# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9de46ac7-4c72-42f2-b44b-fad9ea8734a3/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 YGaO3 / P6_3cm (185) / materials id 17853](https://mdr.nims.go.jp/datasets/a0dc70b4-aa92-4624-b095-88c933cf9470) ## 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: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.037839880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.018919940000000, 5.228922720000000, 0.000000000000000 ] # b - 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symbol: Y # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.728866900000000 ] mass: 88.905850 reduced_to: 117 - symbol: Y # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.728866900000000 ] mass: 88.905850 reduced_to: 117 - symbol: Y # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.728866900000000 ] mass: 88.905850 reduced_to: 117 - symbol: Y # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.728866900000000 ] mass: 88.905850 reduced_to: 117born_effective_charge:- # 1 (O) - [ -2.245220760000000, -0.004016390000000, 0.000000000000000 ] - [ 0.004016380000000, -2.245220760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.954577120000000 ]- # 2 (O) - [ -2.245220764330169, -0.004016382499928, 0.000000000000000 ] - [ 0.004016387500072, -2.245220755669831, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.954577120000000 ]- # 3 (O) - [ -2.245220764330169, 0.004016382499928, 0.000000000000000 ] - [ -0.004016387500072, -2.245220755669831, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.954577120000000 ]- # 4 (O) - [ -2.245220755669831, 0.004016382499928, 0.000000000000000 ] - [ -0.004016387500072, -2.245220764330169, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.954577120000000 ]- # 5 (O) - [ -2.233911300000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.233911300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.019113360000000 ]- # 6 (O) - [ -2.233911300000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.233911300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.019113360000000 ]- # 7 (O) - [ -2.192856890000000, 0.012007510000000, -0.084383350000000 ] - [ 0.012007510000000, -2.206721960000000, 0.146156240000000 ] - [ -0.054345940000000, 0.094129930000000, -2.509889380000000 ]- # 8 (O) - [ -2.192856883803804, -0.012007506422336, 0.084383341760095 ] - [ -0.012007506422913, -2.206721966196195, 0.146156244757311 ] - [ 0.054345940637430, 0.094129929631980, -2.509889380000000 ]- # 9 (O) - [ -2.213654501196195, -0.000000003577231, -0.168766691760095 ] - [ -0.000000003577519, -2.185924348803804, -0.000000004757311 ] - [ -0.108691880637430, 0.000000000368020, -2.509889380000000 ]- # 10 (O) - [ -2.213654501196195, -0.000000003577231, 0.168766691760095 ] - [ -0.000000003577519, -2.185924348803804, 0.000000004757311 ] - [ 0.108691880637430, -0.000000000368020, -2.509889380000000 ]- # 11 (O) - [ -2.192856883803804, -0.012007506422336, -0.084383341760095 ] - [ -0.012007506422913, -2.206721966196195, -0.146156244757311 ] - [ -0.054345940637430, -0.094129929631980, -2.509889380000000 ]- # 12 (O) - [ -2.192856890000000, 0.012007510000000, 0.084383350000000 ] - [ 0.012007510000000, -2.206721960000000, -0.146156240000000 ] - [ 0.054345940000000, -0.094129930000000, -2.509889380000000 ]- # 13 (O) - [ -2.302576950000000, -0.031228300000000, -0.087969640000000 ] - [ -0.031228300000000, -2.266517620000000, 0.152367880000000 ] - [ -0.063642880000000, 0.110232710000000, -2.388030650000000 ]- # 14 (O) - 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[ 2.876438100000000, 0.004630110000000, 0.083329310000000 ] - [ 0.004630110000000, 2.871091710000000, -0.144330600000000 ] - [ 0.044041710000000, -0.076282480000000, 3.440497290000001 ]- # 20 (Ga) - [ 2.876438100382317, -0.004630109779158, -0.083329311141949 ] - [ -0.004630109779381, 2.871091709617684, -0.144330599340695 ] - [ -0.044041710544472, -0.076282479685649, 3.440497290000001 ]- # 21 (Ga) - [ 2.868418514617683, -0.000000000220675, 0.166658621141949 ] - [ -0.000000000220786, 2.879111295382316, -0.000000000659305 ] - [ 0.088083420544472, -0.000000000314351, 3.440497290000001 ]- # 22 (Ga) - [ 2.868418514617683, -0.000000000220675, -0.166658621141949 ] - [ -0.000000000220786, 2.879111295382316, 0.000000000659305 ] - [ -0.088083420544472, 0.000000000314351, 3.440497290000001 ]- # 23 (Ga) - [ 2.876438100382317, -0.004630109779158, 0.083329311141949 ] - [ -0.004630109779381, 2.871091709617684, 0.144330599340695 ] - [ 0.044041710544472, 0.076282479685649, 3.440497290000001 ]- # 24 (Ga) - 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