# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/726bf6f5-eb53-4e0f-8e70-90c5aa409bc0/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 KNdO2 / R-3m (166) / materials id 754158](https://mdr.nims.go.jp/datasets/b47e60fb-bb25-4f93-9286-345f5743e91c)

## 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:  - [     1.802726246666668,     1.040804486666666,     6.240428639999993 ] # a  - [    -1.802726243333332,     1.040804486666666,     6.240428639999993 ] # b  - [    -0.000000003333332,    -2.081608973333335,     6.240428639999993 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Nd # 2    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 144.242000  - symbol: O  # 3    coordinates: [  0.769720860000000,  0.769720850000000,  0.769720860000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.230279140000000,  0.230279140000001,  0.230279140000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.277357697202661,     0.160132540106720,     0.053415134209969 ] # a*  - [    -0.277357697202661,     0.160132540995000,     0.053415134209969 ] # b*  - [     0.000000000000000,    -0.320265081101719,     0.053415134209969 ] # c*unit_cell:  lattice:  - [     3.605452490000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.802726240000000,     3.122413460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.721285920000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Nd # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.103054190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.230279140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.436387520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.563612480000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.769720860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.896945810000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [    10.816357470000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.408178720000000,     9.367240380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.721285920000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Nd # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 46    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 47    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 48    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 49    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 50    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 51    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 52    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 53    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 54    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 144.242000    reduced_to: 28  - symbol: O  # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.103054190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.103054190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.103054190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.103054190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.103054190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.103054190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.103054190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.103054190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.103054190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.230279140000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.230279140000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.230279140000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.230279140000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.230279140000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.230279140000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.230279140000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.230279140000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.230279140000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.436387520000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.436387520000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.436387520000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.436387520000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.436387520000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.436387520000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.436387520000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.436387520000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.436387520000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.563612480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.563612480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.563612480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.563612480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.563612480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.563612480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.563612480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.563612480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.563612480000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.769720860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.769720860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.769720860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.769720860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.769720860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.769720860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.769720860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.769720860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.769720860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 100    coordinates: [  0.111111110000000,  0.222222223333333,  0.896945810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 101    coordinates: [  0.444444443333333,  0.222222223333333,  0.896945810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.896945810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.896945810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.896945810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.896945810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.896945810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.896945810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.896945810000000 ]    mass: 15.999400    reduced_to: 64born_effective_charge:- # 1 (K)  - [  1.040000580000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.040000580000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.529640770000000 ]- # 2 (Nd)  - [  4.462674350000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.462674350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.382260500000000 ]- # 3 (O)  - [ -2.751337460000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.751337460000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.955950630000000 ]- # 4 (O)  - [ -2.751337460000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.751337460000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.955950630000000 ]dielectric_constant:  - [  4.063439050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.063439060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.270226470000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0244220300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0051751800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0051213000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004036300000000, -0.0027421000000000,  0.0000862000000000 ]  - [   0.0003888600000000,  0.0027446700000000, -0.0000865200000000 ]  - [   0.0003944800000000,  0.0000018500000000,  0.0000002300000000 ]  - [   0.0003888600000000, -0.0027446700000000,  0.0000865200000000 ]  - [   0.0003944800000000, -0.0000018500000000, -0.0000002300000000 ]  - [   0.0004036300000000,  0.0027421000000000, -0.0000862000000000 ]  - [  -0.0000317800000000,  0.0000168200000000,  0.0000796300000000 ]  - 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