# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db3df571-a9bb-458a-95a6-84fcd8244773/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 RbIO3 / R3m (160) / materials id 27193](https://mdr.nims.go.jp/datasets/e67fe9c0-5aec-4a4c-a792-b152665eb3b1)

## 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: "R3m"  number: 160  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:  - [     3.158323780000003,     1.823459083333332,     2.604999573333330 ] # a  - [    -3.158323779999996,     1.823459083333332,     2.604999573333330 ] # b  - [     0.000000000000003,    -3.646918166666668,     2.604999573333330 ] # c  points:  - symbol: O  # 1    coordinates: [  0.961817220000000,  0.961817200000001,  0.403817310000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.961817220000000,  0.403817290000001,  0.961817220000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.403817310000000,  0.961817200000001,  0.961817220000000 ]    mass: 15.999400  - symbol: Rb # 4    coordinates: [  0.483877440000000,  0.483877450000000,  0.483877440000000 ]    mass: 85.467800  - symbol: I  # 5    coordinates: [  0.996970840000000,  0.996970850000002,  0.996970840000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.158311824508379,     0.091401374557852,     0.127959074061115 ] # a*  - [    -0.158311824508379,     0.091401374557852,     0.127959074061116 ] # b*  - [     0.000000000000000,    -0.182802749115703,     0.127959074061115 ] # c*unit_cell:  lattice:  - [     6.316647560000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.158323780000000,     5.470377250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.814998720000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.519333310000000,  0.038666600000000,  0.442483910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.519333310000000,  0.480666690000000,  0.442483910000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.961333400000000,  0.480666690000000,  0.442483910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.185999980000000,  0.371999940000000,  0.775817240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.185999980000000,  0.814000020000000,  0.775817240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 6    coordinates: [  0.628000060000000,  0.814000020000000,  0.775817240000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 7    coordinates: [  0.852666650000000,  0.705333270000000,  0.109150570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.852666650000000,  0.147333350000000,  0.109150570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.294666730000000,  0.147333350000000,  0.109150570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: Rb # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.150544110000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.483877450000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.817210780000000 ]    mass: 85.467800    reduced_to: 10  - symbol: I  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.663637510000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.996970840000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.330304180000000 ]    mass: 126.904470    reduced_to: 13supercell:  lattice:  - [    12.633295120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.316647560000000,    10.940754500000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.629997440000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.259666655000000,  0.019333300000000,  0.221241955000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.759666655000000,  0.019333300000000,  0.221241955000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.259666655000000,  0.519333300000000,  0.221241955000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.759666655000000,  0.519333300000000,  0.221241955000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.259666655000000,  0.019333300000000,  0.721241955000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.759666655000000,  0.019333300000000,  0.721241955000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.259666655000000,  0.519333300000000,  0.721241955000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.759666655000000,  0.519333300000000,  0.721241955000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.259666655000000,  0.240333345000000,  0.221241955000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.759666655000000,  0.240333345000000,  0.221241955000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.259666655000000,  0.740333345000000,  0.221241955000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.759666655000000,  0.740333345000000,  0.221241955000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.259666655000000,  0.240333345000000,  0.721241955000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.759666655000000,  0.240333345000000,  0.721241955000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.259666655000000,  0.740333345000000,  0.721241955000000 ]    mass: 15.999400    reduced_to: 9  - 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symbol: I  # 120    coordinates: [  0.833333335000000,  0.666666665000000,  0.665152090000000 ]    mass: 126.904470    reduced_to: 97born_effective_charge:- # 1 (O)  - [ -0.997528010000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.777200810000000,  1.240126970000000 ]  - [ -0.000000000000000,  0.536709390000000, -1.441028220000000 ]- # 2 (O)  - [ -2.332282609999997,  0.770620927089036,  1.073981459209263 ]  - [  0.770620928135144, -1.442446210000000, -0.620063485000000 ]  - [  0.464803966505135, -0.268354695000002, -1.441028220000002 ]- # 3 (O)  - [ -2.332282610000001, -0.770620927089034, -1.073981459209263 ]  - [ -0.770620928135147, -1.442446209999999, -0.620063485000000 ]  - [ -0.464803966505133, -0.268354694999999, -1.441028220000000 ]- # 4 (Rb)  - [  1.288957000000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.288957000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.245355720000000 ]- # 5 (I)  - [  4.373136240000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.373136240000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.077728940000000 ]dielectric_constant:  - [  4.139361240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.139361240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.527785720000000 ]displacements:- atom:    1  displacement:    [  -0.0050000000025453,  0.0086602540363749,  0.0000000000000000 ]  forces:  - [   0.0152618800000000, -0.1906876700000000,  0.0892453800000000 ]  - [  -0.0005610800000000, -0.0007510100000000,  0.0002364700000000 ]  - [  -0.0009861000000000,  0.0029362900000000, -0.0009507300000000 ]  - [   0.0007594500000000,  0.0019267700000000, -0.0006572900000000 ]  - [   0.0000213200000000, -0.0002958200000000, -0.0002205400000000 ]  - [  -0.0000261600000000,  0.0001803900000000, -0.0004723800000000 ]  - [  -0.0000883700000000,  0.0002261100000000, -0.0003812300000000 ]  - [   0.0000819800000000,  0.0001276300000000, -0.0003266400000000 ]  - 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