# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5921884-8e4b-4693-9a1c-098638100dd3/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 RbClO3 / R3m (160) / materials id 23011](https://mdr.nims.go.jp/datasets/7d2c38cb-4688-45e6-bda4-f7a4ed232415)

## 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:  - [     3.022022643333336,     1.744765579999998,     2.758554716666664 ] # a  - [    -3.022022636666664,     1.744765579999998,     2.758554716666664 ] # b  - [    -0.000000006666664,    -3.489531160000001,     2.758554716666664 ] # c  points:  - symbol: O  # 1    coordinates: [  0.425810810000000,  0.823846610000001,  0.425810810000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.425810810000000,  0.425810830000001,  0.823846590000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.823846590000000,  0.425810830000002,  0.425810810000000 ]    mass: 15.999400  - symbol: Cl # 4    coordinates: [  0.489262480000000,  0.489262480000001,  0.489262480000000 ]    mass: 35.453000  - symbol: Rb # 5    coordinates: [  0.959269290000000,  0.959269290000003,  0.959269290000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.165452102635472,     0.095523815935869,     0.120836223156784 ] # a*  - [    -0.165452102635472,     0.095523816568054,     0.120836223156785 ] # b*  - [    -0.000000000000000,    -0.191047632503923,     0.120836223156784 ] # c*unit_cell:  lattice:  - [     6.044045280000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.022022630000000,     5.234296740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.275664150000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.867321400000000,  0.132678600000000,  0.558489410000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.867321400000000,  0.734642820000000,  0.558489410000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.265357180000000,  0.132678600000000,  0.558489410000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.533988060000000,  0.466011940000000,  0.891822750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.533988060000000,  0.067976160000000,  0.891822750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 6    coordinates: [  0.932023840000000,  0.466011940000000,  0.891822750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 7    coordinates: [  0.200654730000000,  0.799345270000000,  0.225156080000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.200654730000000,  0.401309490000000,  0.225156080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.598690510000000,  0.799345270000000,  0.225156080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: Cl # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.489262480000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.822595820000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.155929150000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.959269290000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.292602620000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.625935960000000 ]    mass: 85.467800    reduced_to: 13supercell:  lattice:  - [    12.088090559999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.044045260000000,    10.468593479999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.551328300000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.433660700000000,  0.066339300000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.933660700000000,  0.066339300000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.433660700000000,  0.566339300000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.933660700000000,  0.566339300000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.433660700000000,  0.066339300000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.933660700000000,  0.066339300000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.433660700000000,  0.566339300000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.933660700000000,  0.566339300000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.433660700000000,  0.367321410000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.933660700000000,  0.367321410000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.433660700000000,  0.867321410000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.933660700000000,  0.867321410000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.433660700000000,  0.367321410000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.933660700000000,  0.367321410000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.433660700000000,  0.867321410000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.933660700000000,  0.867321410000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.132678590000000,  0.066339300000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.632678590000000,  0.066339300000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.132678590000000,  0.566339300000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.632678590000000,  0.566339300000000,  0.279244705000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.132678590000000,  0.066339300000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.632678590000000,  0.066339300000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.132678590000000,  0.566339300000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.632678590000000,  0.566339300000000,  0.779244705000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.266994030000000,  0.233005970000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.766994030000000,  0.233005970000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.266994030000000,  0.733005970000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.766994030000000,  0.733005970000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.266994030000000,  0.233005970000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.766994030000000,  0.233005970000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.266994030000000,  0.733005970000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.766994030000000,  0.733005970000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 33    coordinates: [  0.266994030000000,  0.033988080000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.766994030000000,  0.033988080000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.266994030000000,  0.533988080000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.766994030000000,  0.533988080000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.266994030000000,  0.033988080000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.766994030000000,  0.033988080000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.266994030000000,  0.533988080000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.766994030000000,  0.533988080000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 41    coordinates: [  0.466011920000000,  0.233005970000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.966011920000000,  0.233005970000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.466011920000000,  0.733005970000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.966011920000000,  0.733005970000000,  0.445911375000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.466011920000000,  0.233005970000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.966011920000000,  0.233005970000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.466011920000000,  0.733005970000000,  0.945911375000000 ]    mass: 15.999400    reduced_to: 17  - 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symbol: Rb # 120    coordinates: [  0.666666665000000,  0.833333335000000,  0.812967980000000 ]    mass: 85.467800    reduced_to: 97born_effective_charge:- # 1 (O)  - [ -1.693876630000000,  0.510889510000000,  0.543432000000000 ]  - [  0.510889500000000, -1.103952240000000, -0.313750610000000 ]  - [  0.068702710000000, -0.039665530000000, -0.697593060000000 ]- # 2 (O)  - [ -0.808990047643143,  0.000000009593129, -0.000000002918375 ]  - [ -0.000000006541089, -1.988838822356858,  0.627501222978345 ]  - [  0.000000001840801,  0.079331057074147, -0.697593059999999 ]- # 3 (O)  - [ -1.693876627356858, -0.510889498772910, -0.543431997081625 ]  - [ -0.510889514279129, -1.103952242643143, -0.313750612978345 ]  - [ -0.068702711840799, -0.039665527074148, -0.697593059999999 ]- # 4 (Cl)  - [  2.878798860000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  2.878798860000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  0.923188170000000 ]- # 5 (Rb)  - [  1.317944450000000,  0.000000000000000, -0.000000000000000 ]  - 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