# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e252e3ec-aede-43e0-9976-658da2e779fd/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 Rb4SnS4 / P-43n (218) / materials id 30230](https://mdr.nims.go.jp/datasets/d48d97d4-1d6b-4f07-83df-3aa4cfb68376)

## 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:  - [    13.460443939999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.460443939999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.460443939999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.652958140000000,  0.900615810000000,  0.611773380000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.652958140000000,  0.099384190000000,  0.388226620000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.900615810000000,  0.611773380000000,  0.652958140000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.099384190000000,  0.611773380000000,  0.347041860000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.611773380000000,  0.652958140000000,  0.900615810000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.388226620000000,  0.347041860000000,  0.900615810000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.847041860000000,  0.888226620000000,  0.400615810000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.847041860000000,  0.111773380000000,  0.599384190000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.152958140000000,  0.888226620000000,  0.599384190000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.111773380000000,  0.599384190000000,  0.847041860000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.599384190000000,  0.152958140000000,  0.888226620000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.599384190000000,  0.847041860000000,  0.111773380000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.888226620000000,  0.400615810000000,  0.847041860000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.400615810000000,  0.847041860000000,  0.888226620000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.888226620000000,  0.599384190000000,  0.152958140000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.111773380000000,  0.400615810000000,  0.152958140000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.400615810000000,  0.152958140000000,  0.111773380000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.388226620000000,  0.652958140000000,  0.099384190000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.611773380000000,  0.347041860000000,  0.099384190000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.900615810000000,  0.388226620000000,  0.347041860000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.099384190000000,  0.388226620000000,  0.652958140000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.347041860000000,  0.099384190000000,  0.611773380000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.347041860000000,  0.900615810000000,  0.388226620000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.152958140000000,  0.111773380000000,  0.400615810000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.897286670000000,  0.897286670000000,  0.897286670000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.602713330000000,  0.397286670000000,  0.602713330000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.397286670000000,  0.602713330000000,  0.602713330000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.602713330000000,  0.602713330000000,  0.397286670000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.897286670000000,  0.102713330000000,  0.102713330000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.102713330000000,  0.102713330000000,  0.897286670000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.102713330000000,  0.897286670000000,  0.102713330000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.397286670000000,  0.397286670000000,  0.397286670000000 ]    mass: 32.065000  - symbol: Rb # 33    coordinates: [  0.915157920000000,  0.863014310000000,  0.652194460000000 ]    mass: 85.467800  - symbol: Rb # 34    coordinates: [  0.915157920000000,  0.136985690000000,  0.347805540000000 ]    mass: 85.467800  - symbol: Rb # 35    coordinates: [  0.863014310000000,  0.652194460000000,  0.915157920000000 ]    mass: 85.467800  - symbol: Rb # 36    coordinates: [  0.136985690000000,  0.652194460000000,  0.084842080000000 ]    mass: 85.467800  - symbol: Rb # 37    coordinates: [  0.652194460000000,  0.915157920000000,  0.863014310000000 ]    mass: 85.467800  - symbol: Rb # 38    coordinates: [  0.347805540000000,  0.084842080000000,  0.863014310000000 ]    mass: 85.467800  - symbol: Rb # 39    coordinates: [  0.584842080000000,  0.847805540000000,  0.363014310000000 ]    mass: 85.467800  - symbol: Rb # 40    coordinates: [  0.584842080000000,  0.152194460000000,  0.636985690000000 ]    mass: 85.467800  - symbol: Rb # 41    coordinates: [  0.415157920000000,  0.847805540000000,  0.636985690000000 ]    mass: 85.467800  - symbol: Rb # 42    coordinates: [  0.152194460000000,  0.636985690000000,  0.584842080000000 ]    mass: 85.467800  - symbol: Rb # 43    coordinates: [  0.636985690000000,  0.415157920000000,  0.847805540000000 ]    mass: 85.467800  - symbol: Rb # 44    coordinates: [  0.636985690000000,  0.584842080000000,  0.152194460000000 ]    mass: 85.467800  - symbol: Rb # 45    coordinates: [  0.847805540000000,  0.363014310000000,  0.584842080000000 ]    mass: 85.467800  - symbol: Rb # 46    coordinates: [  0.363014310000000,  0.584842080000000,  0.847805540000000 ]    mass: 85.467800  - symbol: Rb # 47    coordinates: [  0.847805540000000,  0.636985690000000,  0.415157920000000 ]    mass: 85.467800  - symbol: Rb # 48    coordinates: [  0.152194460000000,  0.363014310000000,  0.415157920000000 ]    mass: 85.467800  - symbol: Rb # 49    coordinates: [  0.363014310000000,  0.415157920000000,  0.152194460000000 ]    mass: 85.467800  - symbol: Rb # 50    coordinates: [  0.347805540000000,  0.915157920000000,  0.136985690000000 ]    mass: 85.467800  - symbol: Rb # 51    coordinates: [  0.652194460000000,  0.084842080000000,  0.136985690000000 ]    mass: 85.467800  - symbol: Rb # 52    coordinates: [  0.863014310000000,  0.347805540000000,  0.084842080000000 ]    mass: 85.467800  - symbol: Rb # 53    coordinates: [  0.136985690000000,  0.347805540000000,  0.915157920000000 ]    mass: 85.467800  - symbol: Rb # 54    coordinates: [  0.084842080000000,  0.136985690000000,  0.652194460000000 ]    mass: 85.467800  - symbol: Rb # 55    coordinates: [  0.084842080000000,  0.863014310000000,  0.347805540000000 ]    mass: 85.467800  - symbol: Rb # 56    coordinates: [  0.415157920000000,  0.152194460000000,  0.363014310000000 ]    mass: 85.467800  - symbol: Rb # 57    coordinates: [  0.153414800000000,  0.153414800000000,  0.153414800000000 ]    mass: 85.467800  - symbol: Rb # 58    coordinates: [  0.346585200000000,  0.653414800000000,  0.346585200000000 ]    mass: 85.467800  - symbol: Rb # 59    coordinates: [  0.653414800000000,  0.346585200000000,  0.346585200000000 ]    mass: 85.467800  - symbol: Rb # 60    coordinates: [  0.346585200000000,  0.346585200000000,  0.653414800000000 ]    mass: 85.467800  - symbol: Rb # 61    coordinates: [  0.153414800000000,  0.846585200000000,  0.846585200000000 ]    mass: 85.467800  - symbol: Rb # 62    coordinates: [  0.846585200000000,  0.846585200000000,  0.153414800000000 ]    mass: 85.467800  - symbol: Rb # 63    coordinates: [  0.846585200000000,  0.153414800000000,  0.846585200000000 ]    mass: 85.467800  - symbol: Rb # 64    coordinates: [  0.653414800000000,  0.653414800000000,  0.653414800000000 ]    mass: 85.467800  - symbol: Sn # 65    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 66    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 67    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 68    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000  - symbol: Sn # 69    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000  - symbol: Sn # 70    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 71    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 72    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.074291754748766,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.074291754748766,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.074291754748766 ] # c*unit_cell:  lattice:  - [    13.460443939999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.460443939999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.460443939999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.652958140000000,  0.900615810000000,  0.611773380000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.652958140000000,  0.099384190000000,  0.388226620000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.900615810000000,  0.611773380000000,  0.652958140000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.099384190000000,  0.611773380000000,  0.347041860000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.611773380000000,  0.652958140000000,  0.900615810000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.388226620000000,  0.347041860000000,  0.900615810000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.847041860000000,  0.888226620000000,  0.400615810000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.847041860000000,  0.111773380000000,  0.599384190000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.152958140000000,  0.888226620000000,  0.599384190000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.111773380000000,  0.599384190000000,  0.847041860000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.599384190000000,  0.152958140000000,  0.888226620000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.599384190000000,  0.847041860000000,  0.111773380000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.888226620000000,  0.400615810000000,  0.847041860000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.400615810000000,  0.847041860000000,  0.888226620000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.888226620000000,  0.599384190000000,  0.152958140000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.111773380000000,  0.400615810000000,  0.152958140000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.400615810000000,  0.152958140000000,  0.111773380000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.388226620000000,  0.652958140000000,  0.099384190000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.611773380000000,  0.347041860000000,  0.099384190000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.900615810000000,  0.388226620000000,  0.347041860000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.099384190000000,  0.388226620000000,  0.652958140000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.347041860000000,  0.099384190000000,  0.611773380000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.347041860000000,  0.900615810000000,  0.388226620000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.152958140000000,  0.111773380000000,  0.400615810000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.897286670000000,  0.897286670000000,  0.897286670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.602713330000000,  0.397286670000000,  