# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23c01ad9-c175-4237-9464-86acf10c4803/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 SmPS4 / I4_1/acd (142) / materials id 3897](https://mdr.nims.go.jp/datasets/0d978878-c34d-43ab-8679-b4b1fb792e9d)

## 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: "I4_1/acd"  number: 142  Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.353584540000000,     5.353584540000000,     9.507146725000000 ] # a  - [     5.353584540000000,    -5.353584540000000,     9.507146725000000 ] # b  - [     5.353584540000000,     5.353584540000000,    -9.507146725000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.163130240000000,  0.875000000000000,  0.788130240000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.663130240000000,  0.875000000000000,  0.288130240000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.625000000000000,  0.836869760000000,  0.711869760000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.125000000000000,  0.913130240000000,  0.288130240000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.586869760000000,  0.375000000000000,  0.711869760000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.086869760000000,  0.375000000000000,  0.211869760000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.125000000000000,  0.413130240000000,  0.788130240000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.625000000000000,  0.336869760000000,  0.211869760000000 ]    mass: 30.973762  - symbol: S  # 9    coordinates: [  0.961185980000000,  0.012409150000000,  0.227522310000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.784886840000000,  0.733663670000000,  0.772477690000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.483663670000000,  0.211185980000000,  0.448776830000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.762409150000000,  0.034886840000000,  0.551223170000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.288814020000000,  0.016336330000000,  0.551223170000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.465113160000000,  0.737590850000000,  0.448776830000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.766336330000000,  0.715113160000000,  0.227522310000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.487590850000000,  0.538814020000000,  0.772477690000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.215932410000000,  0.395482820000000,  0.683700670000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.145482820000000,  0.961782150000000,  0.679550410000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.282231740000000,  0.465932410000000,  0.320449590000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.538217850000000,  0.354517180000000,  0.320449590000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.034067590000000,  0.217768260000000,  0.679550410000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.104517180000000,  0.284067590000000,  0.316299330000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.967768260000000,  0.788217850000000,  0.683700670000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.711782150000000,  0.532231740000000,  0.316299330000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.534067590000000,  0.854517180000000,  0.816299330000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.604517180000000,  0.288217850000000,  0.820449590000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.467768260000000,  0.784067590000000,  0.179550410000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.211782150000000,  0.895482820000000,  0.179550410000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.715932410000000,  0.032231740000000,  0.820449590000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.645482820000000,  0.965932410000000,  0.183700670000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.782231740000000,  0.461782150000000,  0.816299330000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.038217850000000,  0.717768260000000,  0.183700670000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.965113160000000,  0.516336330000000,  0.727522310000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.266336330000000,  0.038814020000000,  0.051223170000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.987590850000000,  0.215113160000000,  0.948776830000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.461185980000000,  0.233663670000000,  0.948776830000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.284886840000000,  0.512409150000000,  0.051223170000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.983663670000000,  0.534886840000000,  0.272477690000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.262409150000000,  0.711185980000000,  0.727522310000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.788814020000000,  0.237590850000000,  0.272477690000000 ]    mass: 32.065000  - symbol: Sm # 41    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 44    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 46    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 47    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.093395368330169,     0.052592014666735 ] # a*  - [     0.093395368330169,     0.000000000000000,     0.052592014666735 ] # b*  - [     0.093395368330169,     0.093395368330169,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.707169080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.707169080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.014293450000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.250000000000000,  0.538130240000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.250000000000000,  0.038130240000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.961869760000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.038130240000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.750000000000000,  0.961869760000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.750000000000000,  0.461869760000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.538130240000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.461869760000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.750000000000000,  0.038130240000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.750000000000000,  0.538130240000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 11    coordinates: [  0.461869760000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 12    coordinates: [  0.538130240000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 13    coordinates: [  0.250000000000000,  0.461869760000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.250000000000000,  0.961869760000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 15    coordinates: [  0.038130240000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.961869760000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.139372740000000,  0.088149570000000,  0.873036410000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.860627260000000,  0.911850430000000,  0.873036410000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.588149570000000,  0.860627260000000,  0.623036410000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.411850430000000,  0.139372740000000,  0.623036410000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.639372740000000,  0.911850430000000,  0.376963590000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.360627260000000,  0.088149570000000,  0.376963590000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.088149570000000,  0.139372740000000,  0.626963590000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.911850430000000,  0.860627260000000,  