# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a42709b5-77a2-404e-ad60-62794925892e/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 Si(Bi3O5)4 / I23 (197) / materials id 23492](https://mdr.nims.go.jp/datasets/1878388f-cf5c-4b6e-aaf8-c50590971835)

## 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: "I23"  number: 197  Hall_symbol: "I 2 2 3"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:  - [    -5.023847235000000,     5.023847235000000,     5.023847235000000 ] # a  - [     5.023847235000000,    -5.023847235000000,     5.023847235000000 ] # b  - [     5.023847235000000,     5.023847235000000,    -5.023847235000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.809139500000000,  0.809139500000000,  0.809139500000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.190860500000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.190860500000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.190860500000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.399540000000000,  0.399540000000000,  0.399540000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.600460000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.600460000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.600460000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.388889600000000,  0.747296350000000,  0.620573990000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.611110400000000,  0.231684390000000,  0.358406750000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.126722360000000,  0.768315610000000,  0.379426010000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.768315610000000,  0.379426010000000,  0.126722360000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.358406750000000,  0.611110400000000,  0.231684390000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.873277640000000,  0.252703650000000,  0.641593250000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.252703650000000,  0.641593250000000,  0.873277640000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.641593250000000,  0.873277640000000,  0.252703650000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.231684390000000,  0.358406750000000,  0.611110400000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.620573990000000,  0.388889600000000,  0.747296350000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.747296350000000,  0.620573990000000,  0.388889600000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.379426010000000,  0.126722360000000,  0.768315610000000 ]    mass: 15.999400  - symbol: Si # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Bi # 22    coordinates: [  0.493879280000000,  0.333328840000000,  0.189060860000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.506120720000000,  0.695181580000000,  0.839449560000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.144267980000000,  0.304818420000000,  0.810939140000000 ]    mass: 208.980400  - symbol: Bi # 25    coordinates: [  0.304818420000000,  0.810939140000000,  0.144267980000000 ]    mass: 208.980400  - symbol: Bi # 26    coordinates: [  0.839449560000000,  0.506120720000000,  0.695181580000000 ]    mass: 208.980400  - symbol: Bi # 27    coordinates: [  0.810939140000000,  0.144267980000000,  0.304818420000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.333328840000000,  0.189060860000000,  0.493879280000000 ]    mass: 208.980400  - symbol: Bi # 29    coordinates: [  0.189060860000000,  0.493879280000000,  0.333328840000000 ]    mass: 208.980400  - symbol: Bi # 30    coordinates: [  0.695181580000000,  0.839449560000000,  0.506120720000000 ]    mass: 208.980400  - symbol: Bi # 31    coordinates: [  0.160550440000000,  0.855732020000000,  0.666671160000000 ]    mass: 208.980400  - symbol: Bi # 32    coordinates: [  0.666671160000000,  0.160550440000000,  0.855732020000000 ]    mass: 208.980400  - symbol: Bi # 33    coordinates: [  0.855732020000000,  0.666671160000000,  0.160550440000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.099525319264609,     0.099525319264609 ] # a*  - [     0.099525319264609,     0.000000000000000,     0.099525319264609 ] # b*  - [     0.099525319264609,     0.099525319264609,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.047694470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.047694470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.047694470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.404569750000000,  0.404569750000000,  0.404569750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.095430250000000,  0.095430250000000,  0.904569750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.904569750000000,  0.095430250000000,  0.095430250000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.095430250000000,  0.904569750000000,  0.095430250000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.199770000000000,  0.199770000000000,  0.199770000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.300230000000000,  0.300230000000000,  0.699770000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.699770000000000,  0.300230000000000,  0.300230000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.300230000000000,  0.699770000000000,  