000,  0.027867590000000,  0.199703670000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.199703670000000,  0.288997880000000,  0.972132410000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.288997880000000,  0.027867590000000,  0.800296330000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.199703670000000,  0.711002120000000,  0.027867590000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.027867590000000,  0.800296330000000,  0.288997880000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.972132410000000,  0.199703670000000,  0.288997880000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.027867590000000,  0.199703670000000,  0.711002120000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.527867590000000,  0.699703670000000,  0.788997880000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.788997880000000,  0.527867590000000,  0.699703670000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.699703670000000,  0.788997880000000,  0.527867590000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.699703670000000,  0.211002120000000,  0.472132410000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.211002120000000,  0.527867590000000,  0.300296330000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.788997880000000,  0.472132410000000,  0.300296330000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.300296330000000,  0.211002120000000,  0.527867590000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.211002120000000,  0.472132410000000,  0.699703670000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.300296330000000,  0.788997880000000,  0.472132410000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.472132410000000,  0.699703670000000,  0.211002120000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.527867590000000,  0.300296330000000,  0.211002120000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.472132410000000,  0.300296330000000,  0.788997880000000 ]    mass: 18.998403  - symbol: K  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: In # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 114.818000  - symbol: In # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 114.818000  - symbol: In # 40    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.110617092961603,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.110617092961603,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110617092961603 ] # c*unit_cell:  lattice:  - [     9.040194180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.040194180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.040194180000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.972132410000000,  0.800296330000000,  0.711002120000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.711002120000000,  0.972132410000000,  0.800296330000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.800296330000000,  0.711002120000000,  0.972132410000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.800296330000000,  0.288997880000000,  0.027867590000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.288997880000000,  0.972132410000000,  0.199703670000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.711002120000000,  0.027867590000000,  0.199703670000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.199703670000000,  0.288997880000000,  0.972132410000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.288997880000000,  0.027867590000000,  0.800296330000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.199703670000000,  0.711002120000000,  0.027867590000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.027867590000000,  0.800296330000000,  0.288997880000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.972132410000000,  0.199703670000000,  0.288997880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.027867590000000,  0.199703670000000,  0.711002120000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.527867590000000,  0.699703670000000,  0.788997880000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.788997880000000,  0.527867590000000,  0.699703670000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.699703670000000,  0.788997880000000,  0.527867590000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.699703670000000,  0.211002120000000,  0.472132410000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.211002120000000,  0.527867590000000,  0.300296330000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.788997880000000,  0.472132410000000,  0.300296330000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.300296330000000,  0.211002120000000,  0.527867590000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.211002120000000,  0.472132410000000,  0.699703670000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.300296330000000,  0.788997880000000,  0.472132410000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.472132410000000,  0.699703670000000,  0.211002120000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.527867590000000,  0.300296330000000,  0.211002120000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.472132410000000,  0.300296330000000,  0.788997880000000 ]    mass: 18.998403    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 36  - symbol: In # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 38  - symbol: In # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 39  - symbol: In # 40    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 40supercell:  lattice:  - [     9.040194180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.040194180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.040194180000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.972132410000000,  0.800296330000000,  0.711002120000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.711002120000000,  0.972132410000000,  0.800296330000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.800296330000000,  0.711002120000000,  0.972132410000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.800296330000000,  0.288997880000000,  0.027867590000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.288997880000000,  0.972132410000000,  0.199703670000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.711002120000000,  0.027867590000000,  0.199703670000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.199703670000000,  0.288997880000000,  0.972132410000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.288997880000000,  0.027867590000000,  0.800296330000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.199703670000000,  0.711002120000000,  0.027867590000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.027867590000000,  0.800296330000000,  0.288997880000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.972132410000000,  0.199703670000000,  0.288997880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.027867590000000,  0.199703670000000,  0.711002120000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.527867590000000,  0.699703670000000,  0.788997880000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.788997880000000,  0.527867590000000,  0.699703670000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.699703670000000,  0.788997880000000,  0.527867590000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.699703670000000,  0.211002120000000,  0.472132410000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.211002120000000,  0.527867590000000,  0.300296330000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.788997880000000,  0.472132410000000,  0.300296330000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.300296330000000,  0.211002120000000,  0.527867590000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.211002120000000,  0.472132410000000,  0.699703670000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.300296330000000,  0.788997880000000,  0.472132410000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.472132410000000,  0.699703670000000,  0.211002120000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.527867590000000,  0.300296330000000,  0.211002120000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.472132410000000,  0.300296330000000,  0.788997880000000 ]    mass: 18.998403    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 36  - symbol: In # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 38  - symbol: In # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 39  - symbol: In # 40    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1103900600000000, -0.0157833300000000,  0.0129536300000000 ]  - [   0.0061857900000000, -0.0087867400000000, -0.0035687300000000 ]  - [  -0.0001556400000000,  0.0025317900000000, -0.0088212300000000 ]  - [  -0.0003759400000000,  0.0000096800000000, -0.0004104000000000 ]  - [   0.0005278000000000,  0.0004119300000000, -0.0001704100000000 ]  - [  -0.0001311400000000, -0.0004701000000000, -0.0001628200000000 ]  - [  -0.0000849200000000,  0.0001561900000000,  0.0004690900000000 ]  - [   0.0018966500000000,  0.0026470900000000,  0.0005722700000000 ]  - [   0.0004231600000000, -0.0004338600000000,  0.0026428900000000 ]  - [  -0.0011630000000000, -0.0000672800000000, -0.0007029500000000 ]  - [  -0.0009239100000000,  0.0004673800000000, -0.0004890400000000 ]  - [  -0.0012183200000000,  0.0008443600000000,  0.0001355100000000 ]  - [   0.0054026200000000,  0.0004497300000000, -0.0004122200000000 ]  - [   0.0002991500000000,  0.0089822700000000,  0.0011772200000000 ]  - [   0.0065560800000000, -0.0005459000000000,  0.0089492600000000 ]  - [  -0.0001602900000000, -0.0000335300000000,  0.0004623800000000 ]  - [   0.0001074300000000, -0.0004550900000000, -0.0000712300000000 ]  - [  -0.0004470900000000,  0.0004516200000000,  0.0000624700000000 ]  - [   0.0007242800000000,  0.0001081600000000, -0.0004625300000000 ]  - [   0.0005925400000000, -0.0025953100000000, -0.0001041900000000 ]  - [   0.0020161100000000, -0.0000760300000000, -0.0025940900000000 ]  - [   0.0015868800000000, -0.0001815600000000, -0.0000654200000000 ]  - [   0.0005853300000000, -0.0000077700000000,  0.0000522500000000 ]  - [   0.0016001800000000,  0.0001922300000000,  0.0001031800000000 ]  - [   0.0023688700000000, -0.0007649600000000, -0.0012296500000000 ]  - [  -0.0017236800000000, -0.0003499000000000, -0.0001841100000000 ]  - [  -0.0002716400000000, -0.0000736300000000,  0.0000746200000000 ]  - [   0.0119233000000000, -0.0019166800000000,  0.0015345600000000 ]  - [   0.0004419600000000,  0.0002530500000000, -0.0000752200000000 ]  - [   0.0004429500000000,  0.0000203200000000, -0.0002197600000000 ]  - [  -0.0020243200000000,  0.0001158200000000,  0.0004719700000000 ]  - 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