# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/588b26e5-1bd9-4d1e-9614-0ebf2cb1b32a/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 KGa(Te3O7)2 / Pa-3 (205) / materials id 559730](https://mdr.nims.go.jp/datasets/7ec93ac5-7bc7-48f9-ad21-21f8decbec4b)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.840634509999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.840634509999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.840634509999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Ga # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Te # 9    coordinates: [  0.490890390000000,  0.236827350000000,  0.265978470000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.990890390000000,  0.236827350000000,  0.234021530000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.263172650000000,  0.765978470000000,  0.490890390000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.763172650000000,  0.734021530000000,  0.509109610000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.236827350000000,  0.265978470000000,  0.490890390000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.236827350000000,  0.234021530000000,  0.990890390000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.765978470000000,  0.490890390000000,  0.263172650000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.265978470000000,  0.490890390000000,  0.236827350000000 ]    mass: 127.600000  - symbol: Te # 17    coordinates: [  0.734021530000000,  0.509109610000000,  0.763172650000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.490890390000000,  0.263172650000000,  0.765978470000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.265978470000000,  0.009109610000000,  0.736827350000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.509109610000000,  0.736827350000000,  0.234021530000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.234021530000000,  0.990890390000000,  0.236827350000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.763172650000000,  0.765978470000000,  0.009109610000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.736827350000000,  0.234021530000000,  0.509109610000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.765978470000000,  0.009109610000000,  0.763172650000000 ]    mass: 127.600000  - symbol: Te # 25    coordinates: [  0.990890390000000,  0.263172650000000,  0.734021530000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.234021530000000,  0.509109610000000,  0.736827350000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.734021530000000,  0.990890390000000,  0.263172650000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.009109610000000,  0.763172650000000,  0.765978470000000 ]    mass: 127.600000  - symbol: Te # 29    coordinates: [  0.263172650000000,  0.734021530000000,  0.990890390000000 ]    mass: 127.600000  - symbol: Te # 30    coordinates: [  0.009109610000000,  0.736827350000000,  0.265978470000000 ]    mass: 127.600000  - symbol: Te # 31    coordinates: [  0.509109610000000,  0.763172650000000,  0.734021530000000 ]    mass: 127.600000  - symbol: Te # 32    coordinates: [  0.736827350000000,  0.265978470000000,  0.009109610000000 ]    mass: 127.600000  - symbol: O  # 33    coordinates: [  0.374363940000000,  0.887798610000000,  0.810083380000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.125636060000000,  0.112201390000000,  0.310083380000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.627161210000000,  0.931149920000000,  0.386998450000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.612201390000000,  0.310083380000000,  0.374363940000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.125636060000000,  0.387798610000000,  0.810083380000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.625636060000000,  0.387798610000000,  0.689916620000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.931149920000000,  0.113001550000000,  0.127161210000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.874363940000000,  0.612201390000000,  0.189916620000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.127161210000000,  0.931149920000000,  0.113001550000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.568850080000000,  0.613001550000000,  0.127161210000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.810083380000000,  0.374363940000000,  0.887798610000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.386998450000000,  0.627161210000000,  0.931149920000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.647791710000000,  0.647791710000000,  0.647791710000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.887798610000000,  0.810083380000000,  0.374363940000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.372838790000000,  0.068850080000000,  0.613001550000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.372838790000000,  0.431149920000000,  0.113001550000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.387798610000000,  0.810083380000000,  0.125636060000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.068850080000000,  0.886998450000000,  0.872838790000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.568850080000000,  0.886998450000000,  0.627161210000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.352208290000000,  0.147791710000000,  0.852208290000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.872838790000000,  0.431149920000000,  0.386998450000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.431149920000000,  0.386998450000000,  0.872838790000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.647791710000000,  0.852208290000000,  0.147791710000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.931149920000000,  0.386998450000000,  0.627161210000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.874363940000000,  0.887798610000000,  0.689916620000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.625636060000000,  0.112201390000000,  0.189916620000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.068850080000000,  0.613001550000000,  0.372838790000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.887798610000000,  0.689916620000000,  0.874363940000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.310083380000000,  0.374363940000000,  0.612201390000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.689916620000000,  0.874363940000000,  0.887798610000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.872838790000000,  0.068850080000000,  0.886998450000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.612201390000000,  0.189916620000000,  0.874363940000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.352208290000000,  0.352208290000000,  0.352208290000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.387798610000000,  0.689916620000000,  0.625636060000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.627161210000000,  0.568850080000000,  0.886998450000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.189916620000000,  0.874363940000000,  