# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/629088ee-242a-4783-98f2-e7a5a34c603a/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 Zn(HO)2 / P2_12_12_1 (19) / materials id 697146](https://mdr.nims.go.jp/datasets/7f794016-be04-48a9-8c9e-e91bb42074e7) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.814291760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.125198580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.104503010000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.931694670000000, 0.143760260000000, 0.874537380000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.568305330000000, 0.856239740000000, 0.374537380000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.431694670000000, 0.356239740000000, 0.125462620000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.068305330000000, 0.643760260000000, 0.625462620000000 ] mass: 65.380000 - symbol: H # 5 coordinates: [ 0.631355050000000, 0.850973030000000, 0.708897980000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.868644950000000, 0.149026970000000, 0.208897980000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.131355050000000, 0.649026970000000, 0.291102020000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.368644950000000, 0.350973030000000, 0.791102020000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.806692820000000, 0.431072910000000, 0.379224470000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.693307180000000, 0.568927090000000, 0.879224470000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.306692820000000, 0.068927090000000, 0.620775530000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.193307180000000, 0.931072910000000, 0.120775530000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.876785140000000, 0.611158430000000, 0.413181360000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.623214860000000, 0.388841570000000, 0.913181360000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.376785140000000, 0.888841570000000, 0.586818640000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.123214860000000, 0.111158430000000, 0.086818640000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.805044320000000, 0.817517470000000, 0.778980040000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.694955680000000, 0.182482530000000, 0.278980040000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.305044320000000, 0.682482530000000, 0.221019960000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.194955680000000, 0.317517470000000, 0.721019960000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.207714872685655, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.195114391060336, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.123388195274419 ] # c*unit_cell: lattice: - [ 4.814291760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.125198580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.104503010000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.931694670000000, 0.143760260000000, 0.874537380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.568305330000000, 0.856239740000000, 0.374537380000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.431694670000000, 0.356239740000000, 0.125462620000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.068305330000000, 0.643760260000000, 0.625462620000000 ] mass: 65.380000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.631355050000000, 0.850973030000000, 0.708897980000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.868644950000000, 0.149026970000000, 0.208897980000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.131355050000000, 0.649026970000000, 0.291102020000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.368644950000000, 0.350973030000000, 0.791102020000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.806692820000000, 0.431072910000000, 0.379224470000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.693307180000000, 0.568927090000000, 0.879224470000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.306692820000000, 0.068927090000000, 0.620775530000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.193307180000000, 0.931072910000000, 0.120775530000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.876785140000000, 0.611158430000000, 0.413181360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.623214860000000, 0.388841570000000, 0.913181360000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.376785140000000, 0.888841570000000, 0.586818640000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.123214860000000, 0.111158430000000, 0.086818640000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.805044320000000, 0.817517470000000, 0.778980040000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.694955680000000, 0.182482530000000, 0.278980040000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.305044320000000, 0.682482530000000, 0.221019960000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.194955680000000, 0.317517470000000, 0.721019960000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.628583519999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.250397160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.104503010000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.465847335000000, 0.071880130000000, 0.874537380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.965847335000000, 0.071880130000000, 0.874537380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.465847335000000, 0.571880130000000, 0.874537380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.965847335000000, 