# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41f58886-1466-4fcb-8612-3c23576fa180/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 Ba2SiO4 / Pnma (62) / materials id 17612](https://mdr.nims.go.jp/datasets/aa2b13aa-4fd4-4298-b4f1-14f83145c88f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.509181860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.783303090000000, 0.000000000000000 ] # b - 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symbol: Si # 66 coordinates: [ 0.614131200000000, 0.125000000000000, 0.920697830000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.114131200000000, 0.625000000000000, 0.920697830000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.614131200000000, 0.625000000000000, 0.920697830000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.385868800000000, 0.375000000000000, 0.079302170000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.885868800000000, 0.375000000000000, 0.079302170000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.385868800000000, 0.875000000000000, 0.079302170000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.885868800000000, 0.875000000000000, 0.079302170000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.364131200000000, 0.125000000000000, 0.579302170000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.864131200000000, 0.125000000000000, 0.579302170000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.364131200000000, 0.625000000000000, 0.579302170000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.864131200000000, 0.625000000000000, 0.579302170000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.135868800000000, 0.375000000000000, 0.420697830000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.635868800000000, 0.375000000000000, 0.420697830000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.135868800000000, 0.875000000000000, 0.420697830000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.635868800000000, 0.875000000000000, 0.420697830000000 ] mass: 28.085500 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.495503715000000, 0.125000000000000, 0.193272880000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.995503715000000, 0.125000000000000, 0.193272880000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.495503715000000, 0.625000000000000, 0.193272880000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.995503715000000, 0.625000000000000, 0.193272880000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.004496285000000, 0.375000000000000, 0.806727120000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.504496285000000, 0.375000000000000, 0.806727120000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.004496285000000, 0.875000000000000, 0.806727120000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.504496285000000, 0.875000000000000, 0.806727120000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.245503715000000, 0.125000000000000, 0.306727120000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.745503715000000, 0.125000000000000, 0.306727120000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.245503715000000, 0.625000000000000, 0.306727120000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.745503715000000, 0.625000000000000, 0.306727120000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.254496285000000, 0.375000000000000, 0.693272880000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.754496285000000, 0.375000000000000, 0.693272880000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.254496285000000, 0.875000000000000, 0.693272880000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.754496285000000, 0.875000000000000, 0.693272880000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 97 coordinates: [ 0.079406005000000, 0.125000000000000, 0.583668460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.579406005000000, 0.125000000000000, 0.583668460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.079406005000000, 0.625000000000000, 0.583668460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.579406005000000, 0.625000000000000, 0.583668460000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.420593995000000, 0.375000000000000, 0.416331540000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.920593995000000, 0.375000000000000, 0.416331540000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.420593995000000, 0.875000000000000, 0.416331540000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.920593995000000, 0.875000000000000, 0.416331540000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.329406005000000, 0.125000000000000, 0.916331540000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.829406005000000, 0.125000000000000, 0.916331540000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.329406005000000, 0.625000000000000, 0.916331540000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.829406005000000, 0.625000000000000, 0.916331540000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.170593995000000, 0.375000000000000, 0.083668460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.670593995000000, 0.375000000000000, 0.083668460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.170593995000000, 0.875000000000000, 0.083668460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.670593995000000, 0.875000000000000, 0.083668460000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.978498810000000, 0.192408140000000, 0.129835370000000 ] - [ 0.215017490000000, -2.331141540000000, -0.334903850000000 ] - [ 0.107063680000000, -0.344240650000000, -1.924023800000000 ]- # 2 (O) - [ -1.978498810000000, -0.192408140000000, 0.129835370000000 ] - [ -0.215017490000000, -2.331141540000000, 0.334903850000000 ] - [ 0.107063680000000, 0.344240650000000, -1.924023800000000 ]- # 3 (O) - [ -1.978498810000000, -0.192408140000000, -0.129835370000000 ] - [ -0.215017490000000, -2.331141540000000, -0.334903850000000 ] - [ -0.107063680000000, -0.344240650000000, -1.924023800000000 ]- # 4 (O) - 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