# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bab4fee8-09a7-4f25-8af3-0ea555a93a82/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 Sr(BS2)2 / R-3 (148) / materials id 11012](https://mdr.nims.go.jp/datasets/3906c7f4-6d0e-4db8-b2f1-86b929568ea6)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.300401160000004,     2.482837753333331,     7.149017833333326 ] # a  - [    -4.300401149999995,     2.482837773333331,     7.149017833333326 ] # b  - [    -0.000000009999996,    -4.965675526666669,     7.149017833333326 ] # c  points:  - symbol: B  # 1    coordinates: [  0.235567210000000,  0.636544340000001,  0.385462170000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.385462170000000,  0.235567220000001,  0.636544330000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.636544330000000,  0.385462180000001,  0.235567210000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.363455670000000,  0.614537820000002,  0.764432790000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.764432790000000,  0.363455660000002,  0.614537830000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.614537830000000,  0.764432780000002,  0.363455670000000 ]    mass: 10.811000  - symbol: S  # 7    coordinates: [  0.954247950000000,  0.139862910000002,  0.626007360000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.373992640000000,  0.045752040000001,  0.860137100000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.860137100000000,  0.373992630000001,  0.045752050000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.548908240000000,  0.387729070000002,  0.817670710000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.387729050000000,  0.817670730000002,  0.548908240000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.817670710000000,  0.548908260000002,  0.387729050000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.451091760000000,  0.612270930000001,  0.182329290000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.612270950000000,  0.182329270000001,  0.451091760000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.182329290000000,  0.451091740000001,  0.612270950000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.139862900000000,  0.626007370000002,  0.954247950000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.045752050000000,  0.860137090000001,  0.373992640000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.626007360000000,  0.954247960000002,  0.139862900000000 ]    mass: 32.065000  - symbol: Sr # 19    coordinates: [  0.193930230000000,  0.193930220000001,  0.193930230000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.806069770000000,  0.806069780000001,  0.806069770000000 ]    mass: 87.620000  - symbol: Sr # 21    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.116268223044711,     0.067127489579330,     0.046626451507663 ] # a*  - [    -0.116268222732520,     0.067127490047618,     0.046626451507663 ] # b*  - [    -0.000000000312192,    -0.134254979626948,     0.046626451507663 ] # c*unit_cell:  lattice:  - [     8.600802310000001,    -0.000000020000000,     0.000000000000000 ] # a  - [    -4.300401140000000,     7.448513300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.447053499999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.816375970000000,  0.033729070000000,  0.419191240000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.966270930000000,  0.782646910000000,  0.419191240000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.217353090000000,  0.183624030000000,  0.419191240000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.782646910000000,  0.816375970000000,  0.580808760000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.183624030000000,  0.966270930000000,  0.580808760000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.033729070000000,  0.217353090000000,  0.580808760000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.483042640000000,  0.367062400000000,  0.752524570000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.632937600000000,  0.115980240000000,  0.752524570000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.884019760000000,  0.516957360000000,  0.752524570000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.449313570000000,  0.149709310000000,  0.914142100000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.850290690000000,  0.299604270000000,  0.914142100000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.700395730000000,  0.550686430000000,  0.914142100000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 13    coordinates: [  0.149709310000000,  0.700395730000000,  0.085857900000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.299604270000000,  0.449313570000000,  0.085857900000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.550686430000000,  0.850290690000000,  0.085857900000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.115980240000000,  0.483042640000000,  0.247475430000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.516957360000000,  0.632937600000000,  0.247475430000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.367062400000000,  0.884019760000000,  0.247475430000000 ]    mass: 10.811000    reduced_to: 6  - symbol: S  # 19    coordinates: [  0.380875210000000,  0.947365380000000,  0.573372740000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.947365380000000,  0.566490160000000,  0.426627260000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.433509840000000,  0.380875210000000,  0.426627260000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.964138900000000,  0.767098630000000,  0.584769340000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.802959710000000,  0.035861100000000,  0.584769340000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.232901370000000,  0.197040290000000,  0.584769340000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.035861100000000,  0.232901370000000,  0.415230660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.197040290000000,  0.964138900000000,  0.415230660000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.767098630000000,  0.802959710000000,  0.415230660000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.566490160000000,  0.619124790000000,  0.573372740000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.619124790000000,  0.052634620000000,  0.426627260000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.052634620000000,  0.433509840000000,  0.573372740000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.047541880000000,  0.280698720000000,  0.906706080000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 32    coordinates: [  0.614032050000000,  0.899823490000000,  0.759960590000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 33    coordinates: [  0.100176510000000,  0.714208550000000,  0.759960590000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 34    coordinates: [  0.630805570000000,  0.100431960000000,  0.918102680000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 35    coordinates: [  0.469626380000000,  0.369194430000000,  0.918102680000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 36    coordinates: [  0.899568040000000,  0.530373620000000,  0.918102680000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 37    coordinates: [  0.702527760000000,  0.566234700000000,  0.748563990000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.863706950000000,  0.297472240000000,  0.748563990000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.433765300000000,  0.136293050000000,  0.748563990000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.233156830000000,  0.952458120000000,  0.906706080000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.285791450000000,  0.385967950000000,  0.759960590000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.719301280000000,  0.766843170000000,  0.906706080000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 43    coordinates: [  0.714208550000000,  0.614032050000000,  0.240039410000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 44    coordinates: [  0.280698720000000,  0.233156830000000,  0.093293920000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 45    coordinates: [  0.766843170000000,  0.047541880000000,  0.093293920000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.297472240000000,  0.433765300000000,  0.251436010000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 47    coordinates: [  0.136293050000000,  0.702527760000000,  0.251436010000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 48    coordinates: [  0.566234700000000,  