# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4e1fdab0-2047-43e0-a9ed-acbc99333380/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 Ca4Al6O13 / Pbcn (60) / materials id 680193](https://mdr.nims.go.jp/datasets/f0e39a9e-5b8c-4147-b1d5-d3a0659a3ea8) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 17.702733340000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.292857450000000, 0.000000000000000 ] # b - 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symbol: Ca # 10 coordinates: [ 0.081949080000000, 0.987516420000000, 0.375574380000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.581949080000000, 0.487516420000000, 0.124425620000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.413245260000000, 0.030780500000000, 0.257641900000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.586754740000000, 0.969219500000000, 0.742358100000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.914148930000000, 0.526459210000000, 0.004611600000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.913245260000000, 0.530780500000000, 0.242358100000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.097669070000000, 0.012980230000000, 0.122428520000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.902330930000000, 0.987019770000000, 0.877571480000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.086754740000000, 0.469219500000000, 0.757641900000000 ] mass: 40.078000 - symbol: Ca # 19 coordinates: [ 0.402330930000000, 0.487019770000000, 0.622428520000000 ] mass: 40.078000 - symbol: Ca # 20 coordinates: [ 0.085851070000000, 0.473540790000000, 0.995388400000000 ] mass: 40.078000 - symbol: Ca # 21 coordinates: [ 0.918050920000000, 0.012483580000000, 0.624425620000000 ] mass: 40.078000 - symbol: Ca # 22 coordinates: [ 0.413245260000000, 0.969219500000000, 0.757641900000000 ] mass: 40.078000 - symbol: Ca # 23 coordinates: [ 0.414148930000000, 0.026459210000000, 0.495388400000000 ] mass: 40.078000 - symbol: Ca # 24 coordinates: [ 0.902330930000000, 0.012980230000000, 0.377571480000000 ] mass: 40.078000 - symbol: Ca # 25 coordinates: [ 0.086754740000000, 0.530780500000000, 0.257641900000000 ] mass: 40.078000 - symbol: Ca # 26 coordinates: [ 0.402330930000000, 0.512980230000000, 0.122428520000000 ] mass: 40.078000 - symbol: Ca # 27 coordinates: [ 0.581949080000000, 0.512483580000000, 0.624425620000000 ] mass: 40.078000 - symbol: Ca # 28 coordinates: [ 0.414148930000000, 0.973540790000000, 0.995388400000000 ] mass: 40.078000 - symbol: Ca # 29 coordinates: [ 0.918050920000000, 0.987516420000000, 0.124425620000000 ] mass: 40.078000 - symbol: Ca # 30 coordinates: [ 0.913245260000000, 0.469219500000000, 0.742358100000000 ] mass: 40.078000 - symbol: Ca # 31 coordinates: [ 0.418050920000000, 0.512483580000000, 0.875574380000000 ] mass: 40.078000 - symbol: Ca # 32 coordinates: [ 0.914148930000000, 0.473540790000000, 0.504611600000000 ] mass: 40.078000 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.983163620000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 34 coordinates: [ 0.783815200000000, 0.511729460000000, 0.377289670000000 ] mass: 26.981539 - symbol: Al # 35 coordinates: [ 0.207151760000000, 0.107569090000000, 0.256348600000000 ] mass: 26.981539 - symbol: Al # 36 coordinates: [ 0.294800110000000, 0.601867650000000, 0.490229960000000 ] mass: 26.981539 - symbol: Al # 37 coordinates: [ 0.794800110000000, 0.101867650000000, 0.009770040000000 ] mass: 26.981539 - symbol: Al # 38 coordinates: [ 0.283815200000000, 0.011729460000000, 0.122710330000000 ] mass: 26.981539 - symbol: Al # 39 coordinates: [ 0.509417030000000, 0.004963560000000, 0.375206760000000 ] mass: 26.981539 - symbol: Al # 40 coordinates: [ 0.707151760000000, 0.392430910000000, 0.743651400000000 ] mass: 26.981539 - symbol: Al # 41 coordinates: [ 0.509417030000000, 0.995036440000000, 0.875206760000000 ] mass: 