# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44899080-577e-4d61-a6f3-9d65727d2117/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 SrCaI4 / Pbcn (60) / materials id 754885](https://mdr.nims.go.jp/datasets/43f16707-3f4d-4e7f-8f8d-045e9e8b8200) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.996815670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.480633919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.816753270000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.067427610000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.932572390000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.432572390000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.567427610000000, 0.750000000000000 ] mass: 87.620000 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.314531740000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.685468260000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.814531740000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.185468260000000, 0.250000000000000 ] mass: 40.078000 - symbol: I # 9 coordinates: [ 0.737589580000000, 0.060953320000000, 0.410944050000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.737589580000000, 0.939046680000000, 0.910944050000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.744440470000000, 0.195626980000000, 0.913226290000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.744440470000000, 0.804373020000000, 0.413226290000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.755559530000000, 0.304373020000000, 0.413226290000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.755559530000000, 0.695626980000000, 0.913226290000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.762410420000000, 0.439046680000000, 0.910944050000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.762410420000000, 0.560953320000000, 0.410944050000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.237589580000000, 0.439046680000000, 0.589055950000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.237589580000000, 0.560953320000000, 0.089055950000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.244440470000000, 0.695626980000000, 0.586773710000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.244440470000000, 0.304373020000000, 0.086773710000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.255559530000000, 0.195626980000000, 0.586773710000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.255559530000000, 0.804373020000000, 0.086773710000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.262410420000000, 0.060953320000000, 0.089055950000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.262410420000000, 0.939046680000000, 0.589055950000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.142922158759686, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.054110697951643, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.127930352341798 ] # c*unit_cell: lattice: - [ 6.996815670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.480633919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.816753270000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.067427610000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.932572390000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.432572390000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.567427610000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.314531740000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.685468260000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.814531740000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.185468260000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.737589580000000, 0.060953320000000, 0.410944050000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.737589580000000, 0.939046680000000, 0.910944050000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.744440470000000, 0.195626980000000, 0.913226290000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.744440470000000, 0.804373020000000, 0.413226290000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.755559530000000, 0.304373020000000, 0.413226290000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.755559530000000, 0.695626980000000, 0.913226290000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.762410420000000, 0.439046680000000, 0.910944050000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.762410420000000, 0.560953320000000, 0.410944050000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.237589580000000, 0.439046680000000, 0.589055950000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.237589580000000, 0.560953320000000, 0.089055950000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.244440470000000, 0.695626980000000, 0.586773710000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.244440470000000, 0.304373020000000, 0.086773710000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.255559530000000, 0.195626980000000, 0.586773710000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.255559530000000, 0.804373020000000, 0.086773710000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.262410420000000, 0.060953320000000, 0.089055950000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.262410420000000, 0.939046680000000, 0.589055950000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 20.990447010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.480633919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.633506540000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.067427610000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333333333333, 0.067427610000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.666666666666667, 0.067427610000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.067427610000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.333333333333333, 0.067427610000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.666666666666667, 0.067427610000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.932572390000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.333333333333333, 0.932572390000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.666666666666667, 0.932572390000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.932572390000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 11 coordinates: [ 0.333333333333333, 0.932572390000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.666666666666667, 0.932572390000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 13 coordinates: [ 0.166666666666667, 0.432572390000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.432572390000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.833333333333333, 0.432572390000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.166666666666667, 0.432572390000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.500000000000000, 0.432572390000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 18 coordinates: [ 0.833333333333333, 0.432572390000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 19 coordinates: [ 0.166666666666667, 0.567427610000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.567427610000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.833333333333333, 0.567427610000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 22 coordinates: [ 0.166666666666667, 0.567427610000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 23 coordinates: [ 0.500000000000000, 0.567427610000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 24 coordinates: [ 0.833333333333333, 0.567427610000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.314531740000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.333333333333333, 0.314531740000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.666666666666667, 0.314531740000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.000000000000000, 0.314531740000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.333333333333333, 0.314531740000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 30 coordinates: [ 0.666666666666667, 0.314531740000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 31 coordinates: [ 0.000000000000000, 0.685468260000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 32 coordinates: [ 0.333333333333333, 0.685468260000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 33 coordinates: [ 0.666666666666667, 0.685468260000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 34 coordinates: [ 0.000000000000000, 0.685468260000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 35 coordinates: [ 0.333333333333333, 0.685468260000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 36 coordinates: [ 0.666666666666667, 0.685468260000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 37 coordinates: [ 0.166666666666667, 0.814531740000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.814531740000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.833333333333333, 0.814531740000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.166666666666667, 0.814531740000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.500000000000000, 0.814531740000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.833333333333333, 0.814531740000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 43 coordinates: [ 0.166666666666667, 0.185468260000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 43 - symbol: Ca # 44 coordinates: [ 0.500000000000000, 0.185468260000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 43 - symbol: Ca # 45 coordinates: [ 0.833333333333333, 0.185468260000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 43 - symbol: Ca # 46 coordinates: [ 0.166666666666667, 0.185468260000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 43 - symbol: Ca # 47 coordinates: [ 0.500000000000000, 0.185468260000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 43 - symbol: Ca # 48 coordinates: [ 0.833333333333333, 0.185468260000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 43 - symbol: I # 49 coordinates: [ 0.245863193333333, 0.060953320000000, 0.205472025000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.579196526666667, 0.060953320000000, 0.205472025000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.912529860000000, 0.060953320000000, 0.205472025000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.245863193333333, 0.060953320000000, 0.705472025000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.579196526666667, 0.060953320000000, 0.705472025000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.912529860000000, 0.060953320000000, 0.705472025000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.245863193333333, 0.939046680000000, 0.455472025000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.579196526666667, 0.939046680000000, 0.455472025000000 ] mass: 126.904470 reduced_to: 55 - 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