# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23022624-d55e-4a8d-85c5-ad9465463499/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 CdSiO3 / Pbcn (60) / materials id 776023](https://mdr.nims.go.jp/datasets/4c7965bb-d9c9-491b-bf8c-318ce0379497) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.680949300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.608656860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.459051340000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.099896590000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.723998090000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.276001910000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.900103410000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.500000000000000, 0.599896590000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.223998090000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.500000000000000, 0.776001910000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.400103410000000, 0.250000000000000 ] mass: 112.411000 - symbol: Si # 9 coordinates: [ 0.206164200000000, 0.416144100000000, 0.904306530000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.206164200000000, 0.583855900000000, 0.404306530000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.293835800000000, 0.916144100000000, 0.904306530000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.293835800000000, 0.083855900000000, 0.404306530000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.706164200000000, 0.916144100000000, 0.595693470000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.706164200000000, 0.083855900000000, 0.095693470000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.793835800000000, 0.583855900000000, 0.095693470000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.793835800000000, 0.416144100000000, 0.595693470000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.125799140000000, 0.910683130000000, 0.903285250000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.125799140000000, 0.089316870000000, 0.403285250000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.130170460000000, 0.733013060000000, 0.430365100000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.130170460000000, 0.266986940000000, 0.930365100000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.152020950000000, 0.502873320000000, 0.153083900000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.152020950000000, 0.497126680000000, 0.653083900000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.347979050000000, 0.997126680000000, 0.653083900000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.347979050000000, 0.002873320000000, 0.153083900000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.369829540000000, 0.766986940000000, 0.930365100000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.369829540000000, 0.233013060000000, 0.430365100000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.374200860000000, 0.410683130000000, 0.903285250000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.374200860000000, 0.589316870000000, 0.403285250000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.625799140000000, 0.589316870000000, 0.096714750000000 ] mass: 15.999400 - 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symbol: O # 40 coordinates: [ 0.874200860000000, 0.089316870000000, 0.096714750000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.103295655106881, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.104072818352262, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183182010521264 ] # c*unit_cell: lattice: - [ 9.680949300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.608656860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.459051340000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.099896590000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.723998090000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.276001910000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.900103410000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.500000000000000, 0.599896590000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.223998090000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.500000000000000, 0.776001910000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.400103410000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.206164200000000, 0.416144100000000, 0.904306530000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.206164200000000, 0.583855900000000, 0.404306530000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.293835800000000, 0.916144100000000, 0.904306530000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.293835800000000, 0.083855900000000, 0.404306530000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.706164200000000, 0.916144100000000, 0.595693470000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.706164200000000, 0.083855900000000, 0.095693470000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.793835800000000, 0.583855900000000, 0.095693470000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.793835800000000, 0.416144100000000, 0.595693470000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.125799140000000, 0.910683130000000, 0.903285250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.125799140000000, 0.089316870000000, 0.403285250000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.130170460000000, 0.733013060000000, 0.430365100000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.130170460000000, 0.266986940000000, 0.930365100000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.152020950000000, 0.502873320000000, 0.153083900000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.152020950000000, 0.497126680000000, 0.653083900000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.347979050000000, 0.997126680000000, 0.653083900000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.347979050000000, 0.002873320000000, 0.153083900000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.369829540000000, 0.766986940000000, 0.930365100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.369829540000000, 0.233013060000000, 0.430365100000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.374200860000000, 0.410683130000000, 0.903285250000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.374200860000000, 0.589316870000000, 0.403285250000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.625799140000000, 0.589316870000000, 0.096714750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.625799140000000, 0.410683130000000, 0.596714750000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.630170460000000, 0.766986940000000, 0.569634900000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.630170460000000, 0.233013060000000, 0.069634900000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.652020950000000, 0.997126680000000, 0.846916100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.652020950000000, 0.002873320000000, 0.346916100000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.847979050000000, 0.497126680000000, 0.846916100000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.847979050000000, 0.502873320000000, 0.346916100000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.869829540000000, 0.733013060000000, 