# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d81058b3-bea8-4692-a56e-7e0899457fba/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 Nd2O3 / C2/m (12) / materials id 556995](https://mdr.nims.go.jp/datasets/9aa4bd20-227a-4c3c-9ebe-5705e901e731) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.201309780000000, 0.201309780000000, 0.628371710000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.129710870000000, 0.129710870000000, 0.287091840000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.870289130000000, 0.870289130000000, 0.712908160000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.824515300000000, 0.824515300000000, 0.025830200000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.175484700000000, 0.175484700000000, 0.974169800000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.798690220000000, 0.798690220000000, 0.371628290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.070038158640493, -0.272362424441965, 0.012239220829097 ] # a* - [ 0.070038158640493, 0.272362424441965, 0.012239220829097 ] # b* - [ -0.000374256035114, -0.000000000000000, 0.113503039925609 ] # c*unit_cell: lattice: - [ 14.269708710000000, 0.000000000000000, 0.047051820000000 ] # a - [ 0.000000000000000, 3.671578420000000, 0.000000000000000 ] # b - [ -1.538726330000000, 0.000000000000000, 8.805263040000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.134749530000000, 0.500000000000000, 0.488710510000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.365250470000000, 0.000000000000000, 0.511289490000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.310150410000000, 0.000000000000000, 0.862107070000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.465820960000000, 0.500000000000000, 0.189064220000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.189849590000000, 0.500000000000000, 0.137892930000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.034179040000000, 0.000000000000000, 0.810935780000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.634749530000000, 0.000000000000000, 0.488710510000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 8 coordinates: [ 0.865250470000000, 0.500000000000000, 0.511289490000000 ] mass: 144.242000 reduced_to: 2 - 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symbol: O # 49 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.370289130000000, 0.166666666666667, 0.712908160000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.370289130000000, 0.500000000000000, 0.712908160000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.370289130000000, 0.833333333333333, 0.712908160000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.324515300000000, 0.166666666666667, 0.025830200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.324515300000000, 0.500000000000000, 0.025830200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.324515300000000, 0.833333333333333, 0.025830200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.175484700000000, 0.000000000000000, 0.974169800000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.175484700000000, 0.333333333333333, 0.974169800000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.175484700000000, 0.666666666666667, 0.974169800000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.298690220000000, 0.166666666666667, 0.371628290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.298690220000000, 0.500000000000000, 0.371628290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.298690220000000, 0.833333333333333, 0.371628290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.974606070000000, 0.166666666666667, 0.344630620000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.974606070000000, 0.500000000000000, 0.344630620000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.974606070000000, 0.833333333333333, 0.344630620000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.525393930000000, 0.000000000000000, 0.655369380000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 68 coordinates: [ 0.525393930000000, 0.333333333333333, 0.655369380000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 69 coordinates: [ 0.525393930000000, 0.666666666666667, 0.655369380000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 70 coordinates: [ 0.701309780000000, 0.166666666666667, 0.628371710000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 71 coordinates: [ 0.701309780000000, 0.500000000000000, 0.628371710000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.701309780000000, 0.833333333333333, 0.628371710000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 73 coordinates: [ 0.629710870000000, 0.166666666666667, 0.287091840000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 74 coordinates: [ 0.629710870000000, 0.500000000000000, 0.287091840000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 75 coordinates: [ 0.629710870000000, 0.833333333333333, 0.287091840000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.870289130000000, 0.000000000000000, 0.712908160000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 80 coordinates: [ 0.870289130000000, 0.333333333333333, 0.712908160000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 81 coordinates: [ 0.870289130000000, 0.666666666666667, 0.712908160000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 82 coordinates: [ 0.824515300000000, 0.000000000000000, 0.025830200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 83 coordinates: [ 0.824515300000000, 0.333333333333333, 0.025830200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.824515300000000, 0.666666666666667, 0.025830200000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 85 coordinates: [ 0.675484700000000, 0.166666666666667, 0.974169800000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 86 coordinates: [ 0.675484700000000, 0.500000000000000, 0.974169800000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 87 coordinates: [ 0.675484700000000, 0.833333333333333, 0.974169800000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 88 coordinates: [ 0.798690220000000, 0.000000000000000, 0.371628290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.798690220000000, 0.333333333333333, 0.371628290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.798690220000000, 0.666666666666667, 0.371628290000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Nd) - [ 3.767598840000000, 0.000000000000000, 0.078238160000000 ] - [ 0.000000000000000, 3.986513720000000, -0.000000000000000 ] - [ 0.026841980000000, -0.000000000000000, 3.956678990000000 ]- # 2 (Nd) - [ 3.767598840000000, 0.000000000000000, 0.078238160000000 ] - [ 0.000000000000000, 3.986513720000000, -0.000000000000000 ] - [ 0.026841980000000, -0.000000000000000, 3.956678990000000 ]- # 3 (Nd) - [ 3.693812730000000, 0.000000000000000, -0.253654010000000 ] - [ 0.000000000000000, 3.854817560000000, 0.000000000000000 ] - [ -0.180686540000000, 0.000000000000000, 4.171792760000000 ]- # 4 (Nd) - [ 3.849135130000000, 0.000000000000000, 0.440573810000000 ] - [ 0.000000000000000, 4.187829290000000, -0.000000000000000 ] - [ 0.413511530000000, -0.000000000000000, 3.958422080000000 ]- # 5 (Nd) - [ 3.693812730000000, 0.000000000000000, -0.253654010000000 ] - [ 0.000000000000000, 3.854817560000000, 0.000000000000000 ] - [ -0.180686540000000, 0.000000000000000, 4.171792760000000 ]- # 6 (Nd) - [ 3.849135130000000, 0.000000000000000, 0.440573810000000 ] - [ 0.000000000000000, 4.187829290000000, -0.000000000000000 ] - [ 0.413511530000000, -0.000000000000000, 3.958422080000000 ]- # 7 (O) - [ -2.488743460000000, -0.000000000000000, 0.325064190000000 ] - [ -0.000000000000000, -2.704401360000000, -0.000000000000000 ] - [ 0.264664350000000, -0.000000000000000, -2.679496960000000 ]- # 8 (O) - [ -2.488743460000000, -0.000000000000000, 0.325064190000000 ] - [ -0.000000000000000, -2.704401360000000, -0.000000000000000 ] - [ 0.264664350000000, -0.000000000000000, -2.679496960000000 ]- # 9 (O) - [ -2.385113240000000, -0.000000000000000, -0.481751010000000 ] - [ -0.000000000000000, -2.611269800000000, 0.000000000000000 ] - [ -0.503524260000000, 0.000000000000000, -2.806950020000000 ]- # 10 (O) - [ -2.421442760000000, -0.000000000000000, -0.029813740000000 ] - [ -0.000000000000000, -2.864258040000000, 0.000000000000000 ] - [ -0.020282110000000, 0.000000000000000, -2.646838880000000 ]- # 11 (O) - [ -2.314722260000000, -0.000000000000000, 0.009665380000000 ] - [ -0.000000000000000, -2.831568850000000, -0.000000000000000 ] - [ 0.080762880000000, -0.000000000000000, -2.647392220000000 ]- # 12 (O) - [ -2.421442760000000, -0.000000000000000, -0.029813740000000 ] - [ -0.000000000000000, -2.864258040000000, 0.000000000000000 ] - 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