# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a70a72f-ac95-4a24-9fe6-5d54b4598f0b/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 SrS2 / I4/mcm (140) / materials id 1950](https://mdr.nims.go.jp/datasets/9ef848c8-0981-482b-84b4-f9a5e06a789c)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -3.016939895000000,     3.016939895000000,     3.808626180000000 ] # a  - [     3.016939895000000,    -3.016939895000000,     3.808626180000000 ] # b  - [     3.016939895000000,     3.016939895000000,    -3.808626180000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.876440530000000,  0.376440530000000,  0.252881060000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.623559470000000,  0.876440530000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.123559470000000,  0.623559470000000,  0.747118940000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.376440530000000,  0.123559470000000,  0.500000000000000 ]    mass: 32.065000  - symbol: Sr # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.165730845625614,     0.131280933430962 ] # a*  - [     0.165730845625614,     0.000000000000000,     0.131280933430962 ] # b*  - [     0.165730845625614,     0.165730845625614,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.033879790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.033879790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.617252360000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.376440530000000,  0.876440530000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.376440530000000,  0.123559470000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.123559470000000,  0.623559470000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.123559470000000,  0.376440530000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.876440530000000,  0.376440530000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.876440530000000,  0.623559470000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 7    coordinates: [  0.623559470000000,  0.123559470000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 8    coordinates: [  0.623559470000000,  0.876440530000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 10supercell:  lattice:  - [    12.067759580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.067759580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.234504720000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.188220265000000,  0.438220265000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.688220265000000,  0.438220265000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.188220265000000,  0.938220265000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.688220265000000,  0.938220265000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.188220265000000,  0.438220265000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.688220265000000,  0.438220265000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.188220265000000,  0.938220265000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.688220265000000,  0.938220265000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.188220265000000,  0.061779735000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.688220265000000,  0.061779735000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.188220265000000,  0.561779735000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.688220265000000,  0.561779735000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.188220265000000,  0.061779735000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 14    coordinates: [  0.688220265000000,  0.061779735000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 15    coordinates: [  0.188220265000000,  0.561779735000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.688220265000000,  0.561779735000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 17    coordinates: [  0.061779735000000,  0.311779735000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.561779735000000,  0.311779735000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.061779735000000,  0.811779735000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.561779735000000,  0.811779735000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.061779735000000,  0.311779735000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.561779735000000,  0.311779735000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.061779735000000,  0.811779735000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.561779735000000,  0.811779735000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.061779735000000,  0.188220265000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.561779735000000,  0.188220265000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.061779735000000,  0.688220265000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.561779735000000,  0.688220265000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.061779735000000,  0.188220265000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.561779735000000,  0.188220265000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.061779735000000,  0.688220265000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.561779735000000,  0.688220265000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 33    coordinates: [  0.438220265000000,  0.188220265000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.938220265000000,  0.188220265000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.438220265000000,  0.688220265000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 36    coordinates: [  0.938220265000000,  0.688220265000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 37    coordinates: [  0.438220265000000,  0.188220265000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.938220265000000,  0.188220265000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.438220265000000,  0.688220265000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.938220265000000,  0.688220265000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.438220265000000,  0.311779735000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.938220265000000,  0.311779735000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 43    coordinates: [  0.438220265000000,  0.811779735000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 44    coordinates: [  0.938220265000000,  0.811779735000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 45    coordinates: [  0.438220265000000,  0.311779735000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 46    coordinates: [  0.938220265000000,  0.311779735000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 47    coordinates: [  0.438220265000000,  0.811779735000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 48    coordinates: [  0.938220265000000,  0.811779735000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 49    coordinates: [  0.311779735000000,  0.061779735000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.811779735000000,  0.061779735000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 51    coordinates: [  0.311779735000000,  0.561779735000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 52    coordinates: [  0.811779735000000,  0.561779735000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 53    coordinates: [  0.311779735000000,  0.061779735000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 54    coordinates: [  0.811779735000000,  0.061779735000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 55    coordinates: [  0.311779735000000,  0.561779735000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 56    coordinates: [  0.811779735000000,  0.561779735000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 57    coordinates: [  0.311779735000000,  0.438220265000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.811779735000000,  0.438220265000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 59    coordinates: [  0.311779735000000,  0.938220265000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 60    coordinates: [  0.811779735000000,  0.938220265000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 61    coordinates: [  0.311779735000000,  0.438220265000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 62    coordinates: [  0.811779735000000,  0.438220265000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 63    coordinates: [  0.311779735000000,  0.938220265000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 64    coordinates: [  0.811779735000000,  0.938220265000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: Sr # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 81    coordinates: [  0.250000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 82    coordinates: [  0.750000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 83    coordinates: [  0.250000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 84    coordinates: [  0.750000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 85    coordinates: [  0.250000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 86    coordinates: [  0.750000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 87    coordinates: [  0.250000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 88    coordinates: [  0.750000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 73born_effective_charge:- # 1 (S)  - [ -1.206225700000000,  0.463735240000000, -0.000000000000000 ]  - [  0.463735240000000, -1.206225700000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.341718970000000 ]- # 2 (S)  - [ -1.206225700000000, -0.463735240000000, -0.000000000000000 ]  - [ -0.463735240000000, -1.206225700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.341718970000000 ]- # 3 (S)  - [ -1.206225700000000,  0.463735240000000, -0.000000000000000 ]  - [  0.463735240000000, -1.206225700000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.341718970000000 ]- # 4 (S)  - [ -1.206225700000000, -0.463735240000000, -0.000000000000000 ]  - [ -0.463735240000000, -1.206225700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.341718970000000 ]- # 5 (Sr)  - [  2.412451390000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.412451390000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.683437940000000 ]- # 6 (Sr)  - [  2.412451390000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.412451390000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.683437940000000 ]dielectric_constant:  - [  6.146944280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.146944280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.872212510000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0845754300000000, -0.0426420300000000,  0.0000000000000000 ]  - [   0.0065958000000000,  0.0064166100000000,  0.0000000000000000 ]  - [   0.0062576200000000,  0.0064210000000000,  0.0000000000000000 ]  - [   0.0071086300000000,  0.0063653900000000,  0.0000000000000000 ]  - [   0.0064421300000000,  0.0065313500000000,  0.0000000000000000 ]  - [   0.0065442200000000,  0.0065003700000000,  0.0000000000000000 ]  - [   0.0065019500000000,  0.0065003500000000,  0.0000000000000000 ]  - [   0.0065520700000000,  0.0064859100000000,  0.0000000000000000 ]  - 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