0.626963590000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.931625540000000,  0.752075130000000,  0.463857280000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.247924870000000,  0.431625540000000,  0.713857280000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.752075130000000,  0.568374460000000,  0.713857280000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.568374460000000,  0.752075130000000,  0.786142720000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.431625540000000,  0.247924870000000,  0.786142720000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.747924870000000,  0.568374460000000,  0.536142720000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.252075130000000,  0.431625540000000,  0.536142720000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.068374460000000,  0.247924870000000,  0.463857280000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.068374460000000,  0.747924870000000,  0.786142720000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.752075130000000,  0.068374460000000,  0.536142720000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.247924870000000,  0.931625540000000,  0.536142720000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.431625540000000,  0.747924870000000,  0.463857280000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.568374460000000,  0.252075130000000,  0.463857280000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.252075130000000,  0.931625540000000,  0.713857280000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.747924870000000,  0.068374460000000,  0.713857280000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.931625540000000,  0.252075130000000,  0.786142720000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.139372740000000,  0.588149570000000,  0.376963590000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.411850430000000,  0.639372740000000,  0.626963590000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.588149570000000,  0.360627260000000,  0.626963590000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.360627260000000,  0.588149570000000,  0.873036410000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.639372740000000,  0.411850430000000,  0.873036410000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.911850430000000,  0.360627260000000,  0.623036410000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.088149570000000,  0.639372740000000,  0.623036410000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.860627260000000,  0.411850430000000,  0.376963590000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.639372740000000,  0.588149570000000,  0.373036410000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.360627260000000,  0.411850430000000,  0.373036410000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 51    coordinates: [  0.088149570000000,  0.360627260000000,  0.123036410000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 52    coordinates: [  0.911850430000000,  0.639372740000000,  0.123036410000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 53    coordinates: [  0.139372740000000,  0.411850430000000,  0.876963590000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 54    coordinates: [  0.860627260000000,  0.588149570000000,  0.876963590000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 55    coordinates: [  0.588149570000000,  0.639372740000000,  0.126963590000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 56    coordinates: [  0.411850430000000,  0.360627260000000,  0.126963590000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 57    coordinates: [  0.431625540000000,  0.252075130000000,  0.963857280000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.747924870000000,  0.931625540000000,  0.213857280000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 59    coordinates: [  0.252075130000000,  0.068374460000000,  0.213857280000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 60    coordinates: [  0.068374460000000,  0.252075130000000,  0.286142720000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 61    coordinates: [  0.931625540000000,  0.747924870000000,  0.286142720000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 62    coordinates: [  0.247924870000000,  0.068374460000000,  0.036142720000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 63    coordinates: [  0.752075130000000,  0.931625540000000,  0.036142720000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 64    coordinates: [  0.568374460000000,  0.747924870000000,  0.963857280000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 65    coordinates: [  0.568374460000000,  0.247924870000000,  0.286142720000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 66    coordinates: [  0.252075130000000,  0.568374460000000,  0.036142720000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 67    coordinates: [  0.747924870000000,  0.431625540000000,  0.036142720000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 68    coordinates: [  0.931625540000000,  0.247924870000000,  0.963857280000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 69    coordinates: [  0.068374460000000,  0.752075130000000,  0.963857280000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 70    coordinates: [  0.752075130000000,  0.431625540000000,  0.213857280000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 71    coordinates: [  0.247924870000000,  0.568374460000000,  0.213857280000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 72    coordinates: [  0.431625540000000,  0.752075130000000,  0.286142720000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 73    coordinates: [  0.639372740000000,  0.088149570000000,  0.876963590000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 74    coordinates: [  0.911850430000000,  0.139372740000000,  0.126963590000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 75    coordinates: [  0.088149570000000,  0.860627260000000,  0.126963590000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 76    coordinates: [  0.860627260000000,  0.088149570000000,  0.373036410000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 77    coordinates: [  0.139372740000000,  0.911850430000000,  0.373036410000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 78    coordinates: [  0.411850430000000,  0.860627260000000,  0.123036410000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 79    coordinates: [  0.588149570000000,  0.139372740000000,  0.123036410000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 80    coordinates: [  0.360627260000000,  0.911850430000000,  0.876963590000000 ]    mass: 32.065000    reduced_to: 48  - symbol: Sm # 81    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 81  - symbol: Sm # 82    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 83  - 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symbol: Sm # 92    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 84  - symbol: Sm # 93    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 85  - symbol: Sm # 94    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 86  - symbol: Sm # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 87  - symbol: Sm # 96    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 88supercell:  lattice:  - [    10.707169080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.707169080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.014293450000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.250000000000000,  0.538130240000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - 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