# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c9218793-e7d0-4441-ba37-9d82c50aea4c/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 HfZrO4 / I4_1/a (88) / materials id 754964](https://mdr.nims.go.jp/datasets/dbe6795f-7492-44f6-93e6-be8fe893017b) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 84 coordinates: [ 0.625793835000000, 0.624033750000000, 0.851196840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.375793835000000, 0.124033750000000, 0.898803160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.875793835000000, 0.124033750000000, 0.898803160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.375793835000000, 0.624033750000000, 0.898803160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.875793835000000, 0.624033750000000, 0.898803160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.375966250000000, 0.375793835000000, 0.101196840000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.875966250000000, 0.375793835000000, 0.101196840000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.375966250000000, 0.875793835000000, 0.101196840000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.875966250000000, 0.875793835000000, 0.101196840000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.375966250000000, 0.125793835000000, 0.148803160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.875966250000000, 0.125793835000000, 0.148803160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.375966250000000, 0.625793835000000, 0.148803160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.875966250000000, 0.625793835000000, 0.148803160000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Hf) - [ 5.614770860000000, -0.032994800000000, 0.000000000000000 ] - [ 0.032994800000000, 5.614770860000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.853920420000000 ]- # 2 (Hf) - [ 5.614770860000000, -0.032994800000000, 0.000000000000000 ] - [ 0.032994800000000, 5.614770860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.853920420000000 ]- # 3 (Zr) - [ 5.650573180000000, 0.032474530000000, 0.000000000000000 ] - [ -0.032474530000000, 5.650573180000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.003867370000000 ]- # 4 (Zr) - [ 5.650573180000000, 0.032474530000000, 0.000000000000000 ] - [ -0.032474530000000, 5.650573180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.003867370000000 ]- # 5 (O) - [ -2.816221930000000, -0.683512190000000, 0.004917080000000 ] - [ -0.683772320000000, -2.816450090000000, -0.046318330000000 ] - [ -0.032993080000000, -0.037416540000000, -2.464446950000000 ]- # 6 (O) - [ -2.816221930000000, -0.683512190000000, -0.004917080000000 ] - [ -0.683772320000000, -2.816450090000000, 0.046318330000000 ] - [ 0.032993080000000, 0.037416540000000, -2.464446950000000 ]- # 7 (O) - [ -2.816450090000000, 0.683772320000000, 0.046318330000000 ] - [ 0.683512190000000, -2.816221930000000, 0.004917080000000 ] - [ 0.037416540000000, -0.032993080000000, -2.464446950000000 ]- # 8 (O) - [ -2.816450090000000, 0.683772320000000, -0.046318330000000 ] - [ 0.683512190000000, -2.816221930000000, -0.004917080000000 ] - [ -0.037416540000000, 0.032993080000000, -2.464446950000000 ]- # 9 (O) - [ -2.816450090000000, 0.683772320000000, -0.046318330000000 ] - [ 0.683512190000000, -2.816221930000000, -0.004917080000000 ] - [ -0.037416540000000, 0.032993080000000, -2.464446950000000 ]- # 10 (O) - [ -2.816450090000000, 0.683772320000000, 0.046318330000000 ] - [ 0.683512190000000, -2.816221930000000, 0.004917080000000 ] - [ 0.037416540000000, -0.032993080000000, -2.464446950000000 ]- # 11 (O) - [ -2.816221930000000, -0.683512190000000, 0.004917080000000 ] - [ -0.683772320000000, -2.816450090000000, -0.046318330000000 ] - [ -0.032993080000000, -0.037416540000000, -2.464446950000000 ]- # 12 (O) - [ -2.816221930000000, -0.683512190000000, -0.004917080000000 ] - [ -0.683772320000000, -2.816450090000000, 0.046318330000000 ] - [ 0.032993080000000, 0.037416540000000, -2.464446950000000 ]dielectric_constant: - [ 5.546697600000000, 0.000001560000000, 0.000000000000000 ] - [ -0.000001560000000, 5.546697600000000, 0.000000000000000 ] - 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