# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b563e31-2d2b-42b7-bc4a-3bb4ef8a7ca6/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 YbHfO3 / Pnma (62) / materials id 780387](https://mdr.nims.go.jp/datasets/3d01c6df-eaaf-42f5-a5e8-0461f643ad6c) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.658154170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.822407090000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.956703900000000, 0.250000000000000, 0.885800760000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.176736082113507, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.127837887813123, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183915911997148 ] # c*unit_cell: lattice: - [ 5.658154170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.822407090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.437267440000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.057827970000000, 0.250000000000000, 0.482273940000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.442172030000000, 0.750000000000000, 0.982273940000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.557827970000000, 0.250000000000000, 0.017726060000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.942172030000000, 0.750000000000000, 0.517726060000000 ] mass: 173.054000 reduced_to: 4 - 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symbol: Yb # 1 coordinates: [ 0.028913985000000, 0.250000000000000, 0.241136970000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.528913985000000, 0.250000000000000, 0.241136970000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 3 coordinates: [ 0.028913985000000, 0.250000000000000, 0.741136970000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.528913985000000, 0.250000000000000, 0.741136970000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 5 coordinates: [ 0.221086015000000, 0.750000000000000, 0.491136970000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 6 coordinates: [ 0.721086015000000, 0.750000000000000, 0.491136970000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 7 coordinates: [ 0.221086015000000, 0.750000000000000, 0.991136970000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 8 coordinates: [ 0.721086015000000, 0.750000000000000, 0.991136970000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 9 coordinates: [ 0.278913985000000, 0.250000000000000, 0.008863030000000 ] mass: 173.054000 reduced_to: 9 - 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symbol: O # 37 coordinates: [ 0.099543820000000, 0.560879870000000, 0.348021020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.599543820000000, 0.560879870000000, 0.348021020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.099543820000000, 0.560879870000000, 0.848021020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.599543820000000, 0.560879870000000, 0.848021020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.099543820000000, 0.939120130000000, 0.348021020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.599543820000000, 0.939120130000000, 0.348021020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.099543820000000, 0.939120130000000, 0.848021020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.599543820000000, 0.939120130000000, 0.848021020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.150456180000000, 0.060879870000000, 0.098021020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.650456180000000, 0.060879870000000, 0.098021020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.150456180000000, 0.060879870000000, 0.598021020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.650456180000000, 0.060879870000000, 0.598021020000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.150456180000000, 0.439120130000000, 0.098021020000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.650456180000000, 0.439120130000000, 0.098021020000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.150456180000000, 0.439120130000000, 0.598021020000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.650456180000000, 0.439120130000000, 0.598021020000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.228351950000000, 0.250000000000000, 0.307099620000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.728351950000000, 0.250000000000000, 0.307099620000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.228351950000000, 0.250000000000000, 0.807099620000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.728351950000000, 0.250000000000000, 0.807099620000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.271648050000000, 0.750000000000000, 0.192900380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.771648050000000, 0.750000000000000, 0.192900380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.271648050000000, 0.750000000000000, 0.692900380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.771648050000000, 0.750000000000000, 0.692900380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.349543820000000, 0.560879870000000, 0.401978980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.849543820000000, 