0.863706950000000,  0.251436010000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 49    coordinates: [  0.369194430000000,  0.899568040000000,  0.081897320000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 50    coordinates: [  0.530373620000000,  0.630805570000000,  0.081897320000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 51    coordinates: [  0.100431960000000,  0.469626380000000,  0.081897320000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 52    coordinates: [  0.899823490000000,  0.285791450000000,  0.240039410000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 53    coordinates: [  0.952458120000000,  0.719301280000000,  0.093293920000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 54    coordinates: [  0.385967950000000,  0.100176510000000,  0.240039410000000 ]    mass: 32.065000    reduced_to: 30  - symbol: Sr # 55    coordinates: [  0.666666670000000,  0.333333330000000,  0.527263560000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 56    coordinates: [  0.333333330000000,  0.666666670000000,  0.472736440000000 ]    mass: 87.620000    reduced_to: 56  - symbol: Sr # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 58    coordinates: [  0.333333330000000,  0.666666670000000,  0.860596890000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.806069780000000 ]    mass: 87.620000    reduced_to: 56  - symbol: Sr # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.193930220000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.139403110000000 ]    mass: 87.620000    reduced_to: 56  - symbol: Sr # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 57supercell:  lattice:  - [     8.600802310000001,    -0.000000020000000,     0.000000000000000 ] # a  - [    -4.300401140000000,     7.448513300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.447053499999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.816375970000000,  0.033729070000000,  0.419191240000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.966270930000000,  0.782646910000000,  0.419191240000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.217353090000000,  0.183624030000000,  0.419191240000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.782646910000000,  0.816375970000000,  0.580808760000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.183624030000000,  0.966270930000000,  0.580808760000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.033729070000000,  0.217353090000000,  0.580808760000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.483042640000000,  0.367062400000000,  0.752524570000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.632937600000000,  0.115980240000000,  0.752524570000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.884019760000000,  0.516957360000000,  0.752524570000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.449313570000000,  0.149709310000000,  0.914142100000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.850290690000000,  0.299604270000000,  0.914142100000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.700395730000000,  0.550686430000000,  0.914142100000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 13    coordinates: [  0.149709310000000,  0.700395730000000,  0.085857900000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.299604270000000,  0.449313570000000,  0.085857900000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.550686430000000,  0.850290690000000,  0.085857900000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.115980240000000,  0.483042640000000,  0.247475430000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.516957360000000,  0.632937600000000,  0.247475430000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.367062400000000,  0.884019760000000,  0.247475430000000 ]    mass: 10.811000    reduced_to: 6  - symbol: S  # 19    coordinates: [  0.380875210000000,  0.947365380000000,  0.573372740000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.947365380000000,  0.566490160000000,  0.426627260000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.433509840000000,  0.380875210000000,  0.426627260000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.964138900000000,  0.767098630000000,  0.584769340000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.802959710000000,  0.035861100000000,  0.584769340000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.232901370000000,  0.197040290000000,  0.584769340000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.035861100000000,  0.232901370000000,  0.415230660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.197040290000000,  0.964138900000000,  0.415230660000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.767098630000000,  0.802959710000000,  0.415230660000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.566490160000000,  0.619124790000000,  0.573372740000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.619124790000000,  0.052634620000000,  0.426627260000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.052634620000000,  0.433509840000000,  0.573372740000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.047541880000000,  0.280698720000000,  0.906706080000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 32    coordinates: [  0.614032050000000,  0.899823490000000,  0.759960590000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 33    coordinates: [  0.100176510000000,  0.714208550000000,  0.759960590000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 34    coordinates: [  0.630805570000000,  0.100431960000000,  0.918102680000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 35    coordinates: [  0.469626380000000,  0.369194430000000,  0.918102680000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 36    coordinates: [  0.899568040000000,  0.530373620000000,  0.918102680000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 37    coordinates: [  0.702527760000000,  0.566234700000000,  0.748563990000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.863706950000000,  0.297472240000000,  0.748563990000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.433765300000000,  0.136293050000000,  0.748563990000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.233156830000000,  0.952458120000000,  0.906706080000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.285791450000000,  0.385967950000000,  0.759960590000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.719301280000000,  0.766843170000000,  0.906706080000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 43    coordinates: [  0.714208550000000,  0.614032050000000,  0.240039410000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 44    coordinates: [  0.280698720000000,  0.233156830000000,  0.093293920000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 45    coordinates: [  0.766843170000000,  0.047541880000000,  0.093293920000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.297472240000000,  0.433765300000000,  0.251436010000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 47    coordinates: [  0.136293050000000,  0.702527760000000,  0.251436010000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 48    coordinates: [  0.566234700000000,  0.863706950000000,  0.251436010000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 49    coordinates: [  0.369194430000000,  0.899568040000000,  0.081897320000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 50    coordinates: [  0.530373620000000,  0.630805570000000,  0.081897320000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 51    coordinates: [  0.100431960000000,  0.469626380000000,  0.081897320000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 52    coordinates: [  0.899823490000000,  0.285791450000000,  0.240039410000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 53    coordinates: [  0.952458120000000,  0.719301280000000,  0.093293920000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 54    coordinates: [  0.385967950000000,  0.100176510000000,  0.240039410000000 ]    mass: 32.065000    reduced_to: 30  - symbol: Sr # 55    coordinates: [  0.666666670000000,  0.333333330000000,  0.527263560000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 56    coordinates: [  0.333333330000000,  0.666666670000000,  0.472736440000000 ]    mass: 87.620000    reduced_to: 56  - symbol: Sr # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 58    coordinates: [  0.333333330000000,  0.666666670000000,  0.860596890000000 ]    mass: 87.620000    reduced_to: 55  - 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