# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c66c88ab-b8d4-4ac2-938a-cbfdf46fdc1b/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 LaSb5O12 / R-3m (166) / materials id 31419](https://mdr.nims.go.jp/datasets/cdfd2a1f-6025-465d-ab22-ad83a8099c28)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     3.654135640000003,     2.109716196666664,     5.487320513333327 ] # a  - [    -3.654135639999996,     2.109716196666664,     5.487320513333327 ] # b  - [     0.000000000000004,    -4.219432393333335,     5.487320513333327 ] # c  points:  - symbol: O  # 1    coordinates: [  0.950594580000000,  0.347792560000001,  0.347792550000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.347792550000000,  0.950594590000001,  0.347792550000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.347792550000000,  0.347792560000001,  0.950594580000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.049405420000000,  0.652207430000000,  0.652207450000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.652207450000000,  0.049405400000000,  0.652207450000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.652207450000000,  0.652207430000000,  0.049405420000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.757704990000000,  0.379940020000001,  0.757704990000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.379940030000000,  0.757704980000001,  0.757704990000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.757704990000000,  0.757704980000001,  0.379940030000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.620059980000000,  0.242295020000000,  0.242295020000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.242295020000000,  0.242295020000000,  0.620059980000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.242295020000000,  0.620059980000000,  0.242295020000000 ]    mass: 15.999400  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.499999990000001,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.500000000000000,  0.999999990000001,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.500000000000000,  0.499999990000001,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.150222500000000,  0.150222510000003,  0.150222500000000 ]    mass: 121.760000  - symbol: Sb # 17    coordinates: [  0.849777500000000,  0.849777510000002,  0.849777500000000 ]    mass: 121.760000  - symbol: La # 18    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.136831264424547,     0.078999567301990,     0.060746102314123 ] # a*  - [    -0.136831264424547,     0.078999567301990,     0.060746102314123 ] # b*  - [    -0.000000000000000,    -0.157999134603980,     0.060746102314123 ] # c*unit_cell:  lattice:  - [     7.308271280000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.654135640000000,     6.329148590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.461961540000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.735201350000000,  0.867600680000000,  0.215393230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.132399320000000,  0.867600680000000,  0.215393230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.132399320000000,  0.264798650000000,  0.215393230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.931465320000000,  0.465732650000000,  0.117940100000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.534267350000000,  0.465732650000000,  0.117940100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.534267350000000,  0.068534680000000,  0.117940100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.459254990000000,  0.540745010000000,  0.298450000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.081490030000000,  0.540745010000000,  0.298450000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.459254990000000,  0.918509970000000,  0.298450000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.585176640000000,  0.792588320000000,  0.034883340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.207411680000000,  0.414823360000000,  0.034883340000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.207411680000000,  0.792588320000000,  0.034883340000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.401868010000000,  0.200934010000000,  0.548726570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.799065990000000,  0.200934010000000,  0.548726570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.799065990000000,  0.598131990000000,  0.548726570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.598131990000000,  0.799065990000000,  0.451273430000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.200934010000000,  0.799065990000000,  0.451273430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.200934010000000,  0.401868010000000,  0.451273430000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.125921660000000,  0.874078340000000,  0.631783330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.748156700000000,  0.874078340000000,  0.631783330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.125921660000000,  0.251843300000000,  0.631783330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.251843300000000,  0.125921660000000,  0.368216670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.874078340000000,  0.748156700000000,  0.368216670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.874078340000000,  0.125921660000000,  0.368216670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.068534680000000,  0.534267350000000,  0.882059900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.465732650000000,  0.534267350000000,  0.882059900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.465732650000000,  0.931465320000000,  0.882059900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.264798650000000,  0.132399320000000,  0.784606770000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.867600680000000,  0.132399320000000,  0.784606770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.867600680000000,  0.735201350000000,  0.784606770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.792588320000000,  0.207411680000000,  0.965116660000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.414823360000000,  0.207411680000000,  0.965116660000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.792588320000000,  0.585176640000000,  0.965116660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.918509970000000,  0.459254990000000,  0.701550000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.540745010000000,  0.081490030000000,  0.701550000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.540745010000000,  0.459254990000000,  0.701550000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sb # 37    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 39    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.816889170000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Sb # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.516444170000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 42    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 43    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 44    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.150222500000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Sb # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.849777500000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 50    coordinates: [  0.666666670000000,  0.333333330000000,  0.483555830000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Sb # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.183110830000000 ]    mass: 121.760000    reduced_to: 41  - symbol: La # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 138.905470    reduced_to: 52  - symbol: La # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 52  - symbol: La # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 138.905470    reduced_to: 52supercell:  lattice:  - [     7.308271280000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.654135640000000,     6.329148590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.461961540000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.735201350000000,  0.867600680000000,  0.215393230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.132399320000000,  0.867600680000000,  0.215393230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.132399320000000,  0.264798650000000,  0.215393230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.931465320000000,  0.465732650000000,  0.117940100000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.534267350000000,  0.465732650000000,  0.117940100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.534267350000000,  0.068534680000000,  0.117940100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.459254990000000,  0.540745010000000,  0.298450000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.081490030000000,  0.540745010000000,  0.298450000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.459254990000000,  0.918509970000000,  0.298450000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.585176640000000,  0.792588320000000,  0.034883340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.207411680000000,  0.414823360000000,  0.034883340000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.207411680000000,  0.792588320000000,  0.034883340000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.401868010000000,  0.200934010000000,  0.548726570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.799065990000000,  0.200934010000000,  0.548726570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.799065990000000,  0.598131990000000,  0.548726570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.598131990000000,  0.799065990000000,  0.451273430000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.200934010000000,  0.799065990000000,  0.451273430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.200934010000000,  0.401868010000000,  0.451273430000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.125921660000000,  0.874078340000000,  0.631783330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.748156700000000,  0.874078340000000,  0.631783330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.125921660000000,  0.251843300000000,  0.631783330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.251843300000000,  0.125921660000000,  0.368216670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.874078340000000,  0.748156700000000,  0.368216670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.874078340000000,  0.125921660000000,  0.368216670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.068534680000000,  0.534267350000000,  0.882059900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.465732650000000,  0.534267350000000,  0.882059900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.465732650000000,  0.931465320000000,  0.882059900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.264798650000000,  0.132399320000000,  0.784606770000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.867600680000000,  0.132399320000000,  0.784606770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.867600680000000,  0.735201350000000,  0.784606770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.792588320000000,  0.207411680000000,  0.965116660000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.414823360000000,  0.207411680000000,  0.965116660000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.792588320000000,  0.585176640000000,  0.965116660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.918509970000000,  0.459254990000000,  0.701550000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.540745010000000,  0.081490030000000,  0.701550000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.540745010000000,  0.459254990000000,  0.701550000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sb # 37    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 39    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.816889170000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Sb # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.516444170000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 42    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 43    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 44    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.150222500000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Sb # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.849777500000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 50    coordinates: [  0.666666670000000,  0.333333330000000,  0.483555830000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Sb # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.183110830000000 ]    mass: 121.760000    reduced_to: 41  - symbol: La # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 138.905470    reduced_to: 52  - symbol: La # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 52  - 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