# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b469e809-f40b-4cad-8c86-3e187ed934e3/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 AlPO4 / F-43m (216) / materials id 37990](https://mdr.nims.go.jp/datasets/f18d22c6-e4fb-4ffd-a866-6eb99e28b44c)

## 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: "F-43m"  number: 216  Hall_symbol: "F -4 2 3"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,     6.899346830000000,     6.899346830000000 ] # a  - [     6.899346830000000,     0.000000000000000,     6.899346830000000 ] # b  - [     6.899346830000000,     6.899346830000000,     0.000000000000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.113890160000000,  0.658329520000000,  0.113890160000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.113890160000000,  0.113890160000000,  0.658329520000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.113890160000000,  0.113890160000000,  0.113890160000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.658329520000000,  0.113890160000000,  0.113890160000000 ]    mass: 26.981539  - symbol: O  # 6    coordinates: [  0.282434490000000,  0.991928610000000,  0.991928610000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.282434490000000,  0.733708290000000,  0.991928610000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.733708290000000,  0.991928610000000,  0.282434490000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.533886840000000,  0.822037720000000,  0.822037720000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.822037720000000,  0.822037720000000,  0.822037720000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.822037720000000,  0.822037720000000,  0.533886840000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.991928610000000,  0.991928610000000,  0.282434490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.822037720000000,  0.533886840000000,  0.822037720000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.991928610000000,  0.733708290000000,  0.282434490000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.733708290000000,  0.282434490000000,  0.991928610000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.991928610000000,  0.282434490000000,  0.991928610000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.991928610000000,  0.282434490000000,  0.733708290000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.282434490000000,  0.991928610000000,  0.733708290000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.991928610000000,  0.733708290000000,  0.991928610000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.186143720000000,  0.441568840000000,  0.186143720000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.991928610000000,  0.991928610000000,  0.733708290000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.186143720000000,  0.186143720000000,  0.441568840000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.186143720000000,  0.186143720000000,  0.186143720000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.441568840000000,  0.186143720000000,  0.186143720000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.733708290000000,  0.991928610000000,  0.991928610000000 ]    mass: 15.999400  - symbol: P  # 26    coordinates: [  0.343888530000000,  0.885370490000000,  0.885370490000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.885370490000000,  0.885370490000000,  0.343888530000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.885370490000000,  0.885370490000000,  0.885370490000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.885370490000000,  0.343888530000000,  0.885370490000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.072470628353670,     0.072470628353670,     0.072470628353670 ] # a*  - [     0.072470628353670,    -0.072470628353670,     0.072470628353670 ] # b*  - [     0.072470628353670,     0.072470628353670,    -0.072470628353670 ] # c*unit_cell:  lattice:  - [    13.798693660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.798693660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.798693660000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.386109840000000,  0.113890160000000,  0.386109840000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.386109840000000,  0.386109840000000,  0.113890160000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.113890160000000,  0.113890160000000,  0.113890160000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.113890160000000,  0.386109840000000,  0.386109840000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 7    coordinates: [  0.386109840000000,  0.613890160000000,  0.886109840000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 8    coordinates: [  0.386109840000000,  0.886109840000000,  0.613890160000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 9    coordinates: [  0.113890160000000,  0.613890160000000,  0.613890160000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 10    coordinates: [  0.113890160000000,  0.886109840000000,  0.886109840000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 12    coordinates: [  0.886109840000000,  0.113890160000000,  0.886109840000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 13    coordinates: [  0.886109840000000,  0.386109840000000,  0.613890160000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 14    coordinates: [  0.613890160000000,  0.113890160000000,  0.613890160000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 15    coordinates: [  0.613890160000000,  0.386109840000000,  0.886109840000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 17    coordinates: [  0.886109840000000,  0.613890160000000,  