# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17dfd2c9-75ef-4661-ae1a-8c0c392de910/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 RbNdO2 / R-3m (166) / materials id 7973](https://mdr.nims.go.jp/datasets/6487e903-03e5-4fce-b97f-ab5a2c47bdf3)

## 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:  - [     1.814083683333335,     1.047361706666665,     6.523676489999993 ] # a  - [    -1.814083686666665,     1.047361706666665,     6.523676489999993 ] # b  - [     0.000000003333335,    -2.094723413333334,     6.523676489999993 ] # c  points:  - symbol: O  # 1    coordinates: [  0.227037110000000,  0.227037110000001,  0.227037110000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.772962900000000,  0.772962890000000,  0.772962900000000 ]    mass: 15.999400  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Nd # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.275621242908648,     0.159129998800957,     0.051095932461441 ] # a*  - [    -0.275621242908648,     0.159129997923765,     0.051095932461442 ] # b*  - [    -0.000000000000000,    -0.318259996724723,     0.051095932461441 ] # c*unit_cell:  lattice:  - [     3.628167370000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.814083690000000,     3.142085120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.571029469999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.227037110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.106296230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.560370440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.439629560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.893703770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.772962890000000 ]    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: Nd # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 10supercell:  lattice:  - [    10.884502110000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.442251069999999,     9.426255359999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.571029469999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.227037110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.227037110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.227037110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.227037110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.227037110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.227037110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.227037110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.227037110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.227037110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.106296230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.106296230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.106296230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.106296230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.106296230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.106296230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.106296230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.106296230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.106296230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.560370440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.560370440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.560370440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.560370440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.560370440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.560370440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.560370440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.560370440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.560370440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.439629560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.439629560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.439629560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.439629560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.439629560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.439629560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.439629560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.439629560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.439629560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.893703770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.893703770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.893703770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.893703770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.893703770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.893703770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.893703770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.893703770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.893703770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.772962890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.772962890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.772962890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.772962890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.772962890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.772962890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.772962890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.772962890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.772962890000000 ]    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: Nd # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.776936780000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.776936780000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.111327630000000 ]- # 2 (O)  - [ -2.776936780000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.776936780000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.111327630000000 ]- # 3 (Rb)  - [  1.078731570000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.078731570000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.676312770000000 ]- # 4 (Nd)  - [  4.475141980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.475141980000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.546342500000000 ]dielectric_constant:  - [  4.127903770000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.127903770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.519947630000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0649722000000000,  0.0005433500000000,  0.0005809400000000 ]  - [   0.0091309700000000,  0.0015686500000000, -0.0000638100000000 ]  - [   0.0090681300000000, -0.0015445900000000,  0.0000533100000000 ]  - [  -0.0003055300000000, -0.0038903900000000,  0.0010202000000000 ]  - [  -0.0003473300000000,  0.0038792100000000, -0.0010414200000000 ]  - [   0.0016716900000000,  0.0000027700000000, -0.0000095700000000 ]  - [  -0.0003355700000000, -0.0070138600000000,  0.0009735600000000 ]  - [   0.0016717800000000, -0.0000096000000000, -0.0000075000000000 ]  - [  -0.0003173200000000,  0.0069822800000000, -0.0009721700000000 ]  - [   0.0012142900000000,  0.0063443600000000, -0.0064725500000000 ]  - 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