# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/383421f3-713c-4d94-be97-6cb18067f88b/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 RbSmO2 / R-3m (166) / materials id 7974](https://mdr.nims.go.jp/datasets/cccc26d0-4fb4-4163-b573-36edd4d8e4fb)

## 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:  - [     1.784540063333335,     1.030304689999999,     6.508529756666660 ] # a  - [    -1.784540066666665,     1.030304689999999,     6.508529756666660 ] # b  - [     0.000000003333335,    -2.060609380000001,     6.508529756666660 ] # c  points:  - symbol: O  # 1    coordinates: [  0.226309370000000,  0.226309370000001,  0.226309370000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.773690630000000,  0.773690620000000,  0.773690630000000 ]    mass: 15.999400  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Sm # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.280184238956832,     0.161764445752101,     0.051214843566153 ] # a*  - [    -0.280184238956832,     0.161764444845624,     0.051214843566153 ] # b*  - [    -0.000000000000000,    -0.323528890597725,     0.051214843566153 ] # c*unit_cell:  lattice:  - [     3.569080130000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.784540070000000,     3.090914070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.525589270000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.226309370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.107023960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.559642700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.440357300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.892976040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.773690630000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Sm # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 150.360000    reduced_to: 10supercell:  lattice:  - [    10.707240390000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.353620210000000,     9.272742210000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.525589270000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.226309370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.226309370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.226309370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.226309370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.226309370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.226309370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.226309370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.226309370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.226309370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.107023960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.107023960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.107023960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.107023960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.107023960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.107023960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.107023960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.107023960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.107023960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.559642700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.559642700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.559642700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.559642700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.559642700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.559642700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.559642700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.559642700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.559642700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.440357300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.440357300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.440357300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.440357300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.440357300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.440357300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.440357300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.440357300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.440357300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.892976040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.892976040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.892976040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.892976040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.892976040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.892976040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.892976040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.892976040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.892976040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.773690630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.773690630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.773690630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.773690630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.773690630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.773690630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.773690630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.773690630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.773690630000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Rb # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Sm # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.741715840000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.741715840000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.118167540000000 ]- # 2 (O)  - [ -2.741715840000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.741715840000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.118167540000000 ]- # 3 (Rb)  - [  1.078710940000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.078710940000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.699828580000000 ]- # 4 (Sm)  - [  4.404720740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.404720740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.536506510000000 ]dielectric_constant:  - [  4.073789830000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.073789830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.531519880000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0687575900000000,  0.0005726200000000,  0.0011431500000000 ]  - [   0.0095520700000000,  0.0015395500000000,  0.0004102200000000 ]  - [   0.0095160000000000, -0.0015137400000000,  0.0006058900000000 ]  - [  -0.0002261100000000, -0.0041437000000000,  0.0015250700000000 ]  - [  -0.0002827700000000,  0.0041046700000000, -0.0005229300000000 ]  - [   0.0017152400000000,  0.0000024400000000,  0.0004926800000000 ]  - [  -0.0002718500000000, -0.0071812200000000,  0.0014387600000000 ]  - [   0.0017145600000000, -0.0000100000000000,  0.0004914900000000 ]  - [  -0.0002366000000000,  0.0071749300000000, -0.0004120200000000 ]  - [   0.0015243200000000,  0.0065063600000000, -0.0076185100000000 ]  - 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