# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c445630b-cc8d-45ff-aebe-3f4dbd8cfed0/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 NaScO2 / R-3m (166) / materials id 7914](https://mdr.nims.go.jp/datasets/0bcc674c-4248-4c64-b9a0-206677dedcb2)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.575232023333335,     0.909460633333332,     5.408575663333327 ] # a  - [    -1.575232026666665,     0.909460633333332,     5.408575663333327 ] # b  - [     0.000000003333335,    -1.818921266666667,     5.408575663333327 ] # c  points:  - symbol: O  # 1    coordinates: [  0.265403670000000,  0.265403670000001,  0.265403670000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.734596330000000,  0.734596320000000,  0.734596330000000 ]    mass: 15.999400  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Sc # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  reciprocal_lattice: # without 2pi  - [     0.317413556901245,     0.183258803170871,     0.061630520507112 ] # a*  - [    -0.317413556901244,     0.183258802007495,     0.061630520507112 ] # b*  - [     0.000000000000000,    -0.366517605178366,     0.061630520507112 ] # c*unit_cell:  lattice:  - [     3.150464050000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.575232030000000,     2.728381900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.225726989999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.265403670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.067929660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.598737010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.401262990000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.932070340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.734596330000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Sc # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 10supercell:  lattice:  - [     9.451392150000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.725696090000000,     8.185145700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.225726989999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.265403670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.265403670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.265403670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.265403670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.265403670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.265403670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.265403670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.265403670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.265403670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.067929660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.067929660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.067929660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.067929660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.067929660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.067929660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.067929660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.067929660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.067929660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.598737010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.598737010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.598737010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.598737010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.598737010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.598737010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.598737010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.598737010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.598737010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.401262990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.401262990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.401262990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.401262990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.401262990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.401262990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.401262990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.401262990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.401262990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.932070340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.932070340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.932070340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.932070340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.932070340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.932070340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.932070340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.932070340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.932070340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.734596330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.734596330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.734596330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.734596330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.734596330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.734596330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.734596330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.734596330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.734596330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Na # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Sc # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 91    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 92    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 93    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 94    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 95    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 96    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 97    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 98    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 99    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 100    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 101    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.607652740000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.607652740000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.699117840000000 ]- # 2 (O)  - [ -2.607652740000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.607652740000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.699117840000000 ]- # 3 (Na)  - [  0.963704840000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.963704840000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.400815210000000 ]- # 4 (Sc)  - [  4.251600640000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.251600640000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.997420460000000 ]dielectric_constant:  - [  4.229377640000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.229377640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.139915210000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0977870200000000, -0.0006636600000000, -0.0002936600000000 ]  - [   0.0154034000000000, -0.0017213900000000,  0.0020176000000000 ]  - [   0.0152071600000000,  0.0016844700000000, -0.0010503300000000 ]  - [   0.0006445500000000, -0.0101200600000000,  0.0002391600000000 ]  - [   0.0006449300000000,  0.0102151500000000,  0.0007084500000000 ]  - [   0.0021575800000000,  0.0000157700000000,  0.0004819200000000 ]  - [   0.0006256400000000, -0.0067695900000000,  0.0017822900000000 ]  - [   0.0021582800000000, -0.0000048000000000,  0.0004831000000000 ]  - [   0.0006632600000000,  0.0067530400000000, -0.0008156600000000 ]  - [  -0.0001276400000000,  0.0005665500000000, -0.0033658000000000 ]  - 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