# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f6a907a-1d34-4390-8e9a-c7c5e43c35f2/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 Cd3H2CSeO8 / Pnma (62) / materials id 697981](https://mdr.nims.go.jp/datasets/901f450b-d61c-40ac-bf04-d5f821d32106) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.526299120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.488886760000000, 0.000000000000000 ] # b - 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symbol: Cd # 10 coordinates: [ 0.746381780000000, 0.250000000000000, 0.625304950000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.753618220000000, 0.750000000000000, 0.125304950000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.253618220000000, 0.750000000000000, 0.374695050000000 ] mass: 112.411000 - symbol: H # 13 coordinates: [ 0.361423600000000, 0.492084140000000, 0.904090400000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.861423600000000, 0.007915860000000, 0.595909600000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.638576400000000, 0.992084140000000, 0.095909600000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.138576400000000, 0.507915860000000, 0.404090400000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.638576400000000, 0.507915860000000, 0.095909600000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.138576400000000, 0.992084140000000, 0.404090400000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.361423600000000, 0.007915860000000, 0.904090400000000 ] mass: 1.007940 - 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symbol: Cd # 5 coordinates: [ 0.531938980000000, 0.453782280000000, 0.333754000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.031938980000000, 0.046217720000000, 0.166246000000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.468061020000000, 0.953782280000000, 0.666246000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.968061020000000, 0.546217720000000, 0.833754000000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.246381780000000, 0.250000000000000, 0.874695050000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.746381780000000, 0.250000000000000, 0.625304950000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.753618220000000, 0.750000000000000, 0.125304950000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.253618220000000, 0.750000000000000, 0.374695050000000 ] mass: 112.411000 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.361423600000000, 0.492084140000000, 0.904090400000000 ] mass: 1.007940 reduced_to: 13 - 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symbol: O # 59 coordinates: [ 0.656420900000000, 0.856951650000000, 0.911635950000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.156420900000000, 0.643048350000000, 0.588364050000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 13.052598240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.488886760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.408624120000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.234030510000000, 0.546217720000000, 0.666246000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.734030510000000, 0.546217720000000, 0.666246000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.484030510000000, 0.953782280000000, 0.833754000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.984030510000000, 0.953782280000000, 0.833754000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 5 coordinates: [ 0.265969490000000, 0.046217720000000, 0.333754000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.765969490000000, 0.046217720000000, 0.333754000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.015969490000000, 0.453782280000000, 0.166246000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.515969490000000, 0.453782280000000, 0.166246000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 9 coordinates: [ 0.265969490000000, 0.453782280000000, 0.333754000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.765969490000000, 0.453782280000000, 0.333754000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.015969490000000, 0.046217720000000, 0.166246000000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.515969490000000, 0.046217720000000, 0.166246000000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 13 coordinates: [ 0.234030510000000, 0.953782280000000, 0.666246000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.734030510000000, 0.953782280000000, 0.666246000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.484030510000000, 0.546217720000000, 0.833754000000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.984030510000000, 0.546217720000000, 0.833754000000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 17 coordinates: [ 0.123190890000000, 0.250000000000000, 0.874695050000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.623190890000000, 0.250000000000000, 0.874695050000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.373190890000000, 0.250000000000000, 0.625304950000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.873190890000000, 0.250000000000000, 0.625304950000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 21 coordinates: [ 0.376809110000000, 0.750000000000000, 0.125304950000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.876809110000000, 0.750000000000000, 0.125304950000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.126809110000000, 0.750000000000000, 0.374695050000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.626809110000000, 0.750000000000000, 0.374695050000000 ] mass: 112.411000 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.180711800000000, 0.492084140000000, 0.904090400000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.680711800000000, 0.492084140000000, 0.904090400000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.430711800000000, 0.007915860000000, 0.595909600000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.930711800000000, 0.007915860000000, 0.595909600000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.319288200000000, 0.992084140000000, 0.095909600000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.819288200000000, 0.992084140000000, 0.095909600000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.069288200000000, 0.507915860000000, 0.404090400000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.569288200000000, 0.507915860000000, 0.404090400000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.319288200000000, 0.507915860000000, 0.095909600000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.819288200000000, 0.507915860000000, 0.095909600000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.069288200000000, 0.992084140000000, 0.404090400000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.569288200000000, 0.992084140000000, 0.404090400000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.180711800000000, 0.007915860000000, 0.904090400000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.680711800000000, 0.007915860000000, 0.904090400000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.430711800000000, 0.492084140000000, 0.595909600000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.930711800000000, 0.492084140000000, 0.595909600000000 ] mass: 1.007940 reduced_to: 39 - symbol: C # 41 coordinates: [ 0.310237920000000, 0.750000000000000, 0.853838250000000 ] mass: 12.010700 reduced_to: 41 - 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