26.981539 - symbol: Al # 42 coordinates: [ 0.216184800000000, 0.488270540000000, 0.622710330000000 ] mass: 26.981539 - symbol: Al # 43 coordinates: [ 0.797300210000000, 0.438767710000000, 0.122176250000000 ] mass: 26.981539 - symbol: Al # 44 coordinates: [ 0.292848240000000, 0.392430910000000, 0.756348600000000 ] mass: 26.981539 - symbol: Al # 45 coordinates: [ 0.205199890000000, 0.101867650000000, 0.490229960000000 ] mass: 26.981539 - symbol: Al # 46 coordinates: [ 0.783815200000000, 0.488270540000000, 0.877289670000000 ] mass: 26.981539 - symbol: Al # 47 coordinates: [ 0.202699790000000, 0.438767710000000, 0.377823750000000 ] mass: 26.981539 - symbol: Al # 48 coordinates: [ 0.205199890000000, 0.898132350000000, 0.990229960000000 ] mass: 26.981539 - symbol: Al # 49 coordinates: [ 0.990582970000000, 0.504963560000000, 0.375206760000000 ] mass: 26.981539 - symbol: Al # 50 coordinates: [ 0.297300210000000, 0.938767710000000, 0.377823750000000 ] mass: 26.981539 - symbol: Al # 51 coordinates: [ 0.009417030000000, 0.495036440000000, 0.624793240000000 ] mass: 26.981539 - symbol: Al # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 53 coordinates: [ 0.009417030000000, 0.504963560000000, 0.124793240000000 ] mass: 26.981539 - symbol: Al # 54 coordinates: [ 0.294800110000000, 0.398132350000000, 0.990229960000000 ] mass: 26.981539 - symbol: Al # 55 coordinates: [ 0.702699790000000, 0.061232290000000, 0.622176250000000 ] mass: 26.981539 - symbol: Al # 56 coordinates: [ 0.000000000000000, 0.016836380000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 57 coordinates: [ 0.792848240000000, 0.107569090000000, 0.243651400000000 ] mass: 26.981539 - symbol: Al # 58 coordinates: [ 0.794800110000000, 0.898132350000000, 0.509770040000000 ] mass: 26.981539 - symbol: Al # 59 coordinates: [ 0.792848240000000, 0.892430910000000, 0.743651400000000 ] mass: 26.981539 - symbol: Al # 60 coordinates: [ 0.490582970000000, 0.995036440000000, 0.624793240000000 ] mass: 26.981539 - symbol: Al # 61 coordinates: [ 0.707151760000000, 0.607569090000000, 0.243651400000000 ] mass: 26.981539 - symbol: Al # 62 coordinates: [ 0.990582970000000, 0.495036440000000, 0.875206760000000 ] mass: 26.981539 - symbol: Al # 63 coordinates: [ 0.490582970000000, 0.004963560000000, 0.124793240000000 ] mass: 26.981539 - symbol: Al # 64 coordinates: [ 0.500000000000000, 0.483163620000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 65 coordinates: [ 0.500000000000000, 0.516836380000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 66 coordinates: [ 0.207151760000000, 0.892430910000000, 0.756348600000000 ] mass: 26.981539 - symbol: Al # 67 coordinates: [ 0.705199890000000, 0.601867650000000, 0.009770040000000 ] mass: 26.981539 - symbol: Al # 68 coordinates: [ 0.297300210000000, 0.061232290000000, 0.877823750000000 ] mass: 26.981539 - symbol: Al # 69 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 71 coordinates: [ 0.797300210000000, 0.561232290000000, 0.622176250000000 ] mass: 26.981539 - symbol: Al # 72 coordinates: [ 0.702699790000000, 0.938767710000000, 0.122176250000000 ] mass: 26.981539 - symbol: Al # 73 coordinates: [ 0.705199890000000, 0.398132350000000, 0.509770040000000 ] mass: 26.981539 - symbol: Al # 74 coordinates: [ 0.716184800000000, 0.988270540000000, 0.877289670000000 ] mass: 26.981539 - symbol: Al # 75 coordinates: [ 0.292848240000000, 0.607569090000000, 0.256348600000000 ] mass: 26.981539 - symbol: Al # 76 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 77 coordinates: [ 0.283815200000000, 0.988270540000000, 0.622710330000000 ] mass: 26.981539 - symbol: Al # 78 coordinates: [ 0.216184800000000, 0.511729460000000, 0.122710330000000 ] mass: 26.981539 - symbol: Al # 79 coordinates: [ 0.716184800000000, 0.011729460000000, 0.377289670000000 ] mass: 26.981539 - 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