# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7622f31-56ea-4405-a4cb-34d4e44c023d/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 K2Na3TlO4 / Pnnm (58) / materials id 17375](https://mdr.nims.go.jp/datasets/66386c79-8ae3-4856-b08c-4c0d88d738a8)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.281546750000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.593162469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.689422920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.048593160000000,  0.277931340000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.951406840000000,  0.722068660000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.548593160000000,  0.222068660000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.451406840000000,  0.777931340000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.801908480000000,  0.984354990000000,  0.255157420000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.198091520000000,  0.015645010000000,  0.255157420000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.301908480000000,  0.515645010000000,  0.244842580000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.698091520000000,  0.484354990000000,  0.244842580000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.198091520000000,  0.015645010000000,  0.744842580000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.801908480000000,  0.984354990000000,  0.744842580000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.698091520000000,  0.484354990000000,  0.755157420000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.301908480000000,  0.515645010000000,  0.755157420000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.438352740000000,  0.222785270000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.061647260000000,  0.722785270000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.561647260000000,  0.777214730000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.938352740000000,  0.277214730000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Na # 17    coordinates: [  0.516472470000000,  0.651246180000000,  0.249925770000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.483527530000000,  0.348753820000000,  0.249925770000000 ]    mass: 22.989769  - symbol: Na # 19    coordinates: [  0.016472470000000,  0.848753820000000,  0.250074230000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.983527530000000,  0.151246180000000,  0.250074230000000 ]    mass: 22.989769  - symbol: Na # 21    coordinates: [  0.240334760000000,  0.915553580000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 22    coordinates: [  0.759665240000000,  0.084446420000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 23    coordinates: [  0.740334760000000,  0.584446420000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 24    coordinates: [  0.259665240000000,  0.415553580000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 25    coordinates: [  0.983527530000000,  0.151246180000000,  0.749925770000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.483527530000000,  0.348753820000000,  0.750074230000000 ]    mass: 22.989769  - symbol: Na # 27    coordinates: [  0.516472470000000,  0.651246180000000,  0.750074230000000 ]    mass: 22.989769  - symbol: Na # 28    coordinates: [  0.016472470000000,  0.848753820000000,  0.749925770000000 ]    mass: 22.989769  - symbol: K  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.247262980000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.252737020000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.752737020000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.747262980000000 ]    mass: 39.098300  - symbol: K  # 33    coordinates: [  0.263197150000000,  0.751425710000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.736802850000000,  0.248574290000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.763197150000000,  0.748574290000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.236802850000000,  0.251425710000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Tl # 37    coordinates: [  0.726948080000000,  0.379041580000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 38    coordinates: [  0.273051920000000,  0.620958420000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 39    coordinates: [  0.226948080000000,  0.120958420000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Tl # 40    coordinates: [  0.773051920000000,  0.879041580000000,  0.500000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.107740662944999,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.104240911495790,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.130048770942098 ] # c*unit_cell:  lattice:  - [     9.281546750000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.593162469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.689422920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.048593160000000,  0.277931340000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.951406840000000,  0.722068660000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.548593160000000,  0.222068660000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.451406840000000,  0.777931340000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.801908480000000,  0.984354990000000,  0.255157420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.198091520000000,  0.015645010000000,  0.255157420000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.301908480000000,  0.515645010000000,  0.244842580000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.698091520000000,  0.484354990000000,  0.244842580000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.198091520000000,  0.015645010000000,  0.744842580000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.801908480000000,  0.984354990000000,  0.744842580000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.698091520000000,  0.484354990000000,  0.755157420000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.301908480000000,  0.515645010000000,  0.755157420000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.438352740000000,  0.222785270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.061647260000000,  0.722785270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.561647260000000,  0.777214730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.938352740000000,  0.277214730000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Na # 17    coordinates: [  0.516472470000000,  0.651246180000000,  0.249925770000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.483527530000000,  0.348753820000000,  0.249925770000000 ]    mass: 22.989769    reduced_to: 18  - symbol: Na # 19    coordinates: [  0.016472470000000,  0.848753820000000,  0.250074230000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.983527530000000,  0.151246180000000,  0.250074230000000 ]    mass: 22.989769    reduced_to: 20  - symbol: Na # 21    coordinates: [  0.240334760000000,  0.915553580000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.759665240000000,  0.084446420000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 