# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/59f9791b-3186-4077-8629-9e27e67d3865/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 P2O5 / Fdd2 (43) / materials id 2452](https://mdr.nims.go.jp/datasets/e6bc7e77-9c8c-46bf-9d6b-1fa126076c93)

## 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,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     8.212666530000000,     2.697834055000000 ] # a  - [     4.065631965000000,     0.000000000000000,     2.697834055000000 ] # b  - [     4.065631965000000,     8.212666530000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.849154000000000,  0.402235800000000,  0.263582560000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.402235800000000,  0.849154000000000,  0.485027640000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.764972360000000,  0.986417440000000,  0.847764200000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.986417440000000,  0.764972360000000,  0.400846000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.503651150000000,  0.503651150000000,  0.996348850000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.253651150000000,  0.253651150000000,  0.746348850000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.485552590000000,  0.359233530000000,  0.786485490000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.359233530000000,  0.485552590000000,  0.368728390000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.881271610000000,  0.463514510000000,  0.890766470000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.463514510000000,  0.881271610000000,  0.764447410000000 ]    mass: 15.999400  - symbol: P  # 11    coordinates: [  0.552302230000000,  0.241870750000000,  0.598272110000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.241870750000000,  0.552302230000000,  0.607554910000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.642445090000000,  0.651727890000000,  0.008129250000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.651727890000000,  0.642445090000000,  0.697697770000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.122982110605282,     0.060881566075227,     0.185333860351170 ] # a*  - [     0.122982110605282,    -0.060881566075227,     0.185333860351170 ] # b*  - [     0.122982110605282,     0.060881566075227,    -0.185333860351170 ] # c*unit_cell:  lattice:  - [     8.131263929999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.425333060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.395668110000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.332909180000000,  0.056368280000000,  0.125694900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.167090820000000,  0.943631720000000,  0.625694900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.417090820000000,  0.806368280000000,  0.375694900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.082909180000000,  0.193631720000000,  0.875694900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.003651150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.753651150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.572859510000000,  0.136019040000000,  0.922393060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.427140490000000,  0.863980960000000,  0.922393060000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.677140490000000,  0.886019040000000,  0.672393060000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.322859510000000,  0.113980960000000,  0.672393060000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.332909180000000,  0.556368280000000,  0.625694900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.167090820000000,  0.443631720000000,  0.125694900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 13    coordinates: [  0.417090820000000,  0.306368280000000,  0.875694900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 14    coordinates: [  0.082909180000000,  0.693631720000000,  0.375694900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.250000000000000,  0.503651150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.253651150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 17    coordinates: [  0.572859510000000,  0.636019040000000,  0.422393060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 18    coordinates: [  0.427140490000000,  0.363980960000000,  0.422393060000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 19    coordinates: [  0.677140490000000,  0.386019040000000,  0.172393060000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 20    coordinates: [  0.322859510000000,  0.613980960000000,  0.172393060000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 21    coordinates: [  0.832909180000000,  0.056368280000000,  0.625694900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.667090820000000,  0.943631720000000,  0.125694900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 23    coordinates: [  0.917090820000000,  0.806368280000000,  0.875694900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 24    coordinates: [  0.582909180000000,  0.193631720000000,  0.375694900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.503651150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.253651150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 27    coordinates: [  0.072859510000000,  0.136019040000000,  0.422393060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.927140490000000,  0.863980960000000,  0.422393060000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 29    coordinates: [  0.177140490000000,  0.886019040000000,  0.172393060000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 30    coordinates: [  0.822859510000000,  0.113980960000000,  0.172393060000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.832909180000000,  0.556368280000000,  0.125694900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.667090820000000,  0.443631720000000,  0.625694900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 33    coordinates: [  0.917090820000000,  0.306368280000000,  0.375694900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 34    coordinates: [  0.582909180000000,  0.693631720000000,  0.875694900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.003651150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.753651150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 37    coordinates: [  0.072859510000000,  0.636019040000000,  0.922393060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 38    coordinates: [  0.927140490000000,  0.363980960000000,  0.922393060000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 39    coordinates: [  0.177140490000000,  0.386019040000000,  0.672393060000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.822859510000000,  0.613980960000000,  0.672393060000000 ]    mass: 15.999400    reduced_to: 10  - symbol: P  # 41    coordinates: [  0.420071430000000,  0.075287170000000,  0.897086490000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.079928570000000,  0.924712830000000,  0.397086490000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.829928570000000,  0.825287170000000,  0.647086490000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.170071430000000,  0.174712830000000,  0.647086490000000 ]    mass: 30.973762    reduced_to: 44  - symbol: P  # 45    coordinates: [  0.420071430000000,  0.575287170000000,  0.397086490000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 46    coordinates: [  0.079928570000000,  