# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1050621e-9dfa-44c7-bf3f-c158a0dc9d4f/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 KTmO2 / R-3m (166) / materials id 753774](https://mdr.nims.go.jp/datasets/f8c815cb-009f-4291-98d0-db348ba84204)

## 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:  - [     1.691926496666669,     0.976834219999999,     6.181641216666661 ] # a  - [    -1.691926503333331,     0.976834219999999,     6.181641216666661 ] # b  - [     0.000000006666668,    -1.953668440000001,     6.181641216666661 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Tm # 2    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 168.934210  - symbol: O  # 3    coordinates: [  0.227380230000000,  0.227380230000001,  0.227380230000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.772619770000000,  0.772619760000000,  0.772619770000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.295521111584930,     0.170619194372344,     0.053923112269055 ] # a*  - [    -0.295521111584930,     0.170619192355481,     0.053923112269055 ] # b*  - [    -0.000000000000000,    -0.341238386727825,     0.053923112269055 ] # c*unit_cell:  lattice:  - [     3.383853000000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.691926510000000,     2.930502660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.544923650000001 ] # 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: Tm # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 168.934210    reduced_to: 4  - symbol: Tm # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 4  - symbol: Tm # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 168.934210    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.227380230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.105953100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.560713570000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.439286430000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.894046900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.772619770000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [    10.151559000000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.075779530000000,     8.791507980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.544923650000001 ] # 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: Tm # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 46    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 47    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 48    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 49    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 50    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 51    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 52    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 53    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 168.934210    reduced_to: 28  - symbol: Tm # 54    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 168.934210    reduced_to: 28  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.227380230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.227380230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.227380230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.227380230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.227380230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.227380230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.227380230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.227380230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.227380230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.105953100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.105953100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.105953100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.105953100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.105953100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.105953100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.105953100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.105953100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.105953100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.560713570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.560713570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.560713570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.560713570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.560713570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.560713570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.560713570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.560713570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.560713570000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.439286430000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.439286430000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.439286430000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.439286430000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.439286430000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.439286430000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.439286430000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.439286430000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.439286430000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.894046900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.894046900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.894046900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.894046900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.894046900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.894046900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.894046900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.894046900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.894046900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.772619770000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.772619770000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.772619770000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.772619770000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.772619770000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.772619770000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.772619770000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.772619770000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.772619770000000 ]    mass: 15.999400    reduced_to: 64born_effective_charge:- # 1 (K)  - [  1.037793640000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.037793640000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.584464440000000 ]- # 2 (Tm)  - [  4.142131860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.142131860000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.318216970000000 ]- # 3 (O)  - [ -2.589962750000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.589962750000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.951340700000000 ]- # 4 (O)  - [ -2.589962750000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.589962750000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.951340700000000 ]dielectric_constant:  - [  3.785557670000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.785557670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.269809420000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0315675100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0069505100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0068542400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005516900000000, -0.0036646900000000,  0.0001045300000000 ]  - [   0.0005344800000000,  0.0036782900000000, -0.0001045800000000 ]  - [   0.0005276500000000,  0.0000037100000000,  0.0000002000000000 ]  - [   0.0005344800000000, -0.0036782900000000,  0.0001045800000000 ]  - [   0.0005276500000000, -0.0000037100000000, -0.0000002000000000 ]  - [   0.0005516900000000,  0.0036646900000000, -0.0001045300000000 ]  - [  -0.0000248500000000,  0.0000152900000000,  0.0000704300000000 ]  - 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