# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b479e4f-d866-40f4-b402-49618c2a08d9/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 Ba2InBiS5 / Cmc2_1 (36) / materials id 864638](https://mdr.nims.go.jp/datasets/b50876a2-4651-4f7a-8783-a6f210ad116e) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.077917825000000, -9.129146645000001, 0.000000000000000 ] # a - [ 2.077917825000000, 9.129146645000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.679198850000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.630029320000000, 0.369970680000000, 0.189597750000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.387591240000000, 0.612408760000000, 0.314967590000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.369970680000000, 0.630029320000000, 0.689597750000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.612408760000000, 0.387591240000000, 0.814967590000000 ] mass: 137.327000 - symbol: In # 5 coordinates: [ 0.943984890000000, 0.056015110000000, 0.054966710000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.056015110000000, 0.943984890000000, 0.554966710000000 ] mass: 114.818000 - symbol: Bi # 7 coordinates: [ 0.716925590000000, 0.283074410000000, 0.478992950000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.283074410000000, 0.716925590000000, 0.978992950000000 ] mass: 208.980400 - symbol: S # 9 coordinates: [ 0.140728960000000, 0.859271040000000, 0.999743360000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.814994060000000, 0.185005940000000, 0.133029680000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.004418320000000, 0.995581680000000, 0.225057500000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.215773780000000, 0.784226220000000, 0.334442400000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.546952470000000, 0.453047530000000, 0.445231020000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.859271040000000, 0.140728960000000, 0.499743360000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.185005940000000, 0.814994060000000, 0.633029680000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.995581680000000, 0.004418320000000, 0.725057500000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.784226220000000, 0.215773780000000, 0.834442400000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.453047530000000, 0.546952470000000, 0.945231020000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.240625492492707, -0.054769631756748, 0.000000000000000 ] # a* - [ 0.240625492492707, 0.054769631756748, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078869336448651 ] # c*unit_cell: lattice: - [ 4.155835650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.258293290000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.679198850000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.369970680000000, 0.189597750000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.112408760000000, 0.314967590000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.130029320000000, 0.689597750000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.387591240000000, 0.814967590000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.869970680000000, 0.189597750000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.612408760000000, 0.314967590000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.630029320000000, 0.689597750000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.887591240000000, 0.814967590000000 ] mass: 137.327000 reduced_to: 4 - symbol: In # 9 coordinates: [ 0.000000000000000, 0.056015110000000, 0.054966710000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.500000000000000, 0.443984890000000, 0.554966710000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.500000000000000, 0.556015110000000, 0.054966710000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 12 coordinates: [ 0.000000000000000, 0.943984890000000, 0.554966710000000 ] mass: 114.818000 reduced_to: 10 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.283074410000000, 0.478992950000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.500000000000000, 0.216925590000000, 0.978992950000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.500000000000000, 0.783074410000000, 0.478992950000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.000000000000000, 0.716925590000000, 0.978992950000000 ] mass: 208.980400 reduced_to: 14 - symbol: S # 17 coordinates: [ 0.500000000000000, 0.359271040000000, 0.999743360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.000000000000000, 0.185005940000000, 0.133029680000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.500000000000000, 0.495581680000000, 0.225057500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.500000000000000, 0.284226220000000, 0.334442400000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.453047530000000, 0.445231020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.140728960000000, 0.499743360000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.500000000000000, 0.314994060000000, 0.633029680000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.004418320000000, 0.725057500000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.215773780000000, 0.834442400000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.500000000000000, 0.046952470000000, 0.945231020000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.859271040000000, 0.999743360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 28 coordinates: [ 0.500000000000000, 0.685005940000000, 0.133029680000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.995581680000000, 0.225057500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.784226220000000, 0.334442400000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 31 coordinates: [ 0.500000000000000, 0.953047530000000, 0.445231020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 32 coordinates: [ 0.500000000000000, 0.640728960000000, 0.499743360000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.814994060000000, 0.633029680000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 34 coordinates: [ 0.500000000000000, 0.504418320000000, 0.725057500000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 35 coordinates: [ 0.500000000000000, 0.715773780000000, 0.834442400000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.546952470000000, 0.945231020000000 ] mass: 32.065000 reduced_to: 26supercell: lattice: - [ 16.623342600000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.258293290000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.679198850000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.369970680000000, 0.189597750000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.369970680000000, 0.189597750000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.369970680000000, 0.189597750000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.369970680000000, 0.189597750000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.125000000000000, 0.112408760000000, 0.314967590000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.375000000000000, 0.112408760000000, 0.314967590000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.625000000000000, 0.112408760000000, 0.314967590000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.875000000000000, 0.112408760000000, 0.314967590000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.125000000000000, 0.130029320000000, 0.689597750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.375000000000000, 0.130029320000000, 0.689597750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.625000000000000, 0.130029320000000, 0.689597750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.875000000000000, 0.130029320000000, 0.689597750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.387591240000000, 0.814967590000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.250000000000000, 0.387591240000000, 0.814967590000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.500000000000000, 0.387591240000000, 0.814967590000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.387591240000000, 0.814967590000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.125000000000000, 0.869970680000000, 0.189597750000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 18 coordinates: [ 0.375000000000000, 0.869970680000000, 0.189597750000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.625000000000000, 0.869970680000000, 0.189597750000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 20 coordinates: [ 0.875000000000000, 0.869970680000000, 0.189597750000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.612408760000000, 0.314967590000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 22 coordinates: [ 0.250000000000000, 0.612408760000000, 0.314967590000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.612408760000000, 0.314967590000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 24 coordinates: [ 0.750000000000000, 0.612408760000000, 0.314967590000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 25 coordinates: [ 0.000000000000000, 0.630029320000000, 0.689597750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 26 coordinates: [ 0.250000000000000, 0.630029320000000, 0.689597750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 27 coordinates: [ 0.500000000000000, 0.630029320000000, 0.689597750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 28 coordinates: [ 0.750000000000000, 0.630029320000000, 0.689597750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 29 coordinates: [ 0.125000000000000, 0.887591240000000, 0.814967590000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 30 coordinates: [ 0.375000000000000, 0.887591240000000, 0.814967590000000 ] mass: 137.327000 reduced_to: 13 - 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