# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2afa3ae7-8707-461c-b3e6-b5eb9a133fa5/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 NaTa3O8 / Ibam (72) / materials id 14532](https://mdr.nims.go.jp/datasets/7cf19cc5-b669-496c-8044-85f5f66cd1e9)

## 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: "Ibam"  number: 72  Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -3.615661200000000,     5.246495970000000,     3.477808130000000 ] # a  - [     3.615661200000000,    -5.246495970000000,     3.477808130000000 ] # b  - [     3.615661200000000,     5.246495970000000,    -3.477808130000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.850895600000000,  0.014812670000000,  0.453229050000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.561583620000000,  0.397666550000000,  0.546770950000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.649104400000000,  0.102333450000000,  0.163917070000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.938416380000000,  0.485187330000000,  0.836082930000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.149104400000000,  0.985187330000000,  0.546770950000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.438416380000000,  0.602333450000000,  0.453229050000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.350895600000000,  0.897666550000000,  0.836082930000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.061583620000000,  0.514812670000000,  0.163917070000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.174825920000000,  0.008457040000000,  0.183282960000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.825174080000000,  0.991542960000000,  0.816717040000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.325174080000000,  0.508457040000000,  0.833631120000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.674825920000000,  0.491542960000000,  0.166368880000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.435912540000000,  0.878155570000000,  0.314068110000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.564087460000000,  0.121844430000000,  0.685931890000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.064087460000000,  0.378155570000000,  0.442243030000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.935912540000000,  0.621844430000000,  0.557756970000000 ]    mass: 15.999400  - symbol: Na # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Ta # 19    coordinates: [  0.765557660000000,  0.734340750000000,  0.499898410000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.234442340000000,  0.265659250000000,  0.500101590000000 ]    mass: 180.947880  - symbol: Ta # 21    coordinates: [  0.734442340000000,  0.234340750000000,  0.968783090000000 ]    mass: 180.947880  - symbol: Ta # 22    coordinates: [  0.265557660000000,  0.765659250000000,  0.031216910000000 ]    mass: 180.947880  - symbol: Ta # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.095301702862072,     0.143768713313118 ] # a*  - [     0.138287293068278,     0.000000000000000,     0.143768713313118 ] # b*  - [     0.138287293068278,     0.095301702862072,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.231322400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.492991940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.955616260000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.308573060000000,  0.144655990000000,  0.706239610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.191426940000000,  0.355344010000000,  0.206239610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.808573060000000,  0.355344010000000,  0.293760390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.691426940000000,  0.144655990000000,  0.793760390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.191426940000000,  0.355344010000000,  0.793760390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.308573060000000,  0.144655990000000,  0.293760390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.691426940000000,  0.144655990000000,  0.206239610000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.808573060000000,  0.355344010000000,  0.706239610000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.008457040000000,  0.174825920000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.491542960000000,  0.325174080000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.508457040000000,  0.325174080000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.991542960000000,  0.174825920000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.878155570000000,  0.435912540000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.621844430000000,  0.064087460000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.378155570000000,  0.064087460000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.121844430000000,  0.435912540000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.808573060000000,  0.644655990000000,  0.206239610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.691426940000000,  0.855344010000000,  0.706239610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.308573060000000,  0.855344010000000,  0.793760390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.191426940000000,  0.644655990000000,  0.293760390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.691426940000000,  0.855344010000000,  0.293760390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.808573060000000,  0.644655990000000,  0.793760390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.191426940000000,  0.644655990000000,  0.706239610000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.308573060000000,  0.855344010000000,  0.206239610000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.508457040000000,  0.674825920000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.991542960000000,  0.825174080000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 27    coordinates: [  0.008457040000000,  0.825174080000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.491542960000000,  0.674825920000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 29    coordinates: [  0.378155570000000,  0.935912540000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.121844430000000,  0.564087460000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 31    coordinates: [  0.878155570000000,  0.564087460000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.621844430000000,  0.935912540000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Na # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Ta # 37    coordinates: [  0.234340750000000,  0.265557660000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 38    coordinates: [  0.265659250000000,  0.234442340000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 39    coordinates: [  0.734340750000000,  0.234442340000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 39  - symbol: Ta # 40    coordinates: [  0.765659250000000,  0.265557660000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 42  - symbol: Ta # 43    coordinates: [  0.734340750000000,  0.765557660000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 44    coordinates: [  0.765659250000000,  0.734442340000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 45    coordinates: [  0.234340750000000,  0.734442340000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 39  - symbol: Ta # 46    coordinates: [  0.265659250000000,  0.765557660000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 42supercell:  lattice:  - [     7.231322400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.492991940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.911232520000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.308573060000000,  0.144655990000000,  0.353119805000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.308573060000000,  0.144655990000000,  0.853119805000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.191426940000000,  0.355344010000000,  0.103119805000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.191426940000000,  0.355344010000000,  0.603119805000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.808573060000000,  0.355344010000000,  0.146880195000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.808573060000000,  0.355344010000000,  0.646880195000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.691426940000000,  0.144655990000000,  0.396880195000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.691426940000000,  0.144655990000000,  0.896880195000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.191426940000000,  0.355344010000000,  0.396880195000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.191426940000000,  0.355344010000000,  0.896880195000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.308573060000000,  0.144655990000000,  0.146880195000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.308573060000000,  0.144655990000000,  0.646880195000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.691426940000000,  0.144655990000000,  0.103119805000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.691426940000000,  0.144655990000000,  0.603119805000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.808573060000000,  0.355344010000000,  0.353119805000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.808573060000000,  0.355344010000000,  0.853119805000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.008457040000000,  0.174825920000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.008457040000000,  0.174825920000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.491542960000000,  0.325174080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.491542960000000,  0.325174080000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.508457040000000,  0.325174080000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.508457040000000,  0.325174080000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.991542960000000,  0.174825920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.991542960000000,  0.174825920000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.878155570000000,  0.435912540000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.878155570000000,  0.435912540000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.621844430000000,  0.064087460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.621844430000000,  0.064087460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.378155570000000,  0.064087460000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.378155570000000,  0.064087460000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.121844430000000,  0.435912540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.121844430000000,  0.435912540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.808573060000000,  0.644655990000000,  0.103119805000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.808573060000000,  0.644655990000000,  0.603119805000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.691426940000000,  0.855344010000000,  0.353119805000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.691426940000000,  0.855344010000000,  0.853119805000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 37    coordinates: [  0.308573060000000,  0.855344010000000,  0.396880195000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.308573060000000,  0.855344010000000,  0.896880195000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.191426940000000,  0.644655990000000,  0.146880195000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.191426940000000,  0.644655990000000,  0.646880195000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.691426940000000,  0.855344010000000,  0.146880195000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.691426940000000,  0.855344010000000,  0.646880195000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.808573060000000,  0.644655990000000,  0.396880195000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.808573060000000,  0.644655990000000,  0.896880195000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.191426940000000,  0.644655990000000,  0.353119805000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.191426940000000,  0.644655990000000,  0.853119805000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.308573060000000,  0.855344010000000,  0.103119805000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.308573060000000,  0.855344010000000,  0.603119805000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.508457040000000,  0.674825920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.508457040000000,  0.674825920000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.991542960000000,  0.825174080000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 52    coordinates: [  0.991542960000000,  0.825174080000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 53    coordinates: [  0.008457040000000,  0.825174080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.008457040000000,  0.825174080000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - 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