# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff62abdb-af32-4fcd-9310-c05cf4fb7df4/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 Zn2SiH2O5 / Imm2 (44) / materials id 643814](https://mdr.nims.go.jp/datasets/299dd18f-7d5b-430d-9063-04cd2409e73e) ## 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: "Imm2" number: 44 Hall_symbol: "I 2 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.213448035000000, 5.384282660000000, 2.531377735000000 ] # a - [ 4.213448035000000, -5.384282660000000, 2.531377735000000 ] # b - [ 4.213448035000000, 5.384282660000000, -2.531377735000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.158033840000000, 0.201833040000000, 0.365120440000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.836712600000000, 0.792913400000000, 0.634879560000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.158033840000000, 0.792913400000000, 0.956200800000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.836712600000000, 0.201833040000000, 0.043799200000000 ] mass: 65.380000 - symbol: Si # 5 coordinates: [ 0.636448730000000, 0.490403350000000, 0.146045380000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.344357970000000, 0.490403350000000, 0.853954620000000 ] mass: 28.085500 - symbol: H # 7 coordinates: [ 0.819206240000000, 0.200597250000000, 0.381391010000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.819206240000000, 0.437815230000000, 0.618608990000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.347130310000000, 0.757096150000000, 0.409965840000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.347130310000000, 0.937164470000000, 0.590034160000000 ] mass: 1.007940 - symbol: O # 11 coordinates: [ 0.570037540000000, 0.525535010000000, 0.367303330000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.158231680000000, 0.202734210000000, 0.632696670000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.570037540000000, 0.202734210000000, 0.044502530000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.158231680000000, 0.525535010000000, 0.955497470000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.973396440000000, 0.810276100000000, 0.163120340000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.647155760000000, 0.810276100000000, 0.836879660000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.971622120000000, 0.280327090000000, 0.308704970000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.971622120000000, 0.662917150000000, 0.691295030000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.398455620000000, 0.398455620000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.471936810000000, 0.971936810000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.092862881013754, 0.197520896659068 ] # a* - [ 0.118667655527405, 0.000000000000000, 0.197520896659068 ] # b* - [ 0.118667655527405, 0.092862881013754, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.426896070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.768565320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.062755470000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.204459820000000, 0.160660620000000, 0.997373220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.795540180000000, 0.839339380000000, 0.997373220000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.795540180000000, 0.160660620000000, 0.997373220000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.204459820000000, 0.839339380000000, 0.997373220000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.704459820000000, 0.660660620000000, 0.497373220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.295540180000000, 0.339339380000000, 0.497373220000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.295540180000000, 0.660660620000000, 0.497373220000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 8 coordinates: [ 0.704459820000000, 0.339339380000000, 0.497373220000000 ] mass: 65.380000 reduced_to: 4 - symbol: Si # 9 coordinates: [ 0.500000000000000, 0.646045380000000, 0.990403350000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.353954620000000, 0.990403350000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.146045380000000, 0.490403350000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.853954620000000, 0.490403350000000 ] mass: 28.085500 reduced_to: 10 - 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symbol: O # 31 coordinates: [ 0.161400400000000, 0.205902930000000, 0.364134610000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 32 coordinates: [ 0.838599600000000, 0.794097070000000, 0.364134610000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 33 coordinates: [ 0.838599600000000, 0.205902930000000, 0.364134610000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 34 coordinates: [ 0.161400400000000, 0.794097070000000, 0.364134610000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.163120340000000, 0.810276100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.836879660000000, 0.810276100000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 37 coordinates: [ 0.808704970000000, 0.500000000000000, 0.471622120000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 38 coordinates: [ 0.191295030000000, 0.500000000000000, 0.471622120000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.898455620000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.971936810000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 8.426896070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.768565320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.125510940000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.204459820000000, 0.160660620000000, 0.498686610000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.204459820000000, 0.160660620000000, 0.998686610000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.795540180000000, 0.839339380000000, 0.498686610000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.795540180000000, 0.839339380000000, 0.998686610000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 5 coordinates: [ 0.795540180000000, 0.160660620000000, 0.498686610000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.795540180000000, 0.160660620000000, 0.998686610000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.204459820000000, 0.839339380000000, 0.498686610000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.204459820000000, 0.839339380000000, 0.998686610000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.704459820000000, 0.660660620000000, 0.248686610000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.704459820000000, 0.660660620000000, 0.748686610000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.295540180000000, 0.339339380000000, 0.248686610000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.295540180000000, 0.339339380000000, 0.748686610000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 13 coordinates: [ 0.295540180000000, 0.660660620000000, 0.248686610000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.295540180000000, 0.660660620000000, 0.748686610000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 15 coordinates: [ 0.704459820000000, 0.339339380000000, 0.248686610000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.704459820000000, 0.339339380000000, 0.748686610000000 ] mass: 65.380000 reduced_to: 7 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.646045380000000, 0.495201675000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.646045380000000, 0.995201675000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.353954620000000, 0.495201675000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.353954620000000, 0.995201675000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.146045380000000, 0.245201675000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.146045380000000, 0.745201675000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.853954620000000, 0.245201675000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.853954620000000, 0.745201675000000 ] mass: 28.085500 reduced_to: 19 - 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