# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/65bc4aa0-c0f3-4263-b12f-732261ca8215/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 Dy2Ge2O7 / P2_1/c (14) / materials id 752407](https://mdr.nims.go.jp/datasets/71422d4b-ef79-4281-a6b4-8e1ebdc9b21e) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.942055099999999, 0.000000000000000, 0.017755810000000 ] # a - [ 0.000000000000000, 10.994744969999999, 0.000000000000000 ] # b - 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symbol: O # 123 coordinates: [ 0.707431066666667, 0.806399130000000, 0.227427155000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.040764400000000, 0.806399130000000, 0.727427155000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.374097733333333, 0.806399130000000, 0.727427155000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.707431066666667, 0.806399130000000, 0.727427155000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.040764400000000, 0.693600870000000, 0.477427155000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.374097733333333, 0.693600870000000, 0.477427155000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.707431066666667, 0.693600870000000, 0.477427155000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.040764400000000, 0.693600870000000, 0.977427155000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.374097733333333, 0.693600870000000, 0.977427155000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.707431066666667, 0.693600870000000, 0.977427155000000 ] mass: 15.999400 reduced_to: 127born_effective_charge:- # 1 (Dy) - [ 3.485384050000000, 0.089167540000000, 0.063473700000000 ] - [ 0.079137310000000, 4.080041130000000, -0.200720560000000 ] - [ 0.042906380000000, -0.106933860000000, 3.915497010000001 ]- # 2 (Dy) - [ 3.485384050000000, -0.089167540000000, 0.063473700000000 ] - [ -0.079137310000000, 4.080041130000000, 0.200720560000000 ] - [ 0.042906380000000, 0.106933860000000, 3.915497010000001 ]- # 3 (Dy) - [ 3.485384050000000, -0.089167540000000, 0.063473700000000 ] - [ -0.079137310000000, 4.080041130000000, 0.200720560000000 ] - [ 0.042906380000000, 0.106933860000000, 3.915497010000001 ]- # 4 (Dy) - [ 3.485384050000000, 0.089167540000000, 0.063473700000000 ] - [ 0.079137310000000, 4.080041130000000, -0.200720560000000 ] - [ 0.042906380000000, -0.106933860000000, 3.915497010000001 ]- # 5 (Ge) - [ 3.637097760000000, 0.075991590000000, -0.068906570000000 ] - [ 0.213592130000000, 3.592425370000000, -0.050539800000000 ] - [ -0.056369190000000, -0.142833350000000, 3.472719650000001 ]- # 6 (Ge) - [ 3.637097760000000, -0.075991590000000, -0.068906570000000 ] - [ -0.213592130000000, 3.592425370000000, 0.050539800000000 ] - [ -0.056369190000000, 0.142833350000000, 3.472719650000001 ]- # 7 (Ge) - [ 3.637097760000000, -0.075991590000000, -0.068906570000000 ] - [ -0.213592130000000, 3.592425370000000, 0.050539800000000 ] - [ -0.056369190000000, 0.142833350000000, 3.472719650000001 ]- # 8 (Ge) - [ 3.637097760000000, 0.075991590000000, -0.068906570000000 ] - [ 0.213592130000000, 3.592425370000000, -0.050539800000000 ] - [ -0.056369190000000, -0.142833350000000, 3.472719650000001 ]- # 9 (O) - [ -1.988813960000000, 0.432486200000000, -0.531674390000000 ] - [ 0.601776310000000, -1.970665050000000, 0.096793920000000 ] - [ -0.562833470000000, -0.030781820000000, -2.472132700000000 ]- # 10 (O) - [ -1.988813960000000, -0.432486200000000, -0.531674390000000 ] - 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[ -0.797714130000000, -2.625214280000000, 0.858035980000000 ] - [ 0.583808870000000, 0.868323380000000, -1.823020610000000 ]- # 16 (O) - [ -1.717440750000000, 0.735885660000000, 0.591313120000000 ] - [ 0.797714130000000, -2.625214280000000, -0.858035980000000 ] - [ 0.583808870000000, -0.868323380000000, -1.823020610000000 ]- # 17 (O) - [ -2.323321230000000, 0.587004510000000, -0.429098940000000 ] - [ 0.648023480000000, -1.879270070000000, -0.128039300000000 ] - [ -0.443310930000000, -0.250743560000000, -2.136857270000000 ]- # 18 (O) - [ -2.323321230000000, -0.587004510000000, -0.429098940000000 ] - [ -0.648023480000000, -1.879270070000000, 0.128039300000000 ] - [ -0.443310930000000, 0.250743560000000, -2.136857270000000 ]- # 19 (O) - [ -1.951626230000000, -0.212439660000000, 0.670549640000000 ] - [ -0.090411510000000, -2.509924240000000, 0.087276510000000 ] - [ 0.727702780000000, 0.230809510000000, -1.867716390000000 ]- # 20 (O) - [ -1.951626230000000, 0.212439660000000, 0.670549640000000 ] - 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