0.424712830000000,  0.897086490000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 47    coordinates: [  0.829928570000000,  0.325287170000000,  0.147086490000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 48    coordinates: [  0.170071430000000,  0.674712830000000,  0.147086490000000 ]    mass: 30.973762    reduced_to: 44  - symbol: P  # 49    coordinates: [  0.920071430000000,  0.075287170000000,  0.397086490000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 50    coordinates: [  0.579928570000000,  0.924712830000000,  0.897086490000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 51    coordinates: [  0.329928570000000,  0.825287170000000,  0.147086490000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 52    coordinates: [  0.670071430000000,  0.174712830000000,  0.147086490000000 ]    mass: 30.973762    reduced_to: 44  - symbol: P  # 53    coordinates: [  0.920071430000000,  0.575287170000000,  0.897086490000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 54    coordinates: [  0.579928570000000,  0.424712830000000,  0.397086490000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 55    coordinates: [  0.329928570000000,  0.325287170000000,  0.647086490000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 56    coordinates: [  0.670071430000000,  0.674712830000000,  0.647086490000000 ]    mass: 30.973762    reduced_to: 44supercell:  lattice:  - [     8.131263929999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.425333060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.791336220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.332909180000000,  0.056368280000000,  0.062847450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.332909180000000,  0.056368280000000,  0.562847450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.167090820000000,  0.943631720000000,  0.312847450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.167090820000000,  0.943631720000000,  0.812847450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.417090820000000,  0.806368280000000,  0.187847450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.417090820000000,  0.806368280000000,  0.687847450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.082909180000000,  0.193631720000000,  0.437847450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.082909180000000,  0.193631720000000,  0.937847450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.001825575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.501825575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.376825575000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.876825575000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.572859510000000,  0.136019040000000,  0.461196530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.572859510000000,  0.136019040000000,  0.961196530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.427140490000000,  0.863980960000000,  0.461196530000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.427140490000000,  0.863980960000000,  0.961196530000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.677140490000000,  0.886019040000000,  0.336196530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.677140490000000,  0.886019040000000,  0.836196530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.322859510000000,  0.113980960000000,  0.336196530000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.322859510000000,  0.113980960000000,  0.836196530000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.332909180000000,  0.556368280000000,  0.312847450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.332909180000000,  0.556368280000000,  0.812847450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.167090820000000,  0.443631720000000,  0.062847450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 24    coordinates: [  0.167090820000000,  0.443631720000000,  0.562847450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 25    coordinates: [  0.417090820000000,  0.306368280000000,  0.437847450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.417090820000000,  0.306368280000000,  0.937847450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 27    coordinates: [  0.082909180000000,  0.693631720000000,  0.187847450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.082909180000000,  0.693631720000000,  0.687847450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.251825575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 30    coordinates: [  0.250000000000000,  0.250000000000000,  0.751825575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.126825575000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.626825575000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 33    coordinates: [  0.572859510000000,  0.636019040000000,  0.211196530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 34    coordinates: [  0.572859510000000,  0.636019040000000,  0.711196530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 35    coordinates: [  0.427140490000000,  0.363980960000000,  0.211196530000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 36    coordinates: [  0.427140490000000,  0.363980960000000,  0.711196530000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 37    coordinates: [  0.677140490000000,  0.386019040000000,  0.086196530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 38    coordinates: [  0.677140490000000,  0.386019040000000,  0.586196530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 39    coordinates: [  0.322859510000000,  0.613980960000000,  0.086196530000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 40    coordinates: [  0.322859510000000,  0.613980960000000,  0.586196530000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 41    coordinates: [  0.832909180000000,  0.056368280000000,  0.312847450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.832909180000000,  0.056368280000000,  0.812847450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.667090820000000,  0.943631720000000,  0.062847450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 44    coordinates: [  0.667090820000000,  0.943631720000000,  0.562847450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 45    coordinates: [  0.917090820000000,  0.806368280000000,  0.437847450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 46    coordinates: [  0.917090820000000,  0.806368280000000,  0.937847450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 47    coordinates: [  0.582909180000000,  0.193631720000000,  0.187847450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 48    coordinates: [  0.582909180000000,  0.193631720000000,  0.687847450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.251825575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.751825575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.126825575000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.626825575000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 53    coordinates: [  0.072859510000000,  0.136019040000000,  0.211196530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 54    coordinates: [  0.072859510000000,  0.136019040000000,  0.711196530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 55    coordinates: [  0.927140490000000,  0.863980960000000,  0.211196530000000 ]    mass: 15.999400    reduced_to: 15  - 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