# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa04dd09-c9d0-4b77-8733-6db7da0a82d5/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 Rb3NbS4 / Pnma (62) / materials id 3719](https://mdr.nims.go.jp/datasets/e02c8af3-5d82-4ef8-bb35-42e014eb01d1)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.555769880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.991881800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.675214759999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.801018620000000,  0.750000000000000,  0.248976240000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.301018620000000,  0.750000000000000,  0.251023760000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.698981380000000,  0.250000000000000,  0.748976240000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.198981380000000,  0.250000000000000,  0.751023760000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.499643700000000,  0.750000000000000,  0.580607780000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.999643700000000,  0.750000000000000,  0.919392220000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.000356300000000,  0.250000000000000,  0.080607780000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.500356300000000,  0.250000000000000,  0.419392220000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.336098850000000,  0.078387930000000,  0.050154580000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.836098850000000,  0.421612070000000,  0.449845420000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.163901150000000,  0.921612070000000,  0.550154580000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.663901150000000,  0.578387930000000,  0.949845420000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.663901150000000,  0.921612070000000,  0.949845420000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.336098850000000,  0.421612070000000,  0.050154580000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.836098850000000,  0.078387930000000,  0.449845420000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.163901150000000,  0.578387930000000,  0.550154580000000 ]    mass: 32.065000  - symbol: Rb # 17    coordinates: [  0.553067680000000,  0.543307740000000,  0.290741820000000 ]    mass: 85.467800  - symbol: Rb # 18    coordinates: [  0.359116880000000,  0.750000000000000,  0.919516850000000 ]    mass: 85.467800  - symbol: Rb # 19    coordinates: [  0.640883120000000,  0.250000000000000,  0.080483150000000 ]    mass: 85.467800  - symbol: Rb # 20    coordinates: [  0.140883120000000,  0.250000000000000,  0.419516850000000 ]    mass: 85.467800  - symbol: Rb # 21    coordinates: [  0.446932320000000,  0.456692260000000,  0.709258180000000 ]    mass: 85.467800  - symbol: Rb # 22    coordinates: [  0.946932320000000,  0.043307740000000,  0.790741820000000 ]    mass: 85.467800  - symbol: Rb # 23    coordinates: [  0.053067680000000,  0.543307740000000,  0.209258180000000 ]    mass: 85.467800  - symbol: Rb # 24    coordinates: [  0.553067680000000,  0.956692260000000,  0.290741820000000 ]    mass: 85.467800  - symbol: Rb # 25    coordinates: [  0.446932320000000,  0.043307740000000,  0.709258180000000 ]    mass: 85.467800  - symbol: Rb # 26    coordinates: [  0.053067680000000,  0.956692260000000,  0.209258180000000 ]    mass: 85.467800  - symbol: Rb # 27    coordinates: [  0.946932320000000,  0.456692260000000,  0.790741820000000 ]    mass: 85.467800  - symbol: Rb # 28    coordinates: [  0.859116880000000,  0.750000000000000,  0.580483150000000 ]    mass: 85.467800  - symbol: Nb # 29    coordinates: [  0.780343590000000,  0.750000000000000,  0.014198150000000 ]    mass: 92.906380  - symbol: Nb # 30    coordinates: [  0.280343590000000,  0.750000000000000,  0.485801850000000 ]    mass: 92.906380  - symbol: Nb # 31    coordinates: [  0.719656410000000,  0.250000000000000,  0.514198150000000 ]    mass: 92.906380  - symbol: Nb # 32    coordinates: [  0.219656410000000,  0.250000000000000,  0.985801850000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.104648815590775,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.090976233023175,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.103356878870976 ] # c*unit_cell:  lattice:  - [     9.555769880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.991881800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.675214759999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.801018620000000,  0.750000000000000,  0.248976240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.301018620000000,  0.750000000000000,  0.251023760000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.698981380000000,  0.250000000000000,  0.748976240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.198981380000000,  0.250000000000000,  0.751023760000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.499643700000000,  0.750000000000000,  0.580607780000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.999643700000000,  0.750000000000000,  0.919392220000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.000356300000000,  0.250000000000000,  0.080607780000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500356300000000,  0.250000000000000,  0.419392220000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.336098850000000,  0.078387930000000,  0.050154580000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.836098850000000,  0.421612070000000,  0.449845420000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.163901150000000,  0.921612070000000,  0.550154580000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.663901150000000,  0.578387930000000,  0.949845420000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.663901150000000,  0.921612070000000,  0.949845420000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.336098850000000,  0.421612070000000,  0.050154580000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.836098850000000,  0.078387930000000,  0.449845420000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.163901150000000,  0.578387930000000,  0.550154580000000 ]    mass: 32.065000    reduced_to: 16  - symbol: Rb # 17    coordinates: [  0.553067680000000,  0.543307740000000,  0.290741820000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.359116880000000,  0.750000000000000,  0.919516850000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 19    coordinates: [  0.640883120000000,  0.250000000000000,  0.080483150000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.140883120000000,  0.250000000000000,  0.419516850000000 ]    mass: 85.467800    reduced_to: 20  - symbol: Rb # 21    coordinates: [  0.446932320000000,  0.456692260000000,  0.709258180000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.946932320000000,  0.043307740000000,  0.790741820000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 23    coordinates: [  0.053067680000000,  0.543307740000000,  0.209258180000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 24    coordinates: [  0.553067680000000,  0.956692260000000,  0.290741820000000 ]    mass: 85.467800    reduced_to: 24  - symbol: Rb # 25    coordinates: [  0.446932320000000,  0.043307740000000,  0.709258180000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.053067680000000,  0.956692260000000,  0.209258180000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 27    coordinates: [  0.946932320000000,  0.456692260000000,  0.790741820000000 ]    mass: 85.467800    reduced_to: 27  - symbol: Rb # 28    coordinates: [  0.859116880000000,  0.750000000000000,  0.580483150000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Nb # 29    