# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1dbe6aa0-b1eb-4b76-b56a-64177d1bbe49/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 SbHO3 / Fdd2 (43) / materials id 626218](https://mdr.nims.go.jp/datasets/289dc51f-ffcd-4a15-852b-6d0495644dc5)

## 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: "Fdd2"  number: 43  Hall_symbol: "F 2 -2d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.327344805000000,     5.313067495000000 ] # a  - [     4.984015800000000,     0.000000000000000,     5.313067495000000 ] # b  - [     4.984015800000000,     5.327344805000000,     0.000000000000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.251832740000000,  0.252067060000000,  0.998616860000000 ]    mass: 121.760000  - symbol: Sb # 2    coordinates: [  0.752516660000000,  0.251383140000000,  0.997932940000000 ]    mass: 121.760000  - symbol: Sb # 3    coordinates: [  0.252067060000000,  0.251832740000000,  0.497483340000000 ]    mass: 121.760000  - symbol: Sb # 4    coordinates: [  0.251383140000000,  0.752516660000000,  0.998167260000000 ]    mass: 121.760000  - symbol: H  # 5    coordinates: [  0.515505120000000,  0.849305180000000,  0.592542420000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.849305180000000,  0.515505120000000,  0.042647280000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.207352720000000,  0.657457580000000,  0.400694820000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.657457580000000,  0.207352720000000,  0.734494880000000 ]    mass: 1.007940  - symbol: O  # 9    coordinates: [  0.351554200000000,  0.912583660000000,  0.659383660000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.912583660000000,  0.351554200000000,  0.076478480000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.939910400000000,  0.939910400000000,  0.060089600000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.319373510000000,  0.319373510000000,  0.680626490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.307698720000000,  0.938546380000000,  0.072289640000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.938546380000000,  0.307698720000000,  0.681465260000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.173521520000000,  0.590616340000000,  0.337416340000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.590616340000000,  0.173521520000000,  0.898445800000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.569373510000000,  0.569373510000000,  0.930626490000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.189910400000000,  0.189910400000000,  0.310089600000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.177710360000000,  0.568534740000000,  0.942301280000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.568534740000000,  0.177710360000000,  0.311453620000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.100320709256179,     0.093855385431542,     0.094107594242034 ] # a*  - [     0.100320709256179,    -0.093855385431542,     0.094107594242034 ] # b*  - [     0.100320709256179,     0.093855385431542,    -0.094107594242034 ] # c*unit_cell:  lattice:  - [     9.968031600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.654689610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.626134990000001 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.125341960000000,  0.625224800000000,  0.751949900000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.624658040000000,  0.875224800000000,  0.501949900000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.874658040000000,  0.374775200000000,  0.751949900000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.875341960000000,  0.624775200000000,  0.501949900000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.125341960000000,  0.125224800000000,  0.251949900000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 6    coordinates: [  0.624658040000000,  0.375224800000000,  0.001949900000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 7    coordinates: [  0.874658040000000,  0.874775200000000,  0.251949900000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 8    coordinates: [  0.875341960000000,  0.124775200000000,  0.001949900000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 9    coordinates: [  0.625341960000000,  0.625224800000000,  0.251949900000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 10    coordinates: [  0.124658040000000,  0.875224800000000,  0.001949900000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 11    coordinates: [  0.374658040000000,  0.374775200000000,  0.251949900000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 12    coordinates: [  0.375341960000000,  0.624775200000000,  0.001949900000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 13    coordinates: [  0.625341960000000,  0.125224800000000,  0.751949900000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 14    coordinates: [  0.124658040000000,  0.375224800000000,  0.501949900000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 15    coordinates: [  0.374658040000000,  0.874775200000000,  0.751949900000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 16    coordinates: [  0.375341960000000,  0.124775200000000,  0.501949900000000 ]    mass: 121.760000    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.720923800000000,  0.554023770000000,  0.682405150000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.279076200000000,  0.445976230000000,  0.682405150000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.529076200000000,  0.804023770000000,  0.932405150000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.970923800000000,  0.695976230000000,  0.932405150000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.720923800000000,  0.054023770000000,  0.182405150000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 22    coordinates: [  0.279076200000000,  0.945976230000000,  0.182405150000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 23    coordinates: [  0.529076200000000,  0.304023770000000,  0.432405150000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 24    coordinates: [  0.970923800000000,  0.195976230000000,  0.432405150000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 25    coordinates: [  0.220923800000000,  0.554023770000000,  0.182405150000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 26    coordinates: [  0.779076200000000,  0.445976230000000,  0.182405150000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 27    coordinates: [  0.029076200000000,  0.804023770000000,  0.432405150000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.470923800000000,  0.695976230000000,  0.432405150000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 29    coordinates: [  0.220923800000000,  0.054023770000000,  0.682405150000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.779076200000000,  0.945976230000000,  0.682405150000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.029076200000000,  0.304023770000000,  0.932405150000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.470923800000000,  0.195976230000000,  0.932405150000000 ]    mass: 1.007940    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.785983660000000,  0.505468930000000,  0.632068930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.214016340000000,  0.494531070000000,  0.632068930000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.939910400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.819373510000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.505418010000000,  0.189994180000000,  0.623122550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.494581990000000,  0.810005820000000,  0.623122550000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.464016340000000,  0.755468930000000,  