# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42a5f9f9-4ded-48c8-8165-b74ef4c4bc43/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 Hg4Sb2I3 / Pa-3 (205) / materials id 29043](https://mdr.nims.go.jp/datasets/96b5a057-6c45-4793-ad60-786cdaa07247) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.552135529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.552135529999999, 0.000000000000000 ] # b - 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symbol: Sb # 10 coordinates: [ 0.440758150000000, 0.559241850000000, 0.059241850000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.059241850000000, 0.440758150000000, 0.559241850000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.940758150000000, 0.940758150000000, 0.940758150000000 ] mass: 121.760000 - symbol: Sb # 13 coordinates: [ 0.440758150000000, 0.940758150000000, 0.559241850000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.559241850000000, 0.440758150000000, 0.940758150000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.940758150000000, 0.559241850000000, 0.440758150000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.059241850000000, 0.059241850000000, 0.059241850000000 ] mass: 121.760000 - symbol: I # 17 coordinates: [ 0.230549590000000, 0.184047720000000, 0.567684450000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.567684450000000, 0.230549590000000, 0.184047720000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.184047720000000, 0.567684450000000, 0.230549590000000 ] mass: 126.904470 - 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symbol: I # 40 coordinates: [ 0.730549590000000, 0.184047720000000, 0.932315550000000 ] mass: 126.904470 - symbol: Hg # 41 coordinates: [ 0.028742760000000, 0.007496720000000, 0.250231060000000 ] mass: 200.590000 - symbol: Hg # 42 coordinates: [ 0.250231060000000, 0.028742760000000, 0.007496720000000 ] mass: 200.590000 - symbol: Hg # 43 coordinates: [ 0.007496720000000, 0.250231060000000, 0.028742760000000 ] mass: 200.590000 - symbol: Hg # 44 coordinates: [ 0.492503280000000, 0.749768940000000, 0.528742760000000 ] mass: 200.590000 - symbol: Hg # 45 coordinates: [ 0.750231060000000, 0.471257240000000, 0.992503280000000 ] mass: 200.590000 - symbol: Hg # 46 coordinates: [ 0.992503280000000, 0.750231060000000, 0.471257240000000 ] mass: 200.590000 - symbol: Hg # 47 coordinates: [ 0.249768940000000, 0.971257240000000, 0.507496720000000 ] mass: 200.590000 - symbol: Hg # 48 coordinates: [ 0.749768940000000, 0.528742760000000, 0.492503280000000 ] mass: 200.590000 - symbol: Hg # 49 coordinates: [ 0.507496720000000, 0.249768940000000, 0.971257240000000 ] mass: 200.590000 - symbol: Hg # 50 coordinates: [ 0.528742760000000, 0.492503280000000, 0.749768940000000 ] mass: 200.590000 - symbol: Hg # 51 coordinates: [ 0.971257240000000, 0.507496720000000, 0.249768940000000 ] mass: 200.590000 - symbol: Hg # 52 coordinates: [ 0.471257240000000, 0.992503280000000, 0.750231060000000 ] mass: 200.590000 - symbol: Hg # 53 coordinates: [ 0.971257240000000, 0.992503280000000, 0.749768940000000 ] mass: 200.590000 - symbol: Hg # 54 coordinates: [ 0.749768940000000, 0.971257240000000, 0.992503280000000 ] mass: 200.590000 - symbol: Hg # 55 coordinates: [ 0.992503280000000, 0.749768940000000, 0.971257240000000 ] mass: 200.590000 - symbol: Hg # 56 coordinates: [ 0.507496720000000, 0.250231060000000, 0.471257240000000 ] mass: 200.590000 - symbol: Hg # 57 coordinates: [ 0.249768940000000, 0.528742760000000, 0.007496720000000 ] mass: 200.590000 - symbol: Hg # 58 coordinates: [ 0.007496720000000, 0.249768940000000, 0.528742760000000 ] mass: 200.590000 - symbol: Hg # 59 coordinates: [ 0.750231060000000, 