22  - symbol: Na # 23    coordinates: [  0.740334760000000,  0.584446420000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 24    coordinates: [  0.259665240000000,  0.415553580000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.983527530000000,  0.151246180000000,  0.749925770000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.483527530000000,  0.348753820000000,  0.750074230000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.516472470000000,  0.651246180000000,  0.750074230000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.016472470000000,  0.848753820000000,  0.749925770000000 ]    mass: 22.989769    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.247262980000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.252737020000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.752737020000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.747262980000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.263197150000000,  0.751425710000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.736802850000000,  0.248574290000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.763197150000000,  0.748574290000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.236802850000000,  0.251425710000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 36  - symbol: Tl # 37    coordinates: [  0.726948080000000,  0.379041580000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 38    coordinates: [  0.273051920000000,  0.620958420000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 38  - symbol: Tl # 39    coordinates: [  0.226948080000000,  0.120958420000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 39  - symbol: Tl # 40    coordinates: [  0.773051920000000,  0.879041580000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 40supercell:  lattice:  - [     9.281546750000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.593162469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.378845840000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.048593160000000,  0.277931340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.048593160000000,  0.277931340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.951406840000000,  0.722068660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.951406840000000,  0.722068660000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.548593160000000,  0.222068660000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.548593160000000,  0.222068660000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.451406840000000,  0.777931340000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.451406840000000,  0.777931340000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.801908480000000,  0.984354990000000,  0.127578710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.801908480000000,  0.984354990000000,  0.627578710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.198091520000000,  0.015645010000000,  0.127578710000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.198091520000000,  0.015645010000000,  0.627578710000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.301908480000000,  0.515645010000000,  0.122421290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.301908480000000,  0.515645010000000,  0.622421290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.698091520000000,  0.484354990000000,  0.122421290000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.698091520000000,  0.484354990000000,  0.622421290000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.198091520000000,  0.015645010000000,  0.372421290000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.198091520000000,  0.015645010000000,  0.872421290000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.801908480000000,  0.984354990000000,  0.372421290000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.801908480000000,  0.984354990000000,  0.872421290000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.698091520000000,  0.484354990000000,  0.377578710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.698091520000000,  0.484354990000000,  0.877578710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.301908480000000,  0.515645010000000,  0.377578710000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.301908480000000,  0.515645010000000,  0.877578710000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.438352740000000,  0.222785270000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.438352740000000,  0.222785270000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.061647260000000,  0.722785270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.061647260000000,  0.722785270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.561647260000000,  0.777214730000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.561647260000000,  0.777214730000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.938352740000000,  0.277214730000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.938352740000000,  0.277214730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: Na # 33    coordinates: [  0.516472470000000,  0.651246180000000,  0.124962885000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.516472470000000,  0.651246180000000,  0.624962885000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 35    coordinates: [  0.483527530000000,  0.348753820000000,  0.124962885000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.483527530000000,  0.348753820000000,  0.624962885000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 37    coordinates: [  0.016472470000000,  0.848753820000000,  0.125037115000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.016472470000000,  0.848753820000000,  0.625037115000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 39    coordinates: [  0.983527530000000,  0.151246180000000,  0.125037115000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 40    coordinates: [  0.983527530000000,  0.151246180000000,  0.625037115000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 41    coordinates: [  0.240334760000000,  0.915553580000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.240334760000000,  0.915553580000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 43    coordinates: [  0.759665240000000,  0.084446420000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.759665240000000,  0.084446420000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 45    coordinates: [  0.740334760000000,  0.584446420000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.740334760000000,  0.584446420000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 47    coordinates: [  0.259665240000000,  0.415553580000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.259665240000000,  0.415553580000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 49    coordinates: [  0.983527530000000,  0.151246180000000,  0.374962885000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.983527530000000,  0.151246180000000,  0.874962885000000 ]    mass: 22.989769    reduced_to: 49  - 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