0.069634900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.869829540000000, 0.266986940000000, 0.569634900000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.874200860000000, 0.910683130000000, 0.596714750000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.874200860000000, 0.089316870000000, 0.096714750000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 9.680949300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.608656860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.918102680000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.099896590000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.099896590000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.723998090000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.723998090000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.276001910000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.276001910000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.900103410000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.900103410000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 9 coordinates: [ 0.500000000000000, 0.599896590000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.599896590000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.223998090000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.223998090000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 13 coordinates: [ 0.500000000000000, 0.776001910000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.776001910000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.400103410000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.400103410000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.206164200000000, 0.416144100000000, 0.452153265000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.206164200000000, 0.416144100000000, 0.952153265000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.206164200000000, 0.583855900000000, 0.202153265000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.206164200000000, 0.583855900000000, 0.702153265000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.293835800000000, 0.916144100000000, 0.452153265000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.293835800000000, 0.916144100000000, 0.952153265000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.293835800000000, 0.083855900000000, 0.202153265000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.293835800000000, 0.083855900000000, 0.702153265000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.706164200000000, 0.916144100000000, 0.297846735000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.706164200000000, 0.916144100000000, 0.797846735000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.706164200000000, 0.083855900000000, 0.047846735000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.706164200000000, 0.083855900000000, 0.547846735000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.793835800000000, 0.583855900000000, 0.047846735000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.793835800000000, 0.583855900000000, 0.547846735000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.793835800000000, 0.416144100000000, 0.297846735000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.793835800000000, 0.416144100000000, 0.797846735000000 ] mass: 28.085500 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.125799140000000, 0.910683130000000, 0.451642625000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.125799140000000, 0.910683130000000, 0.951642625000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.125799140000000, 0.089316870000000, 0.201642625000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.125799140000000, 0.089316870000000, 0.701642625000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.130170460000000, 0.733013060000000, 0.215182550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.130170460000000, 0.733013060000000, 0.715182550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.130170460000000, 0.266986940000000, 0.465182550000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.130170460000000, 0.266986940000000, 0.965182550000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.152020950000000, 0.502873320000000, 0.076541950000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.152020950000000, 0.502873320000000, 0.576541950000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.152020950000000, 0.497126680000000, 0.326541950000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.152020950000000, 0.497126680000000, 0.826541950000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.347979050000000, 0.997126680000000, 0.326541950000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.347979050000000, 0.997126680000000, 0.826541950000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.347979050000000, 0.002873320000000, 0.076541950000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.347979050000000, 0.002873320000000, 0.576541950000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.369829540000000, 0.766986940000000, 0.465182550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.369829540000000, 0.766986940000000, 0.965182550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.369829540000000, 0.233013060000000, 0.215182550000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.369829540000000, 0.233013060000000, 0.715182550000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.374200860000000, 0.410683130000000, 0.451642625000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.374200860000000, 0.410683130000000, 0.951642625000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.374200860000000, 0.589316870000000, 0.201642625000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.374200860000000, 0.589316870000000, 0.701642625000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.625799140000000, 0.589316870000000, 0.048357375000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.625799140000000, 0.589316870000000, 0.548357375000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.625799140000000, 0.410683130000000, 0.298357375000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.625799140000000, 0.410683130000000, 0.798357375000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.630170460000000, 0.766986940000000, 0.284817450000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.630170460000000, 0.766986940000000, 0.784817450000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.630170460000000, 0.233013060000000, 0.034817450000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.630170460000000, 0.233013060000000, 0.534817450000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.652020950000000, 0.997126680000000, 0.423458050000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.652020950000000, 0.997126680000000, 0.923458050000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.652020950000000, 0.002873320000000, 0.173458050000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.652020950000000, 0.002873320000000, 0.673458050000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.847979050000000, 0.497126680000000, 0.423458050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.847979050000000, 0.497126680000000, 0.923458050000000 ] mass: 15.999400 reduced_to: 69 - 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