# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ddc376a-7cb8-4535-ae0c-02df1eac1ba8/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 K4GeSe4 / P-43n (218) / materials id 568847](https://mdr.nims.go.jp/datasets/d54e3093-37d7-48b2-89b1-74bdd5a983dd)

## 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: "P-43n"  number: 218  Hall_symbol: "P -4n 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    13.267028959999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.267028959999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.267028959999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.910958730000000,  0.648813880000000,  0.868000940000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.350432390000000,  0.350432390000000,  0.649567610000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.351186120000000,  0.868000940000000,  0.089041270000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.368000940000000,  0.851186120000000,  0.589041270000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.351186120000000,  0.131999060000000,  0.910958730000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.851186120000000,  0.589041270000000,  0.368000940000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.410958730000000,  0.368000940000000,  0.148813880000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.350432390000000,  0.649567610000000,  0.350432390000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.149567610000000,  0.850432390000000,  0.850432390000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.649567610000000,  0.350432390000000,  0.350432390000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.149567610000000,  0.149567610000000,  0.149567610000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.589041270000000,  0.368000940000000,  0.851186120000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.850432390000000,  0.149567610000000,  0.850432390000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.868000940000000,  0.089041270000000,  0.351186120000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.631999060000000,  0.148813880000000,  0.589041270000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.131999060000000,  0.089041270000000,  0.648813880000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.089041270000000,  0.351186120000000,  0.868000940000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.648813880000000,  0.868000940000000,  0.910958730000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.148813880000000,  0.410958730000000,  0.368000940000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.648813880000000,  0.131999060000000,  0.089041270000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.131999060000000,  0.910958730000000,  0.351186120000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.631999060000000,  0.851186120000000,  0.410958730000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.851186120000000,  0.410958730000000,  0.631999060000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.089041270000000,  0.648813880000000,  0.131999060000000 ]    mass: 39.098300  - symbol: K  # 25    coordinates: [  0.148813880000000,  0.589041270000000,  0.631999060000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.368000940000000,  0.148813880000000,  0.410958730000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.589041270000000,  0.631999060000000,  0.148813880000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.649567610000000,  0.649567610000000,  0.649567610000000 ]    mass: 39.098300  - symbol: K  # 29    coordinates: [  0.850432390000000,  0.850432390000000,  0.149567610000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.410958730000000,  0.631999060000000,  0.851186120000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.868000940000000,  0.910958730000000,  0.648813880000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.910958730000000,  0.351186120000000,  0.131999060000000 ]    mass: 39.098300  - symbol: Ge # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 38    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 39    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Se # 41    coordinates: [  0.386265620000000,  0.097954860000000,  0.653134480000000 ]    mass: 78.960000  - symbol: Se # 42    coordinates: [  0.597954860000000,  0.886265620000000,  0.153134480000000 ]    mass: 78.960000  - symbol: Se # 43    coordinates: [  0.346865520000000,  0.613734380000000,  0.097954860000000 ]    mass: 78.960000  - symbol: Se # 44    coordinates: [  0.902045140000000,  0.653134480000000,  0.613734380000000 ]    mass: 78.960000  - symbol: Se # 45    coordinates: [  0.113734380000000,  0.846865520000000,  0.597954860000000 ]    mass: 78.960000  - symbol: Se # 46    coordinates: [  0.113734380000000,  0.153134480000000,  0.402045140000000 ]    mass: 78.960000  - symbol: Se # 47    coordinates: [  0.102820740000000,  0.897179260000000,  0.102820740000000 ]    mass: 78.960000  - symbol: Se # 48    coordinates: [  0.886265620000000,  0.153134480000000,  0.597954860000000 ]    mass: 78.960000  - symbol: Se # 49    coordinates: [  0.346865520000000,  0.386265620000000,  0.902045140000000 ]    mass: 78.960000  - symbol: Se # 50    coordinates: [  0.653134480000000,  0.386265620000000,  0.097954860000000 ]    mass: 78.960000  - symbol: Se # 51    coordinates: [  0.897179260000000,  0.897179260000000,  0.897179260000000 ]    mass: 78.960000  - symbol: Se # 52    coordinates: [  0.402045140000000,  0.886265620000000,  0.846865520000000 ]    mass: 78.960000  - symbol: Se # 53    coordinates: [  0.402045140000000,  0.113734380000000,  0.153134480000000 ]    mass: 78.960000  - symbol: Se # 54    coordinates: [  0.602820740000000,  0.602820740000000,  0.397179260000000 ]    mass: 78.960000  - symbol: Se # 55    coordinates: [  0.153134480000000,  0.597954860000000,  0.886265620000000 ]    mass: 78.960000  - symbol: Se # 56    coordinates: [  0.102820740000000,  0.102820740000000,  0.897179260000000 ]    mass: 78.960000  - symbol: Se # 57    coordinates: [  0.653134480000000,  0.613734380000000,  0.902045140000000 ]    mass: 78.960000  - symbol: Se # 58    coordinates: [  0.097954860000000,  0.653134480000000,  0.386265620000000 ]    mass: 78.960000  - symbol: Se # 59    coordinates: [  0.846865520000000,  0.597954860000000,  0.113734380000000 ]    mass: 78.960000  - symbol: Se # 60    coordinates: [  0.397179260000000,  0.602820740000000,  0.602820740000000 ]    mass: 78.960000  - symbol: Se # 61    coordinates: [  0.846865520000000,  0.402045140000000,  0.886265620000000 ]    mass: 78.960000  - symbol: Se # 62    coordinates: [  0.397179260000000,  0.397179260000000,  0.397179260000000 ]    mass: 78.960000  - symbol: Se # 63    coordinates: [  0.386265620000000,  0.902045140000000,  0.346865520000000 ]    mass: 78.960000  - symbol: Se # 64    coordinates: [  0.097954860000000,  0.346865520000000,  0.613734380000000 ]    mass: 78.960000  - symbol: Se # 65    coordinates: [  0.602820740000000,  0.397179260000000,  0.602820740000000 ]    mass: 78.960000  - symbol: Se # 66    coordinates: [  0.886265620000000,  0.846865520000000,  0.402045140000000 ]    mass: 78.960000  - symbol: Se # 67    coordinates: [  0.613734380000000,  0.097954860000000,  0.346865520000000 ]    mass: 78.960000  - symbol: Se # 68    coordinates: [  0.153134480000000,  0.402045140000000,  0.113734380000000 ]    mass: 78.960000  - symbol: Se # 69    coordinates: [  0.597954860000000,  0.113734380000000,  0.846865520000000 ]    mass: 78.960000  - symbol: Se # 70    coordinates: [  0.897179260000000,  0.102820740000000,  