# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f4728b5-d4c1-411a-b87e-67d9eb010b03/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 RbNO3 / R32 (155) / materials id 752446](https://mdr.nims.go.jp/datasets/bae9caf1-d44b-4664-bd2b-f062bd2e48f8)

## 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: "R32"  number: 155  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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.885441330000003,     1.665910329999998,     3.453372906666663 ] # a  - [    -2.885441329999997,     1.665910329999998,     3.453372906666663 ] # b  - [     0.000000000000003,    -3.331820660000001,     3.453372906666663 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 85.467800  - symbol: N  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.218789350000001,  0.781210640000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.218789360000000,  0.781210640000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.781210640000000,  0.999999990000001,  0.218789360000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.173283717399307,     0.100045400802975,     0.096523990412342 ] # a*  - [    -0.173283717399307,     0.100045400802975,     0.096523990412342 ] # b*  - [    -0.000000000000000,    -0.200090801605950,     0.096523990412342 ] # c*unit_cell:  lattice:  - [     5.770882660000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.885441330000000,     4.997730990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.360118719999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 14.006700    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.552122690000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.218789360000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.447877310000000,  0.114543970000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.885456030000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 11    coordinates: [  0.885456030000000,  0.333333330000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 12    coordinates: [  0.114543970000000,  0.447877310000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.218789360000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.552122690000000,  0.666666670000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.781210640000000,  0.781210640000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9supercell:  lattice:  - [    11.541765320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.770882660000000,     9.995461980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.720237439999998 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.083333335000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.083333335000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.083333335000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.083333335000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.583333335000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.583333335000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.583333335000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.583333335000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.416666665000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.416666665000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.416666665000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.416666665000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.916666665000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.916666665000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.916666665000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.916666665000000 ]    mass: 85.467800    reduced_to: 1  - symbol: N  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.166666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.166666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.166666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.166666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.666666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.666666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.666666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.666666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 41    coordinates: [  0.166666665000000,  0.333333335000000,  0.333333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 42    coordinates: [  0.666666665000000,  0.333333335000000,  0.333333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 43    coordinates: [  0.166666665000000,  0.833333335000000,  0.333333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 44    coordinates: [  0.666666665000000,  0.833333335000000,  0.333333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 45    coordinates: [  0.166666665000000,  0.333333335000000,  0.833333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 46    coordinates: [  0.666666665000000,  0.333333335000000,  0.833333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 47    coordinates: [  0.166666665000000,  0.833333335000000,  0.833333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 48    coordinates: [  0.666666665000000,  0.833333335000000,  0.833333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: O  # 49    coordinates: [  0.333333335000000,  0.276061345000000,  0.166666665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.833333335000000,  0.276061345000000,  0.166666665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.333333335000000,  0.776061345000000,  0.166666665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.833333335000000,  0.776061345000000,  0.166666665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.333333335000000,  0.276061345000000,  0.666666665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.833333335000000,  0.276061345000000,  0.666666665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.333333335000000,  0.776061345000000,  0.666666665000000 ]    mass: 15.999400    reduced_to: 49  - 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symbol: O  # 120    coordinates: [  0.890605320000000,  0.890605320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 65born_effective_charge:- # 1 (Rb)  - [  1.255357520000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.255357520000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.194197100000000 ]- # 2 (N)  - [  2.794026850000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.794026850000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.061671340000000 ]- # 3 (O)  - [ -1.027145430000000,  0.558845090000000, -0.038669670000000 ]  - [  0.558845090000000, -1.672444160000000, -0.022325950000000 ]  - [ -0.057554680000000, -0.033229210000000, -0.418622810000000 ]- # 4 (O)  - [ -1.995093522220201,  0.000000001137412, -0.000000004879796 ]  - [  0.000000002072423, -0.704496067779799,  0.044651891547946 ]  - [  0.000000000016389,  0.066458420028381, -0.418622810000000 ]- # 5 (O)  - [ -1.027145432779799, -0.558845092539928,  0.038669674879796 ]  - 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