0.386109840000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 18    coordinates: [  0.886109840000000,  0.886109840000000,  0.113890160000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 19    coordinates: [  0.613890160000000,  0.613890160000000,  0.113890160000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 20    coordinates: [  0.613890160000000,  0.886109840000000,  0.386109840000000 ]    mass: 26.981539    reduced_to: 5  - symbol: O  # 21    coordinates: [  0.991928610000000,  0.637181550000000,  0.637181550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.862818450000000,  0.637181550000000,  0.508071390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.637181550000000,  0.508071390000000,  0.862818450000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.822037720000000,  0.677962280000000,  0.677962280000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.822037720000000,  0.822037720000000,  0.822037720000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.677962280000000,  0.677962280000000,  0.822037720000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.637181550000000,  0.637181550000000,  0.991928610000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.677962280000000,  0.822037720000000,  0.677962280000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.508071390000000,  0.637181550000000,  0.862818450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.637181550000000,  0.862818450000000,  0.508071390000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.637181550000000,  0.991928610000000,  0.637181550000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.508071390000000,  0.862818450000000,  0.637181550000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.862818450000000,  0.508071390000000,  0.637181550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.862818450000000,  0.991928610000000,  0.862818450000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.313856280000000,  0.186143720000000,  0.313856280000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.862818450000000,  0.862818450000000,  0.991928610000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.313856280000000,  0.313856280000000,  0.186143720000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.186143720000000,  0.186143720000000,  0.186143720000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.186143720000000,  0.313856280000000,  0.313856280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.991928610000000,  0.862818450000000,  0.862818450000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.991928610000000,  0.137181550000000,  0.137181550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 42    coordinates: [  0.862818450000000,  0.137181550000000,  0.008071390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 43    coordinates: [  0.637181550000000,  0.008071390000000,  0.362818450000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 44    coordinates: [  0.822037720000000,  0.177962280000000,  0.177962280000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 45    coordinates: [  0.822037720000000,  0.322037720000000,  0.322037720000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 46    coordinates: [  0.677962280000000,  0.177962280000000,  0.322037720000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 47    coordinates: [  0.637181550000000,  0.137181550000000,  0.491928610000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 48    coordinates: [  0.677962280000000,  0.322037720000000,  0.177962280000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 49    coordinates: [  0.508071390000000,  0.137181550000000,  0.362818450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 50    coordinates: [  0.637181550000000,  0.362818450000000,  0.008071390000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 51    coordinates: [  0.637181550000000,  0.491928610000000,  0.137181550000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 52    coordinates: [  0.508071390000000,  0.362818450000000,  0.137181550000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 53    coordinates: [  0.862818450000000,  0.008071390000000,  0.137181550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 54    coordinates: [  0.862818450000000,  0.491928610000000,  0.362818450000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 55    coordinates: [  0.313856280000000,  0.686143720000000,  0.813856280000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 56    coordinates: [  0.862818450000000,  0.362818450000000,  0.491928610000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 57    coordinates: [  0.313856280000000,  0.813856280000000,  0.686143720000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 58    coordinates: [  0.186143720000000,  0.686143720000000,  0.686143720000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 59    coordinates: [  0.186143720000000,  0.813856280000000,  0.813856280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 60    coordinates: [  0.991928610000000,  0.362818450000000,  0.362818450000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 61    coordinates: [  0.491928610000000,  0.637181550000000,  0.137181550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 62    coordinates: [  0.362818450000000,  0.637181550000000,  0.008071390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 63    coordinates: [  0.137181550000000,  0.508071390000000,  0.362818450000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 64    coordinates: [  0.322037720000000,  0.677962280000000,  