# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8239c8a-b5ef-4e3b-b2c8-3dfbb9d22139/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 Li9Bi3P8O29 / P-3c1 (165) / materials id 585305](https://mdr.nims.go.jp/datasets/b2226e7c-ee70-4fd7-bc79-dac569c43d96)

## 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: "P-3c1"  number: 165  Hall_symbol: "-P 3 2\"c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.174097580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.087048790000000,     8.811026970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.984492410000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.892099070000000,  0.671148000000000,  0.939278080000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.107900930000000,  0.779048930000000,  0.560721920000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.779048930000000,  0.107900930000000,  0.939278080000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.892099070000000,  0.220951070000000,  0.439278080000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.779048930000000,  0.671148000000000,  0.439278080000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.107900930000000,  0.328852000000000,  0.060721920000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.378718660000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.621281340000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.671148000000000,  0.779048930000000,  0.060721920000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.671148000000000,  0.892099070000000,  0.560721920000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 13    coordinates: [  0.328852000000000,  0.107900930000000,  0.439278080000000 ]    mass: 6.941000  - symbol: Li # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.878718660000000 ]    mass: 6.941000  - symbol: Li # 15    coordinates: [  0.328852000000000,  0.220951070000000,  0.939278080000000 ]    mass: 6.941000  - symbol: Li # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.121281340000000 ]    mass: 6.941000  - symbol: Li # 17    coordinates: [  0.220951070000000,  0.328852000000000,  0.560721920000000 ]    mass: 6.941000  - symbol: Li # 18    coordinates: [  0.220951070000000,  0.892099070000000,  0.060721920000000 ]    mass: 6.941000  - symbol: Bi # 19    coordinates: [  0.000000000000000,  0.439734430000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 20    coordinates: [  0.560265570000000,  0.000000000000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 21    coordinates: [  0.000000000000000,  0.560265570000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 22    coordinates: [  0.439734430000000,  0.000000000000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.439734430000000,  0.439734430000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.560265570000000,  0.560265570000000,  0.250000000000000 ]    mass: 208.980400  - symbol: P  # 25    coordinates: [  0.213140060000000,  0.303822270000000,  0.346880980000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.388484230000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.303822270000000,  0.213140060000000,  0.153119020000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.611515770000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.888484230000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.786859940000000,  0.696177730000000,  0.653119020000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.696177730000000,  0.909317780000000,  0.346880980000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.090682220000000,  0.303822270000000,  0.846880980000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.213140060000000,  0.909317780000000,  0.846880980000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.696177730000000,  0.786859940000000,  0.846880980000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.111515770000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.909317780000000,  0.696177730000000,  0.153119020000000 ]    mass: 30.973762  - symbol: P  # 37    coordinates: [  0.786859940000000,  0.090682220000000,  0.153119020000000 ]    mass: 30.973762  - symbol: P  # 38    coordinates: [  0.303822270000000,  0.090682220000000,  0.653119020000000 ]    mass: 30.973762  - symbol: P  # 39    coordinates: [  0.909317780000000,  0.213140060000000,  0.653119020000000 ]    mass: 30.973762  - symbol: P  # 40    coordinates: [  0.090682220000000,  0.786859940000000,  0.346880980000000 ]    mass: 30.973762  - symbol: O  # 41    coordinates: [  0.763954880000000,  0.706445830000000,  0.152882240000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.866599130000000,  0.528472800000000,  0.157069900000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.778446100000000,  0.778446100000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.057509070000000,  0.293554170000000,  0.347117760000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.661873670000000,  0.133400870000000,  0.157069900000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.293554170000000,  0.057509070000000,  0.152882240000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.791446810000000,  0.491955810000000,  0.850010660000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.791446810000000,  0.299491000000000,  0.350010660000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.338126330000000,  0.471527200000000,  0.342930100000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.217608190000000,  0.994877750000000,  0.567225720000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.005122250000000,  0.782391810000000,  0.067225720000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.508044190000000,  0.208553190000000,  0.350010660000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.866599130000000,  0.338126330000000,  0.657069900000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.236045120000000,  0.942490930000000,  0.347117760000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.508044190000000,  0.299491000000000,  0.850010660000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.661873670000000,  0.528472800000000,  0.657069900000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.782391810000000,  0.777269580000000,  0.932774280000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.491955810000000,  0.791446810000000,  0.649989340000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.133400870000000,  0.471527200000000,  0.842930100000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.942490930000000,  0.236045120000000,  0.152882240000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.778446100000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.471527200000000,  0.133400870000000,  0.657069900000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.942490930000000,  0.706445830000000,  0.652882240000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.706445830000000,  0.763954880000000,  0.347117760000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.778446100000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.208553190000000,  0.508044190000000,  0.149989340000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.528472800000000,  0.661873670000000,  0.842930100000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.471527200000000,  0.338126330000000,  