0.560879870000000, 0.401978980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.349543820000000, 0.560879870000000, 0.901978980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.849543820000000, 0.560879870000000, 0.901978980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.349543820000000, 0.939120130000000, 0.401978980000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.849543820000000, 0.939120130000000, 0.401978980000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.349543820000000, 0.939120130000000, 0.901978980000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.849543820000000, 0.939120130000000, 0.901978980000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.400456180000000, 0.060879870000000, 0.151978980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.900456180000000, 0.060879870000000, 0.151978980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.400456180000000, 0.060879870000000, 0.651978980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.900456180000000, 0.060879870000000, 0.651978980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.400456180000000, 0.439120130000000, 0.151978980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.900456180000000, 0.439120130000000, 0.151978980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.400456180000000, 0.439120130000000, 0.651978980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.900456180000000, 0.439120130000000, 0.651978980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.478351950000000, 0.250000000000000, 0.442900380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.978351950000000, 0.250000000000000, 0.442900380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.478351950000000, 0.250000000000000, 0.942900380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.978351950000000, 0.250000000000000, 0.942900380000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Yb) - 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[ 0.274641330000000, 5.515102220000000, 0.395822300000000 ] - [ 0.411930640000000, -0.638722210000000, 5.522331070000000 ]- # 7 (Hf) - [ 5.652676740000000, -0.104981400000000, 0.221830650000000 ] - [ -0.274641330000000, 5.515102220000000, 0.395822300000000 ] - [ -0.411930640000000, -0.638722210000000, 5.522331070000000 ]- # 8 (Hf) - [ 5.652676740000000, 0.104981400000000, 0.221830650000000 ] - [ 0.274641330000000, 5.515102220000000, -0.395822300000000 ] - [ -0.411930640000000, 0.638722210000000, 5.522331070000000 ]- # 9 (O) - [ -1.809154950000000, 0.000000000000000, 0.187553800000000 ] - [ 0.000000000000000, -4.059870270000000, 0.000000000000000 ] - [ 0.086362850000000, 0.000000000000000, -2.123293240000000 ]- # 10 (O) - [ -3.157187570000000, 0.140070490000000, 1.110283840000000 ] - [ 0.148825570000000, -1.879997410000000, 0.022599090000000 ] - [ 1.081783580000000, 0.011357470000000, -2.955053010000000 ]- # 11 (O) - [ -3.157187570000000, -0.140070490000000, 1.110283840000000 ] - [ -0.148825570000000, -1.879997410000000, -0.022599090000000 ] - [ 1.081783580000000, -0.011357470000000, -2.955053010000000 ]- # 12 (O) - [ -3.157187570000000, -0.140070490000000, -1.110283840000000 ] - [ -0.148825570000000, -1.879997410000000, 0.022599090000000 ] - [ -1.081783580000000, 0.011357470000000, -2.955053010000000 ]- # 13 (O) - [ -3.157187570000000, 0.140070490000000, -1.110283840000000 ] - [ 0.148825570000000, -1.879997410000000, -0.022599090000000 ] - [ -1.081783580000000, -0.011357470000000, -2.955053010000000 ]- # 14 (O) - [ -1.809154950000000, 0.000000000000000, -0.187553800000000 ] - [ 0.000000000000000, -4.059870270000000, 0.000000000000000 ] - [ -0.086362850000000, 0.000000000000000, -2.123293240000000 ]- # 15 (O) - [ -1.809154950000000, 0.000000000000000, -0.187553800000000 ] - [ 0.000000000000000, -4.059870270000000, 0.000000000000000 ] - [ -0.086362850000000, 0.000000000000000, -2.123293240000000 ]- # 16 (O) - [ -3.157187570000000, 0.140070490000000, -1.110283840000000 ] - [ 0.148825570000000, -1.879997410000000, -0.022599090000000 ] - [ -1.081783580000000, -0.011357470000000, -2.955053010000000 ]- # 17 (O) - [ -3.157187570000000, -0.140070490000000, -1.110283840000000 ] - [ -0.148825570000000, -1.879997410000000, 0.022599090000000 ] - [ -1.081783580000000, 0.011357470000000, -2.955053010000000 ]- # 18 (O) - [ -3.157187570000000, -0.140070490000000, 1.110283840000000 ] - [ -0.148825570000000, -1.879997410000000, -0.022599090000000 ] - [ 1.081783580000000, -0.011357470000000, -2.955053010000000 ]- # 19 (O) - [ -3.157187570000000, 0.140070490000000, 1.110283840000000 ] - [ 0.148825570000000, -1.879997410000000, 0.022599090000000 ] - [ 1.081783580000000, 0.011357470000000, -2.955053010000000 ]- # 20 (O) - [ -1.809154950000000, 0.000000000000000, 0.187553800000000 ] - [ 0.000000000000000, -4.059870270000000, 0.000000000000000 ] - [ 0.086362850000000, 0.000000000000000, -2.123293240000000 ]dielectric_constant: - [ 4.522239660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.415180650000000, 0.000000000000000 ] - 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