0.571880130000000, 0.874537380000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.284152665000000, 0.428119870000000, 0.374537380000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.784152665000000, 0.428119870000000, 0.374537380000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.284152665000000, 0.928119870000000, 0.374537380000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.784152665000000, 0.928119870000000, 0.374537380000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.215847335000000, 0.178119870000000, 0.125462620000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.715847335000000, 0.178119870000000, 0.125462620000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.215847335000000, 0.678119870000000, 0.125462620000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.715847335000000, 0.678119870000000, 0.125462620000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.034152665000000, 0.321880130000000, 0.625462620000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.534152665000000, 0.321880130000000, 0.625462620000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.034152665000000, 0.821880130000000, 0.625462620000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.534152665000000, 0.821880130000000, 0.625462620000000 ] mass: 65.380000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.315677525000000, 0.425486515000000, 0.708897980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.815677525000000, 0.425486515000000, 0.708897980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.315677525000000, 0.925486515000000, 0.708897980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.815677525000000, 0.925486515000000, 0.708897980000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.434322475000000, 0.074513485000000, 0.208897980000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.934322475000000, 0.074513485000000, 0.208897980000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.434322475000000, 0.574513485000000, 0.208897980000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.934322475000000, 0.574513485000000, 0.208897980000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.065677525000000, 0.324513485000000, 0.291102020000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.565677525000000, 0.324513485000000, 0.291102020000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.065677525000000, 0.824513485000000, 0.291102020000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.565677525000000, 0.824513485000000, 0.291102020000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.184322475000000, 0.175486515000000, 0.791102020000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.684322475000000, 0.175486515000000, 0.791102020000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.184322475000000, 0.675486515000000, 0.791102020000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.684322475000000, 0.675486515000000, 0.791102020000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.403346410000000, 0.215536455000000, 0.379224470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.903346410000000, 0.215536455000000, 0.379224470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.403346410000000, 0.715536455000000, 0.379224470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.903346410000000, 0.715536455000000, 0.379224470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.346653590000000, 0.284463545000000, 0.879224470000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.846653590000000, 0.284463545000000, 0.879224470000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.346653590000000, 0.784463545000000, 0.879224470000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.846653590000000, 0.784463545000000, 0.879224470000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.153346410000000, 0.034463545000000, 0.620775530000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.653346410000000, 0.034463545000000, 0.620775530000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.153346410000000, 0.534463545000000, 0.620775530000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.653346410000000, 0.534463545000000, 0.620775530000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.096653590000000, 0.465536455000000, 0.120775530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.596653590000000, 0.465536455000000, 0.120775530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.096653590000000, 0.965536455000000, 0.120775530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.596653590000000, 0.965536455000000, 0.120775530000000 ] mass: 1.007940 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.438392570000000, 0.305579215000000, 0.413181360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.938392570000000, 0.305579215000000, 0.413181360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.438392570000000, 0.805579215000000, 0.413181360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.938392570000000, 0.805579215000000, 0.413181360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.311607430000000, 0.194420785000000, 0.913181360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.811607430000000, 0.194420785000000, 0.913181360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.311607430000000, 0.694420785000000, 0.913181360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.811607430000000, 0.694420785000000, 0.913181360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.188392570000000, 0.444420785000000, 