0.177962280000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 65    coordinates: [  0.322037720000000,  0.822037720000000,  0.322037720000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 66    coordinates: [  0.177962280000000,  0.677962280000000,  0.322037720000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 67    coordinates: [  0.137181550000000,  0.637181550000000,  0.491928610000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 68    coordinates: [  0.177962280000000,  0.822037720000000,  0.177962280000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 69    coordinates: [  0.008071390000000,  0.637181550000000,  0.362818450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 70    coordinates: [  0.137181550000000,  0.862818450000000,  0.008071390000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 71    coordinates: [  0.137181550000000,  0.991928610000000,  0.137181550000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 72    coordinates: [  0.008071390000000,  0.862818450000000,  0.137181550000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 73    coordinates: [  0.362818450000000,  0.508071390000000,  0.137181550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 74    coordinates: [  0.362818450000000,  0.991928610000000,  0.362818450000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 75    coordinates: [  0.813856280000000,  0.186143720000000,  0.813856280000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 76    coordinates: [  0.362818450000000,  0.862818450000000,  0.491928610000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 77    coordinates: [  0.813856280000000,  0.313856280000000,  0.686143720000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 78    coordinates: [  0.686143720000000,  0.186143720000000,  0.686143720000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 79    coordinates: [  0.686143720000000,  0.313856280000000,  0.813856280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 80    coordinates: [  0.491928610000000,  0.862818450000000,  0.362818450000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 81    coordinates: [  0.491928610000000,  0.137181550000000,  0.637181550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 82    coordinates: [  0.362818450000000,  0.137181550000000,  0.508071390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 83    coordinates: [  0.137181550000000,  0.008071390000000,  0.862818450000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 84    coordinates: [  0.322037720000000,  0.177962280000000,  0.677962280000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 85    coordinates: [  0.322037720000000,  0.322037720000000,  0.822037720000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 86    coordinates: [  0.177962280000000,  0.177962280000000,  0.822037720000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 87    coordinates: [  0.137181550000000,  0.137181550000000,  0.991928610000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 88    coordinates: [  0.177962280000000,  0.322037720000000,  0.677962280000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 89    coordinates: [  0.008071390000000,  0.137181550000000,  0.862818450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 90    coordinates: [  0.137181550000000,  0.362818450000000,  0.508071390000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 91    coordinates: [  0.137181550000000,  0.491928610000000,  0.637181550000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 92    coordinates: [  0.008071390000000,  0.362818450000000,  0.637181550000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 93    coordinates: [  0.362818450000000,  0.008071390000000,  0.637181550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 94    coordinates: [  0.362818450000000,  0.491928610000000,  0.862818450000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 95    coordinates: [  0.813856280000000,  0.686143720000000,  0.313856280000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 96    coordinates: [  0.362818450000000,  0.362818450000000,  0.991928610000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 97    coordinates: [  0.813856280000000,  0.813856280000000,  0.186143720000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 98    coordinates: [  0.686143720000000,  0.686143720000000,  0.186143720000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 99    coordinates: [  0.686143720000000,  0.813856280000000,  0.313856280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 100    coordinates: [  0.491928610000000,  0.362818450000000,  0.862818450000000 ]    mass: 15.999400    reduced_to: 40  - symbol: P  # 101    coordinates: [  0.885370490000000,  0.614629510000000,  0.614629510000000 ]    mass: 30.973762    reduced_to: 101  - symbol: P  # 102    coordinates: [  0.614629510000000,  0.614629510000000,  0.885370490000000 ]    mass: 30.973762    reduced_to: 102  - symbol: P  # 103    coordinates: [  0.885370490000000,  0.885370490000000,  0.885370490000000 ]    mass: 30.973762    reduced_to: 103  - symbol: P  # 104    coordinates: [  0.614629510000000,  0.885370490000000,  0.614629510000000 ]    mass: 30.973762    reduced_to: 104  - symbol: P  # 105    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 106    coordinates: [  0.885370490000000,  0.114629510000000,  0.114629510000000 ]    mass: 30.973762    reduced_to: 101  - symbol: P  # 107    coordinates: [  0.614629510000000,  0.114629510000000,  0.385370490000000 ]    mass: 30.973762    reduced_to: 102  - 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