# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7731e673-4f20-41d8-80f8-d9d27743ebf4/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 InBO3 / R-3c (167) / materials id 7027](https://mdr.nims.go.jp/datasets/8705f2d3-72f3-4064-b151-5e7d5cde8094)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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,   1 ]primitive_cell:  lattice:  - [     2.428181786666669,     1.401911406666665,     5.148008943333328 ] # a  - [    -2.428181783333331,     1.401911406666665,     5.148008943333328 ] # b  - [    -0.000000003333331,    -2.803822813333335,     5.148008943333328 ] # c  points:  - symbol: B  # 1    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.750000000000000,  0.749999990000000,  0.750000000000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.034671830000000,  0.750000000000000,  0.465328160000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.465328160000000,  0.034671830000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.465328160000000,  0.034671830000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.965328160000000,  0.250000000000001,  0.534671840000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.534671840000001,  0.965328160000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.534671840000000,  0.965328160000001,  0.250000000000000 ]    mass: 15.999400  - symbol: In # 9    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.205915390309214,     0.118885305826678,     0.064749952263583 ] # a*  - [    -0.205915390309214,     0.118885306316284,     0.064749952263584 ] # b*  - [     0.000000000000000,    -0.237770612142961,     0.064749952263583 ] # c*unit_cell:  lattice:  - [     4.856363570000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.428181780000000,     4.205734220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.444026830000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.951338500000000,  0.618005170000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.666666670000000,  0.048661500000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.381994830000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.715328160000000,  0.715328160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.284671840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.284671840000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.618005170000000,  0.951338500000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.333333330000000,  0.381994830000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.048661500000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.381994830000000,  0.048661500000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.666666670000000,  0.618005170000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.951338500000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.284671840000000,  0.284671840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.715328160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.715328160000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.048661500000000,  0.381994830000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.333333330000000,  0.951338500000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.618005170000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: In # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 26  - symbol: In # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 114.818000    reduced_to: 26  - symbol: In # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 114.818000    reduced_to: 26supercell:  lattice:  - [     9.712727140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.856363560000000,     8.411468440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.444026830000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.475669250000000,  0.309002585000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.975669250000000,  0.309002585000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.475669250000000,  0.809002585000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.975669250000000,  0.809002585000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.333333335000000,  0.024330750000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.833333335000000,  0.024330750000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.333333335000000,  0.524330750000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.833333335000000,  0.524330750000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.190997415000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.690997415000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.190997415000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.690997415000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.357664080000000,  0.357664080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.857664080000000,  0.357664080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.357664080000000,  0.857664080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.857664080000000,  0.857664080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.142335920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.142335920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.642335920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.642335920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - 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symbol: O  # 61    coordinates: [  0.190997415000000,  0.024330750000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.690997415000000,  0.024330750000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.190997415000000,  0.524330750000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.690997415000000,  0.524330750000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 65    coordinates: [  0.333333335000000,  0.309002585000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.833333335000000,  0.309002585000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.333333335000000,  0.809002585000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.833333335000000,  0.809002585000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - 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symbol: O  # 85    coordinates: [  0.024330750000000,  0.190997415000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.524330750000000,  0.190997415000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 87    coordinates: [  0.024330750000000,  0.690997415000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 88    coordinates: [  0.524330750000000,  0.690997415000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 89    coordinates: [  0.166666665000000,  0.475669250000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.666666665000000,  0.475669250000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 91    coordinates: [  0.166666665000000,  0.975669250000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 92    coordinates: [  0.666666665000000,  0.975669250000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - 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symbol: In # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 109    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 110    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 111    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 112    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 117    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 118    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 119    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 114.818000    reduced_to: 101  - symbol: In # 120    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 114.818000    reduced_to: 101born_effective_charge:- # 1 (B)  - [  2.892948200000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  2.892948200000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.657049260000000 ]- # 2 (B)  - [  2.892948200000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  2.892948200000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.657049260000000 ]- # 3 (O)  - [ -1.856170330000000, -0.473213370000000, -0.320880720000000 ]  - [ -0.473213370000000, -2.402590070000000,  0.185260570000000 ]  - [ -0.250195970000000,  0.144450710000000, -1.368268040000000 ]- # 4 (O)  - [ -1.856170335169555,  0.473213372617101,  0.320880719546907 ]  - [  0.473213373352187, -2.402590064830445,  0.185260570021819 ]  - [  0.250195969760877,  0.144450711009066, -1.368268040000000 ]- # 5 (O)  - [ -2.675799934830445, -0.000000004142834,  0.000000000453093 ]  - [ -0.000000001826453, -1.582960465169555, -0.370521140021820 ]  - [  0.000000000239124, -0.288901421009067, -1.368268040000000 ]- # 6 (O)  - [ -1.856170330000001, -0.473213370000000, -0.320880720000000 ]  - [ -0.473213370000000, -2.402590070000000,  0.185260570000000 ]  - [ -0.250195970000000,  0.144450710000000, -1.368268040000000 ]- # 7 (O)  - [ -1.856170335169555,  0.473213372617101,  0.320880719546907 ]  - [  0.473213373352187, -2.402590064830445,  0.185260570021819 ]  - [  0.250195969760877,  0.144450711009066, -1.368268040000000 ]- # 8 (O)  - [ -2.675799934830445, -0.000000004142834,  0.000000000453093 ]  - 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