0.300230000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.489490370000000,  0.131083620000000,  0.257805980000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.989490370000000,  0.368916380000000,  0.242194020000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.510509630000000,  0.868916380000000,  0.257805980000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.868916380000000,  0.257805980000000,  0.510509630000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.242194020000000,  0.989490370000000,  0.368916380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.010509630000000,  0.631083620000000,  0.242194020000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.631083620000000,  0.242194020000000,  0.010509630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.242194020000000,  0.010509630000000,  0.631083620000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.368916380000000,  0.242194020000000,  0.989490370000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.257805980000000,  0.489490370000000,  0.131083620000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.131083620000000,  0.257805980000000,  0.489490370000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.257805980000000,  0.510509630000000,  0.868916380000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.904569750000000,  0.904569750000000,  0.904569750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.595430250000000,  0.595430250000000,  0.404569750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 23    coordinates: [  0.404569750000000,  0.595430250000000,  0.595430250000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 24    coordinates: [  0.595430250000000,  0.404569750000000,  0.595430250000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 25    coordinates: [  0.699770000000000,  0.699770000000000,  0.699770000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.800230000000000,  0.800230000000000,  0.199770000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 27    coordinates: [  0.199770000000000,  0.800230000000000,  0.800230000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.800230000000000,  0.199770000000000,  0.800230000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 29    coordinates: [  0.989490370000000,  0.631083620000000,  0.757805980000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 30    coordinates: [  0.489490370000000,  0.868916380000000,  0.742194020000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.010509630000000,  0.368916380000000,  0.757805980000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 32    coordinates: [  0.368916380000000,  0.757805980000000,  0.010509630000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 33    coordinates: [  0.742194020000000,  0.489490370000000,  0.868916380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 34    coordinates: [  0.510509630000000,  0.131083620000000,  0.742194020000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 35    coordinates: [  0.131083620000000,  0.742194020000000,  0.510509630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 36    coordinates: [  0.742194020000000,  0.510509630000000,  0.131083620000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 37    coordinates: [  0.868916380000000,  0.742194020000000,  0.489490370000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 38    coordinates: [  0.757805980000000,  0.989490370000000,  0.631083620000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 39    coordinates: [  0.631083620000000,  0.757805980000000,  0.989490370000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 40    coordinates: [  0.757805980000000,  0.010509630000000,  0.368916380000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Si # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Bi # 43    coordinates: [  0.014255210000000,  0.174805650000000,  0.319073630000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 44    coordinates: [  0.514255210000000,  0.325194350000000,  0.180926370000000 ]    mass: 208.980400    reduced_to: 44  - symbol: Bi # 45    coordinates: [  0.485744790000000,  0.325194350000000,  0.819073630000000 ]    mass: 208.980400    reduced_to: 45  - symbol: Bi # 46    coordinates: [  0.325194350000000,  0.819073630000000,  0.485744790000000 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 47    coordinates: [  0.180926370000000,  0.514255210000000,  0.325194350000000 ]    mass: 208.980400    reduced_to: 47  - symbol: Bi # 48    coordinates: [  0.819073630000000,  0.485744790000000,  0.325194350000000 ]    mass: 208.980400    reduced_to: 48  - symbol: Bi # 49    coordinates: [  0.174805650000000,  0.319073630000000,  0.014255210000000 ]    mass: 208.980400    reduced_to: 49  - symbol: Bi # 50    coordinates: [  0.319073630000000,  0.014255210000000,  0.174805650000000 ]    mass: 208.980400    reduced_to: 50  - symbol: Bi # 51    coordinates: [  0.325194350000000,  0.180926370000000,  0.514255210000000 ]    mass: 208.980400    reduced_to: 51  - symbol: Bi # 52    coordinates: [  0.680926370000000,  0.985744790000000,  0.174805650000000 ]    mass: 208.980400    reduced_to: 52  - symbol: Bi # 53    coordinates: [  0.174805650000000,  0.680926370000000,  0.985744790000000 ]    mass: 208.980400    reduced_to: 53  - symbol: Bi # 54    coordinates: [  0.985744790000000,  0.174805650000000,  0.680926370000000 ]    mass: 208.980400    reduced_to: 54  - symbol: Bi # 55    coordinates: [  0.514255210000000,  0.674805650000000,  0.819073630000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 56    coordinates: [  0.014255210000000,  0.825194350000000,  0.680926370000000 ]    mass: 208.980400    reduced_to: 44  - symbol: Bi # 57    coordinates: [  0.985744790000000,  0.825194350000000,  0.319073630000000 ]    mass: 208.980400    reduced_to: 45  - symbol: Bi # 58    coordinates: [  0.825194350000000,  0.319073630000000,  0.985744790000000 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 59    coordinates: [  0.680926370000000,  0.014255210000000,  0.825194350000000 ]    mass: 208.980400    reduced_to: 47  - symbol: Bi # 60    coordinates: [  0.319073630000000,  0.985744790000000,  0.825194350000000 ]    mass: 208.980400    reduced_to: 48  - symbol: Bi # 61    coordinates: [  0.674805650000000,  0.819073630000000,  0.514255210000000 ]    mass: 208.980400    reduced_to: 49  - symbol: Bi # 62    coordinates: [  0.819073630000000,  0.514255210000000,  0.674805650000000 ]    mass: 208.980400    reduced_to: 50  - symbol: Bi # 63    coordinates: [  0.825194350000000,  0.680926370000000,  0.014255210000000 ]    mass: 208.980400    reduced_to: 51  - symbol: Bi # 64    coordinates: [  0.180926370000000,  0.485744790000000,  0.674805650000000 ]    mass: 208.980400    reduced_to: 52  - symbol: Bi # 65    coordinates: [  0.674805650000000,  0.180926370000000,  0.485744790000000 ]    mass: 208.980400    reduced_to: 53  - symbol: Bi # 66    coordinates: [  0.485744790000000,  0.674805650000000,  0.180926370000000 ]    mass: 208.980400    reduced_to: 54supercell:  lattice:  - [    10.047694470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.047694470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.047694470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.404569750000000,  0.404569750000000,  0.404569750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.095430250000000,  0.095430250000000,  0.904569750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.904569750000000,  0.095430250000000,  0.095430250000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.095430250000000,  0.904569750000000,  0.095430250000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.199770000000000,  0.199770000000000,  0.199770000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.300230000000000,  0.300230000000000,  0.699770000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.699770000000000,  0.300230000000000,  0.300230000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.300230000000000,  0.699770000000000,  0.300230000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.489490370000000,  0.131083620000000,  0.257805980000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.989490370000000,  0.368916380000000,  0.242194020000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.510509630000000,  0.868916380000000,  0.257805980000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.868916380000000,  0.257805980000000,  0.510509630000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.242194020000000,  0.989490370000000,  0.368916380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.010509630000000,  0.631083620000000,  0.242194020000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.631083620000000,  0.242194020000000,  0.010509630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.242194020000000,  0.010509630000000,  0.631083620000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.368916380000000,  0.242194020000000,  0.989490370000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.257805980000000,  0.489490370000000,  0.131083620000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.131083620000000,  0.257805980000000,  0.489490370000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.257805980000000,  0.510509630000000,  0.868916380000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.904569750000000,  0.904569750000000,  0.904569750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.595430250000000,  0.595430250000000,  0.404569750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 23    coordinates: [  0.404569750000000,  0.595430250000000,  0.595430250000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 24    coordinates: [  0.595430250000000,  0.404569750000000,  0.595430250000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 25    coordinates: [  0.699770000000000,  0.699770000000000,  0.699770000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.800230000000000,  0.800230000000000,  0.199770000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 27    coordinates: [  0.199770000000000,  0.800230000000000,  0.800230000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.800230000000000,  0.199770000000000,  0.800230000000000 ]    mass: 15.999400    reduced_to: 8  - 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