0.882068930000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.035983660000000,  0.744531070000000,  0.882068930000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.750000000000000,  0.750000000000000,  0.569373510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.250000000000000,  0.750000000000000,  0.689910400000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.755418010000000,  0.060005820000000,  0.873122550000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.744581990000000,  0.439994180000000,  0.873122550000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.785983660000000,  0.005468930000000,  0.132068930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.214016340000000,  0.994531070000000,  0.132068930000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.439910400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.319373510000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.505418010000000,  0.689994180000000,  0.123122550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.494581990000000,  0.310005820000000,  0.123122550000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 51    coordinates: [  0.464016340000000,  0.255468930000000,  0.382068930000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 52    coordinates: [  0.035983660000000,  0.244531070000000,  0.382068930000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 53    coordinates: [  0.750000000000000,  0.250000000000000,  0.069373510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.189910400000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 55    coordinates: [  0.755418010000000,  0.560005820000000,  0.373122550000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 56    coordinates: [  0.744581990000000,  0.939994180000000,  0.373122550000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 57    coordinates: [  0.285983660000000,  0.505468930000000,  0.132068930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.714016340000000,  0.494531070000000,  0.132068930000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.439910400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.319373510000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.005418010000000,  0.189994180000000,  0.123122550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.994581990000000,  0.810005820000000,  0.123122550000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.964016340000000,  0.755468930000000,  0.382068930000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.535983660000000,  0.744531070000000,  0.382068930000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.250000000000000,  0.750000000000000,  0.069373510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.750000000000000,  0.750000000000000,  0.189910400000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.255418010000000,  0.060005820000000,  0.373122550000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.244581990000000,  0.439994180000000,  0.373122550000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.285983660000000,  0.005468930000000,  0.632068930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 70    coordinates: [  0.714016340000000,  0.994531070000000,  0.632068930000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.939910400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.000000000000000,  0.819373510000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 73    coordinates: [  0.005418010000000,  0.689994180000000,  0.623122550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 74    coordinates: [  0.994581990000000,  0.310005820000000,  0.623122550000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 75    coordinates: [  0.964016340000000,  0.255468930000000,  0.882068930000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 76    coordinates: [  0.535983660000000,  0.244531070000000,  0.882068930000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.569373510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.689910400000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 79    coordinates: [  0.255418010000000,  0.560005820000000,  0.873122550000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 80    coordinates: [  0.244581990000000,  0.939994180000000,  0.873122550000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     9.968031600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.654689610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.626134990000001 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.125341960000000,  0.625224800000000,  0.751949900000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.624658040000000,  0.875224800000000,  0.501949900000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.874658040000000,  0.374775200000000,  0.751949900000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.875341960000000,  0.624775200000000,  0.501949900000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.125341960000000,  0.125224800000000,  0.251949900000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 6    coordinates: [  0.624658040000000,  0.375224800000000,  0.001949900000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 7    coordinates: [  0.874658040000000,  0.874775200000000,  0.251949900000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 8    coordinates: [  0.875341960000000,  0.124775200000000,  0.001949900000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 9    coordinates: [  0.625341960000000,  0.625224800000000,  0.251949900000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 10    coordinates: [  0.124658040000000,  0.875224800000000,  0.001949900000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 11    coordinates: [  0.374658040000000,  0.374775200000000,  0.251949900000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 12    coordinates: [  0.375341960000000,  0.624775200000000,  0.001949900000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 13    coordinates: [  0.625341960000000,  0.125224800000000,  0.751949900000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 14    coordinates: [  0.124658040000000,  0.375224800000000,  0.501949900000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 15    coordinates: [  0.374658040000000,  0.874775200000000,  0.751949900000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 16    coordinates: [  0.375341960000000,  0.124775200000000,  0.501949900000000 ]    mass: 121.760000    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.720923800000000,  0.554023770000000,  0.682405150000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.279076200000000,  0.445976230000000,  0.682405150000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.529076200000000,  0.804023770000000,  0.932405150000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.970923800000000,  0.695976230000000,  0.932405150000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.720923800000000,  0.054023770000000,  0.182405150000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 22    coordinates: [  0.279076200000000,  0.945976230000000,  0.182405150000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 23    coordinates: [  0.529076200000000,  0.304023770000000,  0.432405150000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 24    coordinates: [  0.970923800000000,  0.195976230000000,  0.432405150000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 25    coordinates: [  0.220923800000000,  0.554023770000000,  0.182405150000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 26    coordinates: [  0.779076200000000,  0.445976230000000,  0.182405150000000 ]    mass: 1.007940    reduced_to: 18  - 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