# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39f7921b-e313-4232-a916-da6ed222289c/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 Si(Hg2S3)2 / Cc (9) / materials id 17948](https://mdr.nims.go.jp/datasets/c658e6d9-9980-4763-9c28-3ff599aceace) ## 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: "Cc" number: 9 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.158093725000000, -3.552399885000000, 0.021076005000000 ] # a - [ 6.158093725000000, 3.552399885000000, 0.021076005000000 ] # b - [ -4.242479380000000, 0.000000000000000, 11.537844260000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.670576600000000, 0.137834700000000, 0.603815580000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.137834700000000, 0.670576600000000, 0.103815580000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.546255610000000, 0.022975230000000, 0.233877460000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.022975230000000, 0.546255610000000, 0.733877460000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.985986350000000, 0.972303750000000, 0.556475220000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.972303750000000, 0.985986350000000, 0.056475220000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.965628290000000, 0.478409690000000, 0.056014270000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.478409690000000, 0.965628290000000, 0.556014270000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.700363400000000, 0.254996600000000, 0.786204440000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.254996600000000, 0.700363400000000, 0.286204440000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.417729650000000, 0.907132610000000, 0.853353980000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.907132610000000, 0.417729650000000, 0.353353980000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.472831490000000, 0.421847570000000, 0.521080400000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.421847570000000, 0.472831490000000, 0.021080400000000 ] mass: 32.065000 - symbol: Hg # 15 coordinates: [ 0.274942710000000, 0.668540170000000, 0.691741650000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.668540170000000, 0.274942710000000, 0.191741650000000 ] mass: 200.590000 - symbol: Hg # 17 coordinates: [ 0.783279460000000, 0.905244060000000, 0.848441820000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.905244060000000, 0.783279460000000, 0.348441820000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.538916990000000, 0.770003810000000, 0.041986340000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.770003810000000, 0.538916990000000, 0.541986340000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.079752750000000, 0.273448550000000, 0.856308850000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.273448550000000, 0.079752750000000, 0.356308850000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.081091907100152, -0.140749920106475, 0.029817592957982 ] # a* - [ 0.081091907100152, 0.140749920106475, 0.029817592957982 ] # b* - [ -0.000296258711938, -0.000000000000000, 0.086562368672799 ] # c*unit_cell: lattice: - [ 12.316187449999999, 0.000000000000000, 0.042152010000000 ] # a - [ 0.000000000000000, 7.104799770000000, 0.000000000000000 ] # b - [ -4.242479380000000, 0.000000000000000, 11.537844260000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.404205650000000, 0.733629050000000, 0.603815580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.404205650000000, 0.266370950000000, 0.103815580000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.904205650000000, 0.233629050000000, 0.603815580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.904205650000000, 0.766370950000000, 0.103815580000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.284615420000000, 0.738359810000000, 0.233877460000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.784615420000000, 0.761640190000000, 0.733877460000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.479145050000000, 0.493158700000000, 0.556475220000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.479145050000000, 0.506841300000000, 0.056475220000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.222018990000000, 0.256390700000000, 0.056014270000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.722018990000000, 0.243609300000000, 0.556014270000000 ] mass: 32.065000 reduced_to: 10 - 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symbol: Hg # 29 coordinates: [ 0.471741440000000, 0.196798730000000, 0.691741650000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.471741440000000, 0.803201270000000, 0.191741650000000 ] mass: 200.590000 reduced_to: 30 - symbol: Hg # 31 coordinates: [ 0.844261760000000, 0.060982300000000, 0.848441820000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.344261760000000, 0.439017700000000, 0.348441820000000 ] mass: 