# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c5b281e-4d59-4d59-9b06-e43a95934e53/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 LaHO / P4/nmm (129) / materials id 28255](https://mdr.nims.go.jp/datasets/e2b3d359-d4e6-4481-b5cb-759bd66584aa) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.994040190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.994040190000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.236052860000000, 0.000000000000000, 0.741049200000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.763947140000000, 0.000000000000000, 0.741049200000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.736052860000000, 0.741049200000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.236052860000000, 0.258950800000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.763947140000000, 0.258950800000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.263947140000000, 0.500000000000000, 0.258950800000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.736052860000000, 0.500000000000000, 0.258950800000000 ] mass: 15.999400 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.230908160000000, 0.242841750000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.269091840000000, 0.000000000000000, 0.242841750000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.730908160000000, 0.000000000000000, 0.242841750000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.769091840000000, 0.242841750000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.269091840000000, 0.757158250000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.730908160000000, 0.757158250000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.230908160000000, 0.500000000000000, 0.757158250000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.769091840000000, 0.500000000000000, 0.757158250000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.125093191456672, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.125093191456672, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176938624411119 ] # c*unit_cell: lattice: - [ 7.994040190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.994040190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.651677260000000 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 1 - 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symbol: O # 11 coordinates: [ 0.763947140000000, 0.000000000000000, 0.741049200000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.736052860000000, 0.741049200000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.236052860000000, 0.258950800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.763947140000000, 0.258950800000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.263947140000000, 0.500000000000000, 0.258950800000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.736052860000000, 0.500000000000000, 0.258950800000000 ] mass: 15.999400 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.230908160000000, 0.242841750000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.269091840000000, 0.000000000000000, 0.242841750000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.730908160000000, 0.000000000000000, 0.242841750000000 ] mass: 1.007940 reduced_to: 19 - 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symbol: La # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.471236300000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.971236300000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.028763700000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.528763700000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.263947140000000, 0.370524600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.263947140000000, 0.870524600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.236052860000000, 0.000000000000000, 0.370524600000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.236052860000000, 0.000000000000000, 0.870524600000000 ] mass: 15.999400 reduced_to: 19 - 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symbol: O # 30 coordinates: [ 0.263947140000000, 0.500000000000000, 0.629475400000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.736052860000000, 0.500000000000000, 0.129475400000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.736052860000000, 0.500000000000000, 0.629475400000000 ] mass: 15.999400 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.500000000000000, 0.230908160000000, 0.121420875000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.230908160000000, 0.621420875000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.269091840000000, 0.000000000000000, 0.121420875000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.269091840000000, 0.000000000000000, 0.621420875000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.730908160000000, 0.000000000000000, 0.121420875000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.730908160000000, 0.000000000000000, 0.621420875000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.500000000000000, 0.769091840000000, 0.121420875000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.769091840000000, 0.621420875000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.000000000000000, 0.269091840000000, 0.378579125000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.000000000000000, 0.269091840000000, 0.878579125000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.000000000000000, 0.730908160000000, 0.378579125000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.000000000000000, 0.730908160000000, 0.878579125000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.230908160000000, 0.500000000000000, 0.378579125000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.230908160000000, 0.500000000000000, 0.878579125000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.769091840000000, 0.500000000000000, 0.378579125000000 ] mass: 1.007940 reduced_to: 47 - 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