0.602713330000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.397286670000000,  0.602713330000000,  0.602713330000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.602713330000000,  0.602713330000000,  0.397286670000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.897286670000000,  0.102713330000000,  0.102713330000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.102713330000000,  0.102713330000000,  0.897286670000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.102713330000000,  0.897286670000000,  0.102713330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.397286670000000,  0.397286670000000,  0.397286670000000 ]    mass: 32.065000    reduced_to: 32  - symbol: Rb # 33    coordinates: [  0.915157920000000,  0.863014310000000,  0.652194460000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.915157920000000,  0.136985690000000,  0.347805540000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 35    coordinates: [  0.863014310000000,  0.652194460000000,  0.915157920000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 36    coordinates: [  0.136985690000000,  0.652194460000000,  0.084842080000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 37    coordinates: [  0.652194460000000,  0.915157920000000,  0.863014310000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.347805540000000,  0.084842080000000,  0.863014310000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 39    coordinates: [  0.584842080000000,  0.847805540000000,  0.363014310000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 40    coordinates: [  0.584842080000000,  0.152194460000000,  0.636985690000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 41    coordinates: [  0.415157920000000,  0.847805540000000,  0.636985690000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.152194460000000,  0.636985690000000,  0.584842080000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 43    coordinates: [  0.636985690000000,  0.415157920000000,  0.847805540000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.636985690000000,  0.584842080000000,  0.152194460000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 45    coordinates: [  0.847805540000000,  0.363014310000000,  0.584842080000000 ]    mass: 85.467800    reduced_to: 45  - symbol: Rb # 46    coordinates: [  0.363014310000000,  0.584842080000000,  0.847805540000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 47    coordinates: [  0.847805540000000,  0.636985690000000,  0.415157920000000 ]    mass: 85.467800    reduced_to: 47  - symbol: Rb # 48    coordinates: [  0.152194460000000,  0.363014310000000,  0.415157920000000 ]    mass: 85.467800    reduced_to: 48  - symbol: Rb # 49    coordinates: [  0.363014310000000,  0.415157920000000,  0.152194460000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 50    coordinates: [  0.347805540000000,  0.915157920000000,  0.136985690000000 ]    mass: 85.467800    reduced_to: 50  - symbol: Rb # 51    coordinates: [  0.652194460000000,  0.084842080000000,  0.136985690000000 ]    mass: 85.467800    reduced_to: 51  - symbol: Rb # 52    coordinates: [  0.863014310000000,  0.347805540000000,  0.084842080000000 ]    mass: 85.467800    reduced_to: 52  - symbol: Rb # 53    coordinates: [  0.136985690000000,  0.347805540000000,  0.915157920000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 54    coordinates: [  0.084842080000000,  0.136985690000000,  0.652194460000000 ]    mass: 85.467800    reduced_to: 54  - symbol: Rb # 55    coordinates: [  0.084842080000000,  0.863014310000000,  0.347805540000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 56    coordinates: [  0.415157920000000,  0.152194460000000,  0.363014310000000 ]    mass: 85.467800    reduced_to: 56  - symbol: Rb # 57    coordinates: [  0.153414800000000,  0.153414800000000,  0.153414800000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 58    coordinates: [  0.346585200000000,  0.653414800000000,  0.346585200000000 ]    mass: 85.467800    reduced_to: 58  - symbol: Rb # 59    coordinates: [  0.653414800000000,  0.346585200000000,  0.346585200000000 ]    mass: 85.467800    reduced_to: 59  - symbol: Rb # 60    coordinates: [  0.346585200000000,  0.346585200000000,  0.653414800000000 ]    mass: 85.467800    reduced_to: 60  - symbol: Rb # 61    coordinates: [  0.153414800000000,  0.846585200000000,  0.846585200000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 62    coordinates: [  0.846585200000000,  0.846585200000000,  0.153414800000000 ]    mass: 85.467800    reduced_to: 62  - symbol: Rb # 63    coordinates: [  0.846585200000000,  0.153414800000000,  0.846585200000000 ]    mass: 85.467800    reduced_to: 63  - 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symbol: Sn # 72    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 72supercell:  lattice:  - [    13.460443939999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.460443939999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.460443939999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.652958140000000,  0.900615810000000,  0.611773380000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.652958140000000,  0.099384190000000,  0.388226620000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.900615810000000,  0.611773380000000,  0.652958140000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.099384190000000,  0.611773380000000,  0.347041860000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.611773380000000,  0.652958140000000,  0.900615810000000 ]    mass: 32.065000    reduced_to: 5  - 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