# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/233acc50-d3cb-4801-9e14-2fc8336f35bd/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 CsZr6MnI14 / Cmce (64) / materials id 570192](https://mdr.nims.go.jp/datasets/1defcd78-8699-4785-9bda-1cdfb9db204f) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.024422140000000, -7.149087280000000, 0.000000000000000 ] # a - [ 8.024422140000000, 7.149087280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.971348170000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Zr # 3 coordinates: [ 0.859383850000000, 0.140616150000000, 0.395644000000000 ] mass: 91.224000 - symbol: Zr # 4 coordinates: [ 0.678481360000000, 0.542451880000000, 0.112143720000000 ] mass: 91.224000 - symbol: Zr # 5 coordinates: [ 0.042451880000000, 0.178481360000000, 0.612143720000000 ] mass: 91.224000 - symbol: Zr # 6 coordinates: [ 0.457548120000000, 0.321518640000000, 0.112143720000000 ] mass: 91.224000 - symbol: Zr # 7 coordinates: [ 0.359383850000000, 0.640616150000000, 0.104356000000000 ] mass: 91.224000 - symbol: Zr # 8 coordinates: [ 0.957548120000000, 0.821518640000000, 0.387856280000000 ] mass: 91.224000 - symbol: Zr # 9 coordinates: [ 0.640616150000000, 0.359383850000000, 0.895644000000000 ] mass: 91.224000 - symbol: Zr # 10 coordinates: [ 0.140616150000000, 0.859383850000000, 0.604356000000000 ] mass: 91.224000 - symbol: Zr # 11 coordinates: [ 0.321518640000000, 0.457548120000000, 0.887856280000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.542451880000000, 0.678481360000000, 0.887856280000000 ] mass: 91.224000 - symbol: Zr # 13 coordinates: [ 0.178481360000000, 0.042451880000000, 0.387856280000000 ] mass: 91.224000 - symbol: Zr # 14 coordinates: [ 0.821518640000000, 0.957548120000000, 0.612143720000000 ] mass: 91.224000 - symbol: Mn # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: I # 17 coordinates: [ 0.128526740000000, 0.618990300000000, 0.995457190000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.118990300000000, 0.628526740000000, 0.495457190000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.214110060000000, 0.036948400000000, 0.752752830000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.752227030000000, 0.752227030000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.162316140000000, 0.837683860000000, 0.239509100000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.618990300000000, 0.128526740000000, 0.004542810000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.714110060000000, 0.536948400000000, 0.747247170000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.036948400000000, 0.214110060000000, 0.247247170000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.596557770000000, 0.903442230000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.628526740000000, 0.118990300000000, 0.504542810000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.252227030000000, 0.252227030000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.881009700000000, 0.371473260000000, 0.504542810000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.662316140000000, 0.337683860000000, 0.260490900000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.963051600000000, 0.785889940000000, 0.752752830000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.837683860000000, 0.162316140000000, 0.760490900000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.337683860000000, 0.662316140000000, 0.739509100000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.903442230000000, 0.596557770000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.381009700000000, 0.871473260000000, 0.995457190000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.463051600000000, 0.285889940000000, 0.747247170000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.096557770000000, 0.403442230000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.247772970000000, 0.247772970000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.747772970000000, 0.747772970000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.871473260000000, 0.381009700000000, 0.004542810000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.536948400000000, 0.714110060000000, 0.252752830000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.403442230000000, 0.096557770000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.785889940000000, 0.963051600000000, 0.247247170000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.285889940000000, 0.463051600000000, 0.252752830000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.371473260000000, 0.881009700000000, 0.495457190000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.062309782720379, -0.069938997863235, 0.000000000000000 ] # a* - [ 0.062309782720379, 0.069938997863235, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077092988862391 ] # c*unit_cell: lattice: - [ 16.048844280000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.298174560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.971348170000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.140616150000000, 0.395644000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.110466620000000, 0.431985260000000, 0.112143720000000 ] mass: 91.224000 reduced_to: 6 - symbol: Zr # 7 coordinates: [ 0.610466620000000, 0.568014740000000, 0.612143720000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.889533380000000, 0.431985260000000, 0.112143720000000 ] mass: 91.224000 reduced_to: 8 - 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symbol: I # 81 coordinates: [ 0.247772970000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 82 coordinates: [ 0.747772970000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 83 coordinates: [ 0.626241480000000, 0.754768220000000, 0.004542810000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 84 coordinates: [ 0.625529230000000, 0.088580830000000, 0.252752830000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 85 coordinates: [ 0.250000000000000, 0.846557770000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 86 coordinates: [ 0.874470770000000, 0.088580830000000, 0.247247170000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 87 coordinates: [ 0.374470770000000, 0.088580830000000, 0.252752830000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 88 coordinates: [ 0.626241480000000, 0.254768220000000, 0.495457190000000 ] mass: 126.904470 reduced_to: 60supercell: lattice: - [ 16.048844280000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.298174560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.971348170000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.140616150000000, 0.395644000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.110466620000000, 0.431985260000000, 0.112143720000000 ] mass: 91.224000 reduced_to: 6 - symbol: Zr # 7 coordinates: [ 0.610466620000000, 0.568014740000000, 0.612143720000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.889533380000000, 0.431985260000000, 0.112143720000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.640616150000000, 0.104356000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.389533380000000, 0.431985260000000, 0.387856280000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 11 coordinates: [ 0.000000000000000, 0.359383850000000, 0.895644000000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 12 coordinates: [ 0.000000000000000, 0.859383850000000, 0.604356000000000 ] mass: 91.224000 reduced_to: 12 - symbol: Zr # 13 coordinates: [ 0.889533380000000, 0.568014740000000, 0.887856280000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 14 coordinates: [ 0.110466620000000, 0.568014740000000, 0.887856280000000 ] mass: 91.224000 reduced_to: 14 - symbol: Zr # 15 coordinates: [ 0.610466620000000, 0.431985260000000, 0.387856280000000 ] mass: 91.224000 reduced_to: 15 - symbol: Zr # 16 coordinates: [ 0.389533380000000, 0.568014740000000, 0.612143720000000 ] mass: 91.224000 reduced_to: 16 - symbol: Zr # 17 coordinates: [ 0.500000000000000, 0.640616150000000, 0.395644000000000 ] mass: 91.224000 reduced_to: 5 - 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