0.612201390000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.147791710000000,  0.852208290000000,  0.352208290000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.613001550000000,  0.372838790000000,  0.068850080000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.689916620000000,  0.625636060000000,  0.387798610000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.112201390000000,  0.310083380000000,  0.125636060000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.810083380000000,  0.125636060000000,  0.387798610000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.431149920000000,  0.113001550000000,  0.372838790000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.112201390000000,  0.189916620000000,  0.625636060000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.613001550000000,  0.127161210000000,  0.568850080000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.113001550000000,  0.127161210000000,  0.931149920000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.189916620000000,  0.625636060000000,  0.112201390000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.310083380000000,  0.125636060000000,  0.112201390000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.852208290000000,  0.352208290000000,  0.147791710000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.374363940000000,  0.612201390000000,  0.310083380000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.113001550000000,  0.372838790000000,  0.431149920000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.386998450000000,  0.872838790000000,  0.431149920000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.147791710000000,  0.647791710000000,  0.852208290000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.852208290000000,  0.147791710000000,  0.647791710000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.127161210000000,  0.568850080000000,  0.613001550000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.886998450000000,  0.627161210000000,  0.568850080000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.886998450000000,  0.872838790000000,  0.068850080000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.092245522997528,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.092245522997528,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.092245522997528 ] # c*unit_cell:  lattice:  - [    10.840634509999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.840634509999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.840634509999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.490890390000000,  0.236827350000000,  0.265978470000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.990890390000000,  0.236827350000000,  0.234021530000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.263172650000000,  0.765978470000000,  0.490890390000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.763172650000000,  0.734021530000000,  0.509109610000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.236827350000000,  0.265978470000000,  0.490890390000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.236827350000000,  0.234021530000000,  0.990890390000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.765978470000000,  0.490890390000000,  0.263172650000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.265978470000000,  0.490890390000000,  0.236827350000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.734021530000000,  0.509109610000000,  0.763172650000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.490890390000000,  0.263172650000000,  0.765978470000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.265978470000000,  0.009109610000000,  0.736827350000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.509109610000000,  0.736827350000000,  0.234021530000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.234021530000000,  0.990890390000000,  0.236827350000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.763172650000000,  0.765978470000000,  0.009109610000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.736827350000000,  0.234021530000000,  0.509109610000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.765978470000000,  0.009109610000000,  0.763172650000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.990890390000000,  0.263172650000000,  0.734021530000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.234021530000000,  0.509109610000000,  0.736827350000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.734021530000000,  0.990890390000000,  0.263172650000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.009109610000000,  0.763172650000000,  0.765978470000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 29    coordinates: [  0.263172650000000,  0.734021530000000,  0.990890390000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.009109610000000,  0.736827350000000,  0.265978470000000 ]    mass: 127.600000    reduced_to: 30  - symbol: Te # 31    coordinates: [  0.509109610000000,  0.763172650000000,  0.734021530000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.736827350000000,  0.265978470000000,  0.009109610000000 ]    mass: 127.600000    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.374363940000000,  0.887798610000000,  0.810083380000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.125636060000000,  0.112201390000000,  0.310083380000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.627161210000000,  0.931149920000000,  0.386998450000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.612201390000000,  0.310083380000000,  0.374363940000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.125636060000000,  0.387798610000000,  0.810083380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.625636060000000,  0.387798610000000,  0.689916620000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.931149920000000,  0.113001550000000,  0.127161210000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.874363940000000,  0.612201390000000,  0.189916620000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.127161210000000,  0.931149920000000,  0.113001550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.568850080000000,  0.613001550000000,  0.127161210000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.810083380000000,  0.374363940000000,  0.887798610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.386998450000000,  0.627161210000000,  0.931149920000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.647791710000000,  0.647791710000000,  0.647791710000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.887798610000000,  0.810083380000000,  0.374363940000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.372838790000000,  0.068850080000000,  0.613001550000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.372838790000000,  0.431149920000000,  0.113001550000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.387798610000000,  0.810083380000000,  0.125636060000000 ]    mass: 15.999400    reduced_to: 49  - 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