coordinates: [  0.780343590000000,  0.750000000000000,  0.014198150000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.280343590000000,  0.750000000000000,  0.485801850000000 ]    mass: 92.906380    reduced_to: 30  - symbol: Nb # 31    coordinates: [  0.719656410000000,  0.250000000000000,  0.514198150000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.219656410000000,  0.250000000000000,  0.985801850000000 ]    mass: 92.906380    reduced_to: 32supercell:  lattice:  - [    19.111539759999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.991881800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.350429519999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.400509310000000,  0.750000000000000,  0.124488120000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.900509310000000,  0.750000000000000,  0.124488120000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.400509310000000,  0.750000000000000,  0.624488120000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.900509310000000,  0.750000000000000,  0.624488120000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.150509310000000,  0.750000000000000,  0.125511880000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.650509310000000,  0.750000000000000,  0.125511880000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.150509310000000,  0.750000000000000,  0.625511880000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.650509310000000,  0.750000000000000,  0.625511880000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.349490690000000,  0.250000000000000,  0.374488120000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.849490690000000,  0.250000000000000,  0.374488120000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.349490690000000,  0.250000000000000,  0.874488120000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.849490690000000,  0.250000000000000,  0.874488120000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.099490690000000,  0.250000000000000,  0.375511880000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.599490690000000,  0.250000000000000,  0.375511880000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.099490690000000,  0.250000000000000,  0.875511880000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.599490690000000,  0.250000000000000,  0.875511880000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.249821850000000,  0.750000000000000,  0.290303890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.749821850000000,  0.750000000000000,  0.290303890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.249821850000000,  0.750000000000000,  0.790303890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.749821850000000,  0.750000000000000,  0.790303890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.499821850000000,  0.750000000000000,  0.459696110000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.999821850000000,  0.750000000000000,  0.459696110000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.499821850000000,  0.750000000000000,  0.959696110000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.999821850000000,  0.750000000000000,  0.959696110000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.000178150000000,  0.250000000000000,  0.040303890000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.500178150000000,  0.250000000000000,  0.040303890000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.000178150000000,  0.250000000000000,  0.540303890000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.500178150000000,  0.250000000000000,  0.540303890000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.250178150000000,  0.250000000000000,  0.209696110000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.750178150000000,  0.250000000000000,  0.209696110000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.250178150000000,  0.250000000000000,  0.709696110000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.750178150000000,  0.250000000000000,  0.709696110000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.168049425000000,  0.078387930000000,  0.025077290000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.668049425000000,  0.078387930000000,  0.025077290000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.168049425000000,  0.078387930000000,  0.525077290000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.668049425000000,  0.078387930000000,  0.525077290000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.418049425000000,  0.421612070000000,  0.224922710000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.918049425000000,  0.421612070000000,  0.224922710000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.418049425000000,  0.421612070000000,  0.724922710000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.918049425000000,  0.421612070000000,  0.724922710000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.081950575000000,  0.921612070000000,  0.275077290000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.581950575000000,  0.921612070000000,  0.275077290000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.081950575000000,  0.921612070000000,  0.775077290000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.581950575000000,  0.921612070000000,  0.775077290000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.331950575000000,  0.578387930000000,  0.474922710000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.831950575000000,  0.578387930000000,  0.474922710000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.331950575000000,  0.578387930000000,  0.974922710000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.831950575000000,  0.578387930000000,  0.974922710000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.331950575000000,  0.921612070000000,  0.474922710000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.831950575000000,  0.921612070000000,  0.474922710000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.331950575000000,  0.921612070000000,  0.974922710000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.831950575000000,  0.921612070000000,  0.974922710000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.168049425000000,  0.421612070000000,  0.025077290000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.668049425000000,  0.421612070000000,  0.025077290000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.168049425000000,  0.421612070000000,  0.525077290000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.668049425000000,  0.421612070000000,  0.525077290000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.418049425000000,  0.078387930000000,  0.224922710000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.918049425000000,  0.078387930000000,  0.224922710000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.418049425000000,  0.078387930000000,  0.724922710000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.918049425000000,  0.078387930000000,  0.724922710000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.081950575000000,  0.578387930000000,  0.275077290000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.581950575000000,  0.578387930000000,  0.275077290000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.081950575000000,  0.578387930000000,  0.775077290000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.581950575000000,  0.578387930000000,  0.775077290000000 ]    mass: 32.065000    reduced_to: 61  - symbol: Rb # 65    coordinates: [  0.276533840000000,  0.543307740000000,  0.145370910000000 ]    mass: 85.467800    reduced_to: 65  - 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