# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19d7b06d-e0e0-4a4b-9525-6e48de18e8bc/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 NaTaO3 / Cmcm (63) / materials id 4699](https://mdr.nims.go.jp/datasets/1146975d-41cf-453b-a8b4-d3ea7d0a2848)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.868982215000000,    -3.909678950000000,     0.000000000000000 ] # a  - [     3.868982215000000,     3.909678950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.826629920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.954423950000000,  0.466672850000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.045576050000000,  0.533327150000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.466672850000000,  0.954423950000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.533327150000000,  0.045576050000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.289982420000000,  0.710017580000000,  0.461443160000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.710017580000000,  0.289982420000000,  0.961443160000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.710017580000000,  0.289982420000000,  0.538556840000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.289982420000000,  0.710017580000000,  0.038556840000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.791727410000000,  0.791727410000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.208272590000000,  0.208272590000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.208272590000000,  0.208272590000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.791727410000000,  0.791727410000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.510595280000000,  0.489404720000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.489404720000000,  0.510595280000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 15    coordinates: [  0.003372360000000,  0.996627640000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.996627640000000,  0.003372360000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Ta # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.129232953840291,    -0.127887738710617,     0.000000000000000 ] # a*  - [     0.129232953840291,     0.127887738710617,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.127768913340929 ] # c*unit_cell:  lattice:  - [     7.737964430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.819357900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.826629920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.210548400000000,  0.256124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.789451600000000,  0.743875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.210548400000000,  0.743875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.789451600000000,  0.256124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.710017580000000,  0.461443160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.289982420000000,  0.961443160000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.289982420000000,  0.538556840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.710017580000000,  0.038556840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.791727410000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.208272590000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.208272590000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.791727410000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.710548400000000,  0.756124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.289451600000000,  0.243875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.710548400000000,  0.243875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.289451600000000,  0.756124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.210017580000000,  0.461443160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.789982420000000,  0.961443160000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.789982420000000,  0.538556840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.210017580000000,  0.038556840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.291727410000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.708272590000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.708272590000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.291727410000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.489404720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.000000000000000,  0.510595280000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.996627640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.003372360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.500000000000000,  0.989404720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.010595280000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 31    coordinates: [  0.500000000000000,  0.496627640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 32    coordinates: [  0.500000000000000,  0.503372360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Ta # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 33  - symbol: Ta # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 34  - symbol: Ta # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 35  - symbol: Ta # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 36  - symbol: Ta # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 33  - symbol: Ta # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 34  - symbol: Ta # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 35  - symbol: Ta # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 36supercell:  lattice:  - [    15.475928860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.819357900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.826629920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.105274200000000,  0.256124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.605274200000000,  0.256124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.394725800000000,  0.743875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.894725800000000,  0.743875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.105274200000000,  0.743875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.605274200000000,  0.743875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.394725800000000,  0.256124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.894725800000000,  0.256124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.710017580000000,  0.461443160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.710017580000000,  0.461443160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.289982420000000,  0.961443160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.289982420000000,  0.961443160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.289982420000000,  0.538556840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.289982420000000,  0.538556840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.710017580000000,  0.038556840000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.710017580000000,  0.038556840000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.395863705000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.895863705000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.104136295000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.604136295000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.104136295000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.604136295000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.395863705000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.895863705000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.355274200000000,  0.756124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.855274200000000,  0.756124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.144725800000000,  0.243875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.644725800000000,  0.243875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.355274200000000,  0.243875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.855274200000000,  0.243875550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.144725800000000,  0.756124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.644725800000000,  0.756124450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.210017580000000,  0.461443160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.210017580000000,  0.461443160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.789982420000000,  0.961443160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.789982420000000,  0.961443160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.789982420000000,  0.538556840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.789982420000000,  0.538556840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.210017580000000,  0.038556840000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.210017580000000,  0.038556840000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.145863705000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.645863705000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.354136295000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.854136295000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.354136295000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.854136295000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.145863705000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.645863705000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.489404720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.500000000000000,  0.489404720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.000000000000000,  0.510595280000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.500000000000000,  0.510595280000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 53    coordinates: [  0.000000000000000,  0.996627640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.500000000000000,  0.996627640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 55    coordinates: [  0.000000000000000,  0.003372360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.500000000000000,  0.003372360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.250000000000000,  0.989404720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 58    coordinates: [  0.750000000000000,  0.989404720000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 59    coordinates: [  0.250000000000000,  0.010595280000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 60    coordinates: [  0.750000000000000,  0.010595280000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 61    coordinates: [  0.250000000000000,  0.496627640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 62    coordinates: [  0.750000000000000,  0.496627640000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 63    coordinates: [  0.250000000000000,  0.503372360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 64    coordinates: [  0.750000000000000,  0.503372360000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Ta # 65    coordinates: [  0.125000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 66    coordinates: [  0.625000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 67    coordinates: [  0.125000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 67  - symbol: Ta # 68    coordinates: [  0.625000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 67  - symbol: Ta # 69    coordinates: [  0.125000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 70    coordinates: [  0.625000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 69  - symbol: Ta # 71    coordinates: [  0.125000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 71  - symbol: Ta # 72    coordinates: [  0.625000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 71  - symbol: Ta # 73    coordinates: [  0.375000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 74    coordinates: [  0.875000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 65  - 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