0.586818640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.688392570000000, 0.444420785000000, 0.586818640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.188392570000000, 0.944420785000000, 0.586818640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.688392570000000, 0.944420785000000, 0.586818640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.061607430000000, 0.055579215000000, 0.086818640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.561607430000000, 0.055579215000000, 0.086818640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.061607430000000, 0.555579215000000, 0.086818640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.561607430000000, 0.555579215000000, 0.086818640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.402522160000000, 0.408758735000000, 0.778980040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.902522160000000, 0.408758735000000, 0.778980040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.402522160000000, 0.908758735000000, 0.778980040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.902522160000000, 0.908758735000000, 0.778980040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.347477840000000, 0.091241265000000, 0.278980040000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.847477840000000, 0.091241265000000, 0.278980040000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.347477840000000, 0.591241265000000, 0.278980040000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.847477840000000, 0.591241265000000, 0.278980040000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.152522160000000, 0.341241265000000, 0.221019960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.652522160000000, 0.341241265000000, 0.221019960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.152522160000000, 0.841241265000000, 0.221019960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.652522160000000, 0.841241265000000, 0.221019960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.097477840000000, 0.158758735000000, 0.721019960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.597477840000000, 0.158758735000000, 0.721019960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.097477840000000, 0.658758735000000, 0.721019960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.597477840000000, 0.658758735000000, 0.721019960000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Zn) - [ 1.909183240000000, -0.056948340000000, 0.056865640000000 ] - [ 0.109301100000000, 1.902312580000000, 0.118232160000000 ] - [ 0.013566460000000, 0.157424170000000, 1.932623280000000 ]- # 2 (Zn) - [ 1.909183240000000, -0.056948340000000, -0.056865640000000 ] - [ 0.109301100000000, 1.902312580000000, -0.118232160000000 ] - [ -0.013566460000000, -0.157424170000000, 1.932623280000000 ]- # 3 (Zn) - [ 1.909183240000000, 0.056948340000000, -0.056865640000000 ] - [ -0.109301100000000, 1.902312580000000, 0.118232160000000 ] - [ -0.013566460000000, 0.157424170000000, 1.932623280000000 ]- # 4 (Zn) - [ 1.909183240000000, 0.056948340000000, 0.056865640000000 ] - [ -0.109301100000000, 1.902312580000000, -0.118232160000000 ] - [ 0.013566460000000, -0.157424170000000, 1.932623280000000 ]- # 5 (H) - [ 1.159029330000000, -0.229351290000000, 0.719870440000000 ] - [ -0.089694360000000, 0.191558100000000, -0.071648940000000 ] - [ 0.642513350000000, -0.144665580000000, 0.671170230000000 ]- # 6 (H) - [ 1.159029330000000, -0.229351290000000, -0.719870440000000 ] - [ -0.089694360000000, 0.191558100000000, 0.071648940000000 ] - [ -0.642513350000000, 0.144665580000000, 0.671170230000000 ]- # 7 (H) - [ 1.159029330000000, 0.229351290000000, -0.719870440000000 ] - [ 0.089694360000000, 0.191558100000000, -0.071648940000000 ] - [ -0.642513350000000, -0.144665580000000, 0.671170230000000 ]- # 8 (H) - [ 1.159029330000000, 0.229351290000000, 0.719870440000000 ] - [ 0.089694360000000, 0.191558100000000, 0.071648940000000 ] - [ 0.642513350000000, 0.144665580000000, 0.671170230000000 ]- # 9 (H) - [ 0.346222010000000, 0.421688170000000, 0.185527320000000 ] - [ 0.409833660000000, 1.230341240000000, 0.506564660000000 ] - [ 0.205753750000000, 0.595429670000000, 0.448970110000000 ]- # 10 (H) - [ 0.346222010000000, 0.421688170000000, -0.185527320000000 ] - [ 0.409833660000000, 1.230341240000000, -0.506564660000000 ] - [ -0.205753750000000, -0.595429670000000, 0.448970110000000 ]- # 11 (H) - [ 0.346222010000000, -0.421688170000000, -0.185527320000000 ] - [ -0.409833660000000, 1.230341240000000, 0.506564660000000 ] - [ -0.205753750000000, 0.595429670000000, 0.448970110000000 ]- # 12 (H) - [ 0.346222010000000, -0.421688170000000, 0.185527320000000 ] - [ -0.409833660000000, 1.230341240000000, -0.506564660000000 ] - [ 0.205753750000000, -0.595429670000000, 0.448970110000000 ]- # 13 (O) - [ -1.733567050000000, -0.060705730000000, -0.029235900000000 ] - [ -0.059418490000000, -1.575699590000000, -0.205451520000000 ] - [ -0.133823760000000, -0.256972570000000, -1.569832010000000 ]- # 14 (O) - [ -1.733567050000000, -0.060705730000000, 0.029235900000000 ] - [ -0.059418490000000, -1.575699590000000, 0.205451520000000 ] - [ 0.133823760000000, 0.256972570000000, -1.569832010000000 ]- # 15 (O) - [ -1.733567050000000, 0.060705730000000, 0.029235900000000 ] - [ 0.059418490000000, -1.575699590000000, -0.205451520000000 ] - [ 0.133823760000000, -0.256972570000000, -1.569832010000000 ]- # 16 (O) - [ -1.733567050000000, 0.060705730000000, -0.029235900000000 ] - [ 0.059418490000000, -1.575699590000000, 0.205451520000000 ] - 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