# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be870ce4-4cac-431b-9c42-e3e60c495db8/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 Li3ErBr6 / C2/c (15) / materials id 37873](https://mdr.nims.go.jp/datasets/400c6f3e-ab22-4f8d-9eb3-3d3601160b8e) ## 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: "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, 1 ]primitive_cell: lattice: - [ 3.377324070000000, -5.828945485000000, -0.010252800000000 ] # a - [ 3.377324070000000, 5.828945485000000, -0.010252800000000 ] # b - [ -2.226522180000000, 0.000000000000000, 12.737376879999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.870632750000000, 0.381424590000000, 0.121614360000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.211893420000000, 0.053029900000000, 0.122195410000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.541279180000000, 0.705360700000000, 0.122814250000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.294639300000000, 0.458720820000000, 0.377185750000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.946970100000000, 0.788106580000000, 0.377804590000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.618575410000000, 0.129367250000000, 0.378385640000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.381424590000000, 0.870632750000000, 0.621614360000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.705360700000000, 0.541279180000000, 0.622814250000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.053029900000000, 0.211893420000000, 0.622195410000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.458720820000000, 0.294639300000000, 0.877185750000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.788106580000000, 0.946970100000000, 0.877804590000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.129367250000000, 0.618575410000000, 0.878385640000000 ] mass: 79.904000 - symbol: Er # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 - symbol: Er # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 - symbol: Li # 15 coordinates: [ 0.178850970000000, 0.339423650000000, 0.000148820000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.587034290000000, 0.412965710000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.660576350000000, 0.821149030000000, 0.499851180000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.339423650000000, 0.178850970000000, 0.500148820000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.412965710000000, 0.587034290000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.821149030000000, 0.660576350000000, 0.999851180000000 ] mass: 6.941000 reciprocal_lattice: # without 2pi - [ 0.148124805545949, -0.085778808754805, 0.025892549781902 ] # a* - [ 0.148124805545949, 0.085778808754805, 0.025892549781902 ] # b* - [ 0.000238462600363, 0.000000000000000, 0.078550784175965 ] # c*unit_cell: lattice: - [ 6.754648140000000, 0.000000000000000, -0.020505600000000 ] # a - [ 0.000000000000000, 11.657890970000000, 0.000000000000000 ] # b - [ -2.226522180000000, 0.000000000000000, 12.737376879999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.626028670000000, 0.755395920000000, 0.121614360000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.632461660000000, 0.420568240000000, 0.122195410000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.623319940000000, 0.082040760000000, 0.122814250000000 ] mass: 79.904000 reduced_to: 3 - 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symbol: Li # 40 coordinates: [ 0.240862690000000, 0.419713660000000, 0.999851180000000 ] mass: 6.941000 reduced_to: 34supercell: lattice: - [ 13.509296279999999, 0.000000000000000, -0.041011200000000 ] # a - [ 0.000000000000000, 11.657890970000000, 0.000000000000000 ] # b - [ -2.226522180000000, 0.000000000000000, 12.737376879999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.313014335000000, 0.755395920000000, 0.121614360000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.813014335000000, 0.755395920000000, 0.121614360000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.316230830000000, 0.420568240000000, 0.122195410000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.816230830000000, 0.420568240000000, 0.122195410000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 5 coordinates: [ 0.311659970000000, 0.082040760000000, 0.122814250000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.811659970000000, 0.082040760000000, 0.122814250000000 ] mass: 79.904000 reduced_to: 5 - 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