0.102820740000000 ]    mass: 78.960000  - symbol: Se # 71    coordinates: [  0.613734380000000,  0.902045140000000,  0.653134480000000 ]    mass: 78.960000  - symbol: Se # 72    coordinates: [  0.902045140000000,  0.346865520000000,  0.386265620000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.075374826045454,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.075374826045454,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.075374826045454 ] # c*unit_cell:  lattice:  - [    13.267028959999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.267028959999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.267028959999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.910958730000000,  0.648813880000000,  0.868000940000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.350432390000000,  0.350432390000000,  0.649567610000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.351186120000000,  0.868000940000000,  0.089041270000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.368000940000000,  0.851186120000000,  0.589041270000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.351186120000000,  0.131999060000000,  0.910958730000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.851186120000000,  0.589041270000000,  0.368000940000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.410958730000000,  0.368000940000000,  0.148813880000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.350432390000000,  0.649567610000000,  0.350432390000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.149567610000000,  0.850432390000000,  0.850432390000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.649567610000000,  0.350432390000000,  0.350432390000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.149567610000000,  0.149567610000000,  0.149567610000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.589041270000000,  0.368000940000000,  0.851186120000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.850432390000000,  0.149567610000000,  0.850432390000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.868000940000000,  0.089041270000000,  0.351186120000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.631999060000000,  0.148813880000000,  0.589041270000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.131999060000000,  0.089041270000000,  0.648813880000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.089041270000000,  0.351186120000000,  0.868000940000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.648813880000000,  0.868000940000000,  0.910958730000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.148813880000000,  0.410958730000000,  0.368000940000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.648813880000000,  0.131999060000000,  0.089041270000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.131999060000000,  0.910958730000000,  0.351186120000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.631999060000000,  0.851186120000000,  0.410958730000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.851186120000000,  0.410958730000000,  0.631999060000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.089041270000000,  0.648813880000000,  0.131999060000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.148813880000000,  0.589041270000000,  0.631999060000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.368000940000000,  0.148813880000000,  0.410958730000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.589041270000000,  0.631999060000000,  0.148813880000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.649567610000000,  0.649567610000000,  0.649567610000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.850432390000000,  0.850432390000000,  0.149567610000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.410958730000000,  0.631999060000000,  0.851186120000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.868000940000000,  0.910958730000000,  0.648813880000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.910958730000000,  0.351186120000000,  0.131999060000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 38  - symbol: Ge # 39    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.386265620000000,  0.097954860000000,  0.653134480000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.597954860000000,  0.886265620000000,  0.153134480000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.346865520000000,  0.613734380000000,  0.097954860000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.902045140000000,  0.653134480000000,  0.613734380000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.113734380000000,  0.846865520000000,  0.597954860000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.113734380000000,  0.153134480000000,  0.402045140000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.102820740000000,  0.897179260000000,  0.102820740000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.886265620000000,  0.153134480000000,  0.597954860000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.346865520000000,  0.386265620000000,  0.902045140000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.653134480000000,  0.386265620000000,  0.097954860000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.897179260000000,  0.897179260000000,  0.897179260000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.402045140000000,  0.886265620000000,  0.846865520000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.402045140000000,  0.113734380000000,  0.153134480000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.602820740000000,  0.602820740000000,  0.397179260000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.153134480000000,  0.597954860000000,  0.886265620000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.102820740000000,  0.102820740000000,  0.897179260000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.653134480000000,  0.613734380000000,  0.902045140000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.097954860000000,  0.653134480000000,  0.386265620000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 59    coordinates: [  0.846865520000000,  0.597954860000000,  0.113734380000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.397179260000000,  0.602820740000000,  0.602820740000000 ]    mass: 78.960000    reduced_to: 60  - symbol: Se # 61    coordinates: [  0.846865520000000,  0.402045140000000,  0.886265620000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.397179260000000,  0.397179260000000,  0.397179260000000 ]    mass: 78.960000    reduced_to: 62  - symbol: Se # 63    coordinates: [  0.386265620000000,  0.902045140000000,  0.346865520000000 ]    mass: 78.960000    reduced_to: 63  - 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symbol: Se # 72    coordinates: [  0.902045140000000,  0.346865520000000,  0.386265620000000 ]    mass: 78.960000    reduced_to: 72supercell:  lattice:  - [    13.267028959999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.267028959999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.267028959999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.910958730000000,  0.648813880000000,  0.868000940000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.350432390000000,  0.350432390000000,  0.649567610000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.351186120000000,  0.868000940000000,  0.089041270000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.368000940000000,  0.851186120000000,  0.589041270000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.351186120000000,  0.131999060000000,  0.910958730000000 ]    mass: 39.098300    reduced_to: 5  - 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