0.028742760000000, 0.492503280000000 ] mass: 200.590000 - symbol: Hg # 60 coordinates: [ 0.250231060000000, 0.471257240000000, 0.507496720000000 ] mass: 200.590000 - symbol: Hg # 61 coordinates: [ 0.492503280000000, 0.750231060000000, 0.028742760000000 ] mass: 200.590000 - symbol: Hg # 62 coordinates: [ 0.471257240000000, 0.507496720000000, 0.250231060000000 ] mass: 200.590000 - symbol: Hg # 63 coordinates: [ 0.028742760000000, 0.492503280000000, 0.750231060000000 ] mass: 200.590000 - symbol: Hg # 64 coordinates: [ 0.528742760000000, 0.007496720000000, 0.249768940000000 ] mass: 200.590000 - symbol: Hg # 65 coordinates: [ 0.777896540000000, 0.222103460000000, 0.722103460000000 ] mass: 200.590000 - symbol: Hg # 66 coordinates: [ 0.722103460000000, 0.777896540000000, 0.222103460000000 ] mass: 200.590000 - symbol: Hg # 67 coordinates: [ 0.222103460000000, 0.722103460000000, 0.777896540000000 ] mass: 200.590000 - symbol: Hg # 68 coordinates: [ 0.277896540000000, 0.277896540000000, 0.277896540000000 ] mass: 200.590000 - symbol: Hg # 69 coordinates: [ 0.222103460000000, 0.777896540000000, 0.277896540000000 ] mass: 200.590000 - 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symbol: I # 39 coordinates: [ 0.230549590000000, 0.315952280000000, 0.067684450000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.730549590000000, 0.184047720000000, 0.932315550000000 ] mass: 126.904470 reduced_to: 40 - symbol: Hg # 41 coordinates: [ 0.028742760000000, 0.007496720000000, 0.250231060000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.250231060000000, 0.028742760000000, 0.007496720000000 ] mass: 200.590000 reduced_to: 42 - symbol: Hg # 43 coordinates: [ 0.007496720000000, 0.250231060000000, 0.028742760000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 44 coordinates: [ 0.492503280000000, 0.749768940000000, 0.528742760000000 ] mass: 200.590000 reduced_to: 44 - symbol: Hg # 45 coordinates: [ 0.750231060000000, 0.471257240000000, 0.992503280000000 ] mass: 200.590000 reduced_to: 45 - symbol: Hg # 46 coordinates: [ 0.992503280000000, 0.750231060000000, 0.471257240000000 ] mass: 200.590000 reduced_to: 46 - symbol: Hg # 47 coordinates: [ 0.249768940000000, 0.971257240000000, 0.507496720000000 ] mass: 200.590000 reduced_to: 47 - symbol: Hg # 48 coordinates: [ 0.749768940000000, 0.528742760000000, 0.492503280000000 ] mass: 200.590000 reduced_to: 48 - symbol: Hg # 49 coordinates: [ 0.507496720000000, 0.249768940000000, 0.971257240000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.528742760000000, 0.492503280000000, 0.749768940000000 ] mass: 200.590000 reduced_to: 50 - symbol: Hg # 51 coordinates: [ 0.971257240000000, 0.507496720000000, 0.249768940000000 ] mass: 200.590000 reduced_to: 51 - symbol: Hg # 52 coordinates: [ 0.471257240000000, 0.992503280000000, 0.750231060000000 ] mass: 200.590000 reduced_to: 52 - symbol: Hg # 53 coordinates: [ 0.971257240000000, 0.992503280000000, 0.749768940000000 ] mass: 200.590000 reduced_to: 53 - symbol: Hg # 54 coordinates: [ 0.749768940000000, 0.971257240000000, 0.992503280000000 ] mass: 200.590000 reduced_to: 54 - symbol: Hg # 55 coordinates: [ 0.992503280000000, 0.749768940000000, 0.971257240000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 56 coordinates: [ 0.507496720000000, 0.250231060000000, 0.471257240000000 ] mass: 200.590000 reduced_to: 56 - symbol: Hg # 57 coordinates: [ 0.249768940000000, 0.528742760000000, 0.007496720000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 58 coordinates: [ 0.007496720000000, 0.249768940000000, 0.528742760000000 ] mass: 200.590000 reduced_to: 58 - symbol: Hg # 59 coordinates: [ 0.750231060000000, 0.028742760000000, 0.492503280000000 ] mass: 200.590000 reduced_to: 59 - symbol: Hg # 60 coordinates: [ 0.250231060000000, 0.471257240000000, 0.507496720000000 ] mass: 200.590000 reduced_to: 60 - symbol: Hg # 61 coordinates: [ 0.492503280000000, 0.750231060000000, 0.028742760000000 ] mass: 200.590000 reduced_to: 61 - symbol: Hg # 62 coordinates: [ 0.471257240000000, 0.507496720000000, 0.250231060000000 ] mass: 200.590000 reduced_to: 62 - symbol: Hg # 63 coordinates: [ 0.028742760000000, 0.492503280000000, 0.750231060000000 ] mass: 200.590000 reduced_to: 63 - symbol: Hg # 64 coordinates: [ 0.528742760000000, 0.007496720000000, 0.249768940000000 ] mass: 200.590000 reduced_to: 64 - symbol: Hg # 65 coordinates: [ 0.777896540000000, 0.222103460000000, 0.722103460000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.722103460000000, 0.777896540000000, 0.222103460000000 ] mass: 200.590000 reduced_to: 66 - symbol: Hg # 67 coordinates: [ 0.222103460000000, 0.722103460000000, 0.777896540000000 ] mass: 200.590000 reduced_to: 67 - symbol: Hg # 68 coordinates: [ 0.277896540000000, 0.277896540000000, 0.277896540000000 ] mass: 200.590000 reduced_to: 68 - symbol: Hg # 69 coordinates: [ 0.222103460000000, 0.777896540000000, 0.277896540000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.277896540000000, 0.222103460000000, 0.777896540000000 ] mass: 200.590000 reduced_to: 70 - symbol: Hg # 71 coordinates: [ 0.777896540000000, 0.277896540000000, 0.222103460000000 ] mass: 200.590000 reduced_to: 71 - symbol: Hg # 72 coordinates: [ 0.722103460000000, 0.722103460000000, 0.722103460000000 ] mass: 200.590000 reduced_to: 72supercell: lattice: - [ 13.552135529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.552135529999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.552135529999999 ] # c points: - symbol: Sb # 1 coordinates: [ 0.892725430000000, 0.107274570000000, 0.607274570000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.607274570000000, 0.892725430000000, 0.107274570000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.107274570000000, 0.607274570000000, 0.892725430000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.392725430000000, 0.392725430000000, 0.392725430000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.107274570000000, 0.892725430000000, 0.392725430000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.392725430000000, 0.107274570000000, 0.892725430000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.892725430000000, 0.392725430000000, 0.107274570000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.607274570000000, 0.607274570000000, 0.607274570000000 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.559241850000000, 0.059241850000000, 0.440758150000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.440758150000000, 0.559241850000000, 0.059241850000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.059241850000000, 0.440758150000000, 0.559241850000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.940758150000000, 0.940758150000000, 0.940758150000000 ] mass: 121.760000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.440758150000000, 0.940758150000000, 0.559241850000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.559241850000000, 0.440758150000000, 0.940758150000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.940758150000000, 0.559241850000000, 0.440758150000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.059241850000000, 0.059241850000000, 0.059241850000000 ] mass: 121.760000 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.230549590000000, 0.184047720000000, 0.567684450000000 ] mass: 126.904470 reduced_to: 17 - 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