0.157069900000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.700509000000000,  0.208553190000000,  0.850010660000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.221553900000000,  0.221553900000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.706445830000000,  0.942490930000000,  0.847117760000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.333333330000000,  0.666666670000000,  0.504262240000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.217608190000000,  0.222730420000000,  0.067225720000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.005122250000000,  0.222730420000000,  0.567225720000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.293554170000000,  0.236045120000000,  0.652882240000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.528472800000000,  0.866599130000000,  0.342930100000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.236045120000000,  0.293554170000000,  0.847117760000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.666666670000000,  0.333333330000000,  0.495737760000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.994877750000000,  0.217608190000000,  0.932774280000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.299491000000000,  0.791446810000000,  0.149989340000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.208553190000000,  0.700509000000000,  0.649989340000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.777269580000000,  0.994877750000000,  0.067225720000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.666666670000000,  0.333333330000000,  0.995737760000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.000000000000000,  0.221553900000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.221553900000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.222730420000000,  0.005122250000000,  0.932774280000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.338126330000000,  0.866599130000000,  0.842930100000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.222730420000000,  0.217608190000000,  0.432774280000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.333333330000000,  0.666666670000000,  0.004262240000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.057509070000000,  0.763954880000000,  0.847117760000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.299491000000000,  0.508044190000000,  0.649989340000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.133400870000000,  0.661873670000000,  0.342930100000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.782391810000000,  0.005122250000000,  0.432774280000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.763954880000000,  0.057509070000000,  0.652882240000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.777269580000000,  0.782391810000000,  0.567225720000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.700509000000000,  0.491955810000000,  0.350010660000000 ]    mass: 15.999400  - symbol: O  # 97    coordinates: [  0.994877750000000,  0.777269580000000,  0.432774280000000 ]    mass: 15.999400  - symbol: O  # 98    coordinates: [  0.491955810000000,  0.700509000000000,  0.149989340000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.098288815507901,     0.056747074058723,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.113494148117447,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071507779523333 ] # c*unit_cell:  lattice:  - [    10.174097580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.087048790000000,     8.811026970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.984492410000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.892099070000000,  0.671148000000000,  0.939278080000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.107900930000000,  0.779048930000000,  0.560721920000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.779048930000000,  0.107900930000000,  0.939278080000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.892099070000000,  0.220951070000000,  0.439278080000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.779048930000000,  0.671148000000000,  0.439278080000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.107900930000000,  0.328852000000000,  0.060721920000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.378718660000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.621281340000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.671148000000000,  0.779048930000000,  0.060721920000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.671148000000000,  0.892099070000000,  0.560721920000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.328852000000000,  0.107900930000000,  0.439278080000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.878718660000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.328852000000000,  0.220951070000000,  0.939278080000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.121281340000000 ]    mass: 6.941000    reduced_to: 16  - symbol: Li # 17    coordinates: [  0.220951070000000,  0.328852000000000,  0.560721920000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.220951070000000,  0.892099070000000,  0.060721920000000 ]    mass: 6.941000    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.000000000000000,  0.439734430000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.560265570000000,  0.000000000000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.000000000000000,  0.560265570000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.439734430000000,  0.000000000000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.439734430000000,  0.439734430000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.560265570000000,  0.560265570000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.213140060000000,  0.303822270000000,  0.346880980000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.388484230000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.303822270000000,  0.213140060000000,  0.153119020000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.611515770000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.888484230000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.786859940000000,  0.696177730000000,  0.653119020000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.696177730000000,  0.909317780000000,  0.346880980000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.090682220000000,  0.303822270000000,  0.846880980000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.213140060000000,  0.909317780000000,  0.846880980000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.696177730000000,  0.786859940000000,  0.846880980000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.111515770000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.909317780000000,  0.696177730000000,  0.153119020000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.786859940000000,  0.090682220000000,  0.153119020000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.303822270000000,  0.090682220000000,  0.653119020000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.909317780000000,  0.213140060000000,  0.653119020000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.090682220000000,  0.786859940000000,  0.346880980000000 ]    mass: 30.973762    reduced_to: 40  - 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