200.590000 reduced_to: 32 - symbol: Hg # 33 coordinates: [ 0.154460400000000, 0.615543410000000, 0.041986340000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.654460400000000, 0.884456590000000, 0.541986340000000 ] mass: 200.590000 reduced_to: 34 - symbol: Hg # 35 coordinates: [ 0.676600650000000, 0.596847900000000, 0.856308850000000 ] mass: 200.590000 reduced_to: 35 - symbol: Hg # 36 coordinates: [ 0.676600650000000, 0.403152100000000, 0.356308850000000 ] mass: 200.590000 reduced_to: 36 - symbol: Hg # 37 coordinates: [ 0.971741440000000, 0.696798730000000, 0.691741650000000 ] mass: 200.590000 reduced_to: 29 - 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[ -4.242479380000000, 0.000000000000000, 11.537844260000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.404205650000000, 0.366814525000000, 0.603815580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.404205650000000, 0.866814525000000, 0.603815580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.404205650000000, 0.133185475000000, 0.103815580000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.404205650000000, 0.633185475000000, 0.103815580000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.904205650000000, 0.116814525000000, 0.603815580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.904205650000000, 0.616814525000000, 0.603815580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.904205650000000, 0.383185475000000, 0.103815580000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 8 coordinates: [ 0.904205650000000, 0.883185475000000, 0.103815580000000 ] mass: 28.085500 reduced_to: 3 - symbol: S # 9 coordinates: [ 0.284615420000000, 0.369179905000000, 0.233877460000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.284615420000000, 0.869179905000000, 0.233877460000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.784615420000000, 0.380820095000000, 0.733877460000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.784615420000000, 0.880820095000000, 0.733877460000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.479145050000000, 0.246579350000000, 0.556475220000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.479145050000000, 0.746579350000000, 0.556475220000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.479145050000000, 0.253420650000000, 0.056475220000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.479145050000000, 0.753420650000000, 0.056475220000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.222018990000000, 0.128195350000000, 0.056014270000000 ] mass: 32.065000 reduced_to: 17 - 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symbol: Hg # 72 coordinates: [ 0.676600650000000, 0.701576050000000, 0.356308850000000 ] mass: 200.590000 reduced_to: 71 - symbol: Hg # 73 coordinates: [ 0.971741440000000, 0.348399365000000, 0.691741650000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 74 coordinates: [ 0.971741440000000, 0.848399365000000, 0.691741650000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 75 coordinates: [ 0.971741440000000, 0.151600635000000, 0.191741650000000 ] mass: 200.590000 reduced_to: 59 - symbol: Hg # 76 coordinates: [ 0.971741440000000, 0.651600635000000, 0.191741650000000 ] mass: 200.590000 reduced_to: 59 - symbol: Hg # 77 coordinates: [ 0.344261760000000, 0.280491150000000, 0.848441820000000 ] mass: 200.590000 reduced_to: 61 - symbol: Hg # 78 coordinates: [ 0.344261760000000, 0.780491150000000, 0.848441820000000 ] mass: 200.590000 reduced_to: 61 - symbol: Hg # 79 coordinates: [ 0.844261760000000, 0.469508850000000, 0.348441820000000 ] mass: 200.590000 reduced_to: 63 - symbol: Hg # 80 coordinates: [ 0.844261760000000, 0.969508850000000, 0.348441820000000 ] mass: 200.590000 reduced_to: 63 - symbol: Hg # 81 coordinates: [ 0.654460400000000, 0.057771705000000, 0.041986340000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 82 coordinates: [ 0.654460400000000, 0.557771705000000, 0.041986340000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 83 coordinates: [ 0.154460400000000, 0.192228295000000, 0.541986340000000 ] mass: 200.590000 reduced_to: 67 - symbol: Hg # 84 coordinates: [ 0.154460400000000, 0.692228295000000, 0.541986340000000 ] mass: 200.590000 reduced_to: 67 - symbol: Hg # 85 coordinates: [ 0.176600650000000, 0.048423950000000, 0.856308850000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 86 coordinates: [ 0.176600650000000, 0.548423950000000, 0.856308850000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 87 coordinates: [ 0.176600650000000, 0.451576050000000, 0.356308850000000 ] mass: 200.590000 reduced_to: 71 - symbol: Hg # 88 coordinates: [ 0.176600650000000, 0.951576050000000, 0.356308850000000 ] mass: 200.590000 reduced_to: 71displacements:- atom: 1 displacement: [ 0.0099999414333766, 0.0000000000000000, 0.0000342246846283 ] forces: - 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