# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffa747f3-2f52-49a9-abce-da614d98e234/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 In2O3 / R-3c (167) / materials id 22323](https://mdr.nims.go.jp/datasets/4ce9ca3e-046a-4a67-a8e7-bb0a9ff3cca5)

## 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:  - [     2.758717473333336,     1.592746279999998,     4.849817279999995 ] # a  - [    -2.758717476666664,     1.592746279999998,     4.849817279999995 ] # b  - [     0.000000003333336,    -3.185492560000001,     4.849817279999995 ] # c  points:  - symbol: O  # 1    coordinates: [  0.954201450000000,  0.545798550000001,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.250000000000000,  0.954201450000001,  0.545798550000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.545798550000000,  0.250000000000001,  0.954201450000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.045798550000000,  0.454201440000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.454201440000000,  0.750000000000000,  0.045798550000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.045798550000000,  0.454201440000000 ]    mass: 15.999400  - symbol: In # 7    coordinates: [  0.357383480000000,  0.357383490000000,  0.357383480000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.142616510000000,  0.142616510000000,  0.142616510000000 ]    mass: 114.818000  - symbol: In # 9    coordinates: [  0.642616510000000,  0.642616520000001,  0.642616510000000 ]    mass: 114.818000  - symbol: In # 10    coordinates: [  0.857383490000000,  0.857383480000000,  0.857383490000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.181243641123490,     0.104641064971591,     0.068731111728262 ] # a*  - [    -0.181243641123490,     0.104641064592280,     0.068731111728262 ] # b*  - [     0.000000000000000,    -0.209282129563871,     0.068731111728262 ] # c*unit_cell:  lattice:  - [     5.517434950000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.758717480000000,     4.778238840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.549451840000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.704201450000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.704201450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.295798550000000,  0.295798550000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.962465220000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.370868110000000,  0.037534780000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.629131890000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.370868110000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.666666670000000,  0.037534780000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.962465220000000,  0.629131890000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.629131890000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.037534780000000,  0.370868110000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.333333330000000,  0.962465220000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 6  - 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symbol: In # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.309283180000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.190716820000000 ]    mass: 114.818000    reduced_to: 22  - symbol: In # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.357383490000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.475949850000000 ]    mass: 114.818000    reduced_to: 20  - symbol: In # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.642616510000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.524050150000000 ]    mass: 114.818000    reduced_to: 22  - symbol: In # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.690716820000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.809283180000000 ]    mass: 114.818000    reduced_to: 20  - symbol: In # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.975949850000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.857383490000000 ]    mass: 114.818000    reduced_to: 22supercell:  lattice:  - [    11.034869900000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.517434960000000,     9.556477680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.549451840000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.352100725000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.852100725000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.352100725000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.852100725000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - 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symbol: In # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.809283180000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.809283180000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.809283180000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.809283180000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.975949850000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.975949850000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.975949850000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.975949850000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 117    coordinates: [  0.000000000000000,  0.000000000000000,  0.857383490000000 ]    mass: 114.818000    reduced_to: 85  - symbol: In # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.857383490000000 ]    mass: 114.818000    reduced_to: 85  - symbol: In # 119    coordinates: [  0.000000000000000,  0.500000000000000,  0.857383490000000 ]    mass: 114.818000    reduced_to: 85  - symbol: In # 120    coordinates: [  0.500000000000000,  0.500000000000000,  0.857383490000000 ]    mass: 114.818000    reduced_to: 85born_effective_charge:- # 1 (O)  - [ -2.363870170000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.112993960000000,  0.400645100000000 ]  - [  0.000000000000000,  0.572332010000000, -2.179054520000000 ]- # 2 (O)  - [ -2.175713012500000,  0.108632585553306, -0.346968835196813 ]  - [  0.108632585511854, -2.301151117499999, -0.200322550363072 ]  - [ -0.495654059066104, -0.286166004481342, -2.179054520000000 ]- # 3 (O)  - [ -2.175713012500000, -0.108632585947085,  0.346968835196813 ]  - [ -0.108632585118075, -2.301151117500000, -0.200322549636928 ]  - [  0.495654059066104, -0.286166005518658, -2.179054520000001 ]- # 4 (O)  - [ -2.363870170000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.112993960000000,  0.400645100000000 ]  - [  0.000000000000000,  0.572332010000000, -2.179054520000000 ]- # 5 (O)  - [ -2.175713012500000, -0.108632585947085,  0.346968835196813 ]  - [ -0.108632585118075, -2.301151117500000, -0.200322549636928 ]  - [  0.495654059066104, -0.286166005518658, -2.179054520000001 ]- # 6 (O)  - [ -2.175713012500000,  0.108632585553306, -0.346968835196813 ]  - [  0.108632585511854, -2.301151117499999, -0.200322550363072 ]  - [ -0.495654059066104, -0.286166004481342, -2.179054520000000 ]- # 7 (In)  - [  3.357648100000000,  0.022526370000000,  0.000000000000000 ]  - [ -0.022526370000000,  3.357648100000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.268581780000000 ]- # 8 (In)  - [  3.357648100050866, -0.022526370088102,  0.000000000000000 ]  - [  0.022526369911898,  3.357648099949134, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.268581780000000 ]- # 9 (In)  - [  3.357648100000000,  0.022526370000000,  0.000000000000000 ]  - [ -0.022526370000000,  3.357648100000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.268581780000000 ]- # 10 (In)  - [  3.357648100050866, -0.022526370088102,  0.000000000000000 ]  - [  0.022526369911898,  3.357648099949134, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.268581780000000 ]dielectric_constant:  - [  5.640045730000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.640045730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.792608410000000 ]displacements:- atom:    1  displacement:    [  -0.0049999999992846,  0.0086602540382575,  0.0000000000000000 ]  forces:  - [   0.0588019100000000, -0.1050540700000000,  0.0405920800000000 ]  - [  -0.0021407400000000, -0.0014117100000000,  0.0004295900000000 ]  - 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