# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/83d63960-acf9-47fd-9c37-c648c07b2d9f/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 Hg2P3Cl / C2/c (15) / materials id 28875](https://mdr.nims.go.jp/datasets/a6fbbe38-6efe-473e-97b5-1be4a06388a7) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Hg # 66 coordinates: [ 0.863760035000000, 0.863570180000000, 0.335048660000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.363760035000000, 0.863570180000000, 0.835048660000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.863760035000000, 0.863570180000000, 0.835048660000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.136239965000000, 0.863570180000000, 0.414951340000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.636239965000000, 0.863570180000000, 0.414951340000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 71 coordinates: [ 0.136239965000000, 0.863570180000000, 0.914951340000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 72 coordinates: [ 0.636239965000000, 0.863570180000000, 0.914951340000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 73 coordinates: [ 0.363760035000000, 0.136429820000000, 0.085048660000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.863760035000000, 0.136429820000000, 0.085048660000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.363760035000000, 0.136429820000000, 0.585048660000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.863760035000000, 0.136429820000000, 0.585048660000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.136239965000000, 0.136429820000000, 0.164951340000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 78 coordinates: [ 0.636239965000000, 0.136429820000000, 0.164951340000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 79 coordinates: [ 0.136239965000000, 0.136429820000000, 0.664951340000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 80 coordinates: [ 0.636239965000000, 0.136429820000000, 0.664951340000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 81 coordinates: [ 0.113760035000000, 0.363570180000000, 0.335048660000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 82 coordinates: [ 0.613760035000000, 0.363570180000000, 0.335048660000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 83 coordinates: [ 0.113760035000000, 0.363570180000000, 0.835048660000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 84 coordinates: [ 0.613760035000000, 0.363570180000000, 0.835048660000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 85 coordinates: [ 0.386239965000000, 0.363570180000000, 0.414951340000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 86 coordinates: [ 0.886239965000000, 0.363570180000000, 0.414951340000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 87 coordinates: [ 0.386239965000000, 0.363570180000000, 0.914951340000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 88 coordinates: [ 0.886239965000000, 0.363570180000000, 0.914951340000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 89 coordinates: [ 0.113760035000000, 0.636429820000000, 0.085048660000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 90 coordinates: [ 0.613760035000000, 0.636429820000000, 0.085048660000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 91 coordinates: [ 0.113760035000000, 0.636429820000000, 0.585048660000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 92 coordinates: [ 0.613760035000000, 0.636429820000000, 0.585048660000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 93 coordinates: [ 0.386239965000000, 0.636429820000000, 0.164951340000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 94 coordinates: [ 0.886239965000000, 0.636429820000000, 0.164951340000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 95 coordinates: [ 0.386239965000000, 0.636429820000000, 0.664951340000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 96 coordinates: [ 0.886239965000000, 0.636429820000000, 0.664951340000000 ] mass: 200.590000 reduced_to: 77born_effective_charge:- # 1 (P) - [ -0.500785840000000, 0.310263720000000, -0.171698950000000 ] - [ 0.008769610000000, -0.599670680000000, -0.244982940000000 ] - [ -0.503578480000000, 0.315638850000000, -1.105222470000000 ]- # 2 (P) - [ -0.500785840000000, -0.310263720000000, -0.171698950000000 ] - [ -0.008769610000000, -0.599670680000000, 0.244982940000000 ] - [ -0.503578480000000, -0.315638850000000, -1.105222470000000 ]- # 3 (P) - [ -0.500785840000000, 0.310263720000000, -0.171698950000000 ] - [ 0.008769610000000, -0.599670680000000, -0.244982940000000 ] - [ -0.503578480000000, 0.315638850000000, -1.105222470000000 ]- # 4 (P) - [ -0.615860870000000, -0.000000000000000, 0.497587900000000 ] - [ -0.000000000000000, -0.208161340000000, 0.000000000000000 ] - [ 0.776662890000000, 0.000000000000000, -0.142388460000000 ]- # 5 (P) - [ -0.615860870000000, -0.000000000000000, 0.497587900000000 ] - [ -0.000000000000000, -0.208161340000000, 0.000000000000000 ] - [ 0.776662890000000, 0.000000000000000, -0.142388460000000 ]- # 6 (P) - [ -0.500785840000000, -0.310263720000000, -0.171698950000000 ] - [ -0.008769610000000, -0.599670680000000, 0.244982940000000 ] - [ -0.503578480000000, -0.315638850000000, -1.105222470000000 ]- # 7 (Cl) - [ -2.684968040000000, -0.000000000000000, -0.315035340000000 ] - [ -0.000000000000000, -2.546165190000000, -0.000000000000000 ] - [ -0.042495440000000, -0.000000000000000, -1.797784910000000 ]- # 8 (Cl) - [ -2.684968040000000, -0.000000000000000, -0.315035340000000 ] - [ -0.000000000000000, -2.546165190000000, -0.000000000000000 ] - [ -0.042495440000000, -0.000000000000000, -1.797784910000000 ]- # 9 (Hg) - [ 2.151200300000000, 0.288997720000000, 0.080422670000000 ] - [ 0.263273670000000, 1.976833940000000, 0.030260610000000 ] - [ 0.136494750000000, -0.066490360000000, 2.075309150000000 ]- # 10 (Hg) - [ 2.151200300000000, -0.288997720000000, 0.080422670000000 ] - [ -0.263273670000000, 1.976833940000000, -0.030260610000000 ] - [ 0.136494750000000, 0.066490360000000, 2.075309150000000 ]- # 11 (Hg) - [ 2.151200300000000, -0.288997720000000, 0.080422670000000 ] - [ -0.263273670000000, 1.976833940000000, -0.030260610000000 ] - [ 0.136494750000000, 0.066490360000000, 2.075309150000000 ]- # 12 (Hg) - [ 2.151200300000000, 0.288997720000000, 0.080422670000000 ] - [ 0.263273670000000, 1.976833940000000, 0.030260610000000 ] - [ 0.136494750000000, -0.066490360000000, 2.075309150000000 ]dielectric_constant: - [ 11.839359200000001, 0.000000000000000, -0.439096690000000 ] - [ 0.000000000000000, 11.340335220000000, 0.000000000000000 ] - 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