# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22f276ad-d31b-4e0f-b1b3-15fb8f44a88e/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 SrSeO3 / Pnma (62) / materials id 555098](https://mdr.nims.go.jp/datasets/501769d6-853f-47be-9439-95b9e2919bca) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 12.483321910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.487869680000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.164198090000000, 0.508715790000000, 0.469842260000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.080106882383521, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.182220070502840, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.226563740330277 ] # c*unit_cell: lattice: - [ 12.483321910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.487869680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.413768940000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.651578790000000, 0.250000000000000, 0.525319460000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.151578790000000, 0.250000000000000, 0.974680540000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.348421210000000, 0.750000000000000, 0.474680540000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.848421210000000, 0.750000000000000, 0.025319460000000 ] mass: 87.620000 reduced_to: 4 - 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symbol: O # 14 coordinates: [ 0.835801910000000, 0.491284210000000, 0.530157740000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.551989410000000, 0.750000000000000, 0.614928450000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.835801910000000, 0.008715790000000, 0.530157740000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.051989410000000, 0.750000000000000, 0.885071550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.664198090000000, 0.508715790000000, 0.030157740000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.164198090000000, 0.991284210000000, 0.469842260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.164198090000000, 0.508715790000000, 0.469842260000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.483321910000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.975739360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.241306819999998 ] # c points: - symbol: Sr # 1 coordinates: [ 0.651578790000000, 0.125000000000000, 0.175106486666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.651578790000000, 0.625000000000000, 0.175106486666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.651578790000000, 0.125000000000000, 0.508439820000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.651578790000000, 0.625000000000000, 0.508439820000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.651578790000000, 0.125000000000000, 0.841773153333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.651578790000000, 0.625000000000000, 0.841773153333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.151578790000000, 0.125000000000000, 0.324893513333333 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.151578790000000, 0.625000000000000, 0.324893513333333 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.151578790000000, 0.125000000000000, 0.658226846666667 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.151578790000000, 0.625000000000000, 0.658226846666667 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 11 coordinates: [ 0.151578790000000, 0.125000000000000, 0.991560180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.151578790000000, 0.625000000000000, 0.991560180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 13 coordinates: [ 0.348421210000000, 0.375000000000000, 0.158226846666667 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.348421210000000, 0.875000000000000, 0.158226846666667 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.348421210000000, 0.375000000000000, 0.491560180000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.348421210000000, 0.875000000000000, 0.491560180000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.348421210000000, 0.375000000000000, 0.824893513333333 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 18 coordinates: [ 0.348421210000000, 0.875000000000000, 0.824893513333333 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 19 coordinates: [ 0.848421210000000, 0.375000000000000, 0.008439820000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.848421210000000, 0.875000000000000, 0.008439820000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.848421210000000, 0.375000000000000, 0.341773153333333 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 22 coordinates: [ 0.848421210000000, 0.875000000000000, 0.341773153333333 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 23 coordinates: [ 0.848421210000000, 0.375000000000000, 0.675106486666667 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 24 coordinates: [ 0.848421210000000, 0.875000000000000, 0.675106486666667 ] mass: 87.620000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.923271880000000, 0.125000000000000, 0.165877303333333 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.923271880000000, 0.625000000000000, 0.165877303333333 ] mass: 78.960000 reduced_to: 25 - 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symbol: O # 72 coordinates: [ 0.448010590000000, 0.625000000000000, 0.795023850000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.664198090000000, 0.495642105000000, 0.010052580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.664198090000000, 0.995642105000000, 0.010052580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.664198090000000, 0.495642105000000, 0.343385913333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.664198090000000, 0.995642105000000, 0.343385913333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.664198090000000, 0.495642105000000, 0.676719246666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.664198090000000, 0.995642105000000, 0.676719246666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.835801910000000, 0.245642105000000, 0.176719246666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.835801910000000, 0.745642105000000, 0.176719246666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.835801910000000, 0.245642105000000, 0.510052580000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.835801910000000, 0.745642105000000, 0.510052580000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.835801910000000, 0.245642105000000, 0.843385913333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.835801910000000, 0.745642105000000, 0.843385913333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.551989410000000, 0.375000000000000, 0.204976150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.551989410000000, 0.875000000000000, 0.204976150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.551989410000000, 0.375000000000000, 0.538309483333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.551989410000000, 0.875000000000000, 0.538309483333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.551989410000000, 0.375000000000000, 0.871642816666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.551989410000000, 0.875000000000000, 0.871642816666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.835801910000000, 0.004357895000000, 0.176719246666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.835801910000000, 0.504357895000000, 0.176719246666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.835801910000000, 0.004357895000000, 0.510052580000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.835801910000000, 0.504357895000000, 0.510052580000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.835801910000000, 0.004357895000000, 0.843385913333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.835801910000000, 0.504357895000000, 0.843385913333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.051989410000000, 0.375000000000000, 0.295023850000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.051989410000000, 0.875000000000000, 0.295023850000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.051989410000000, 0.375000000000000, 0.628357183333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.051989410000000, 0.875000000000000, 0.628357183333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.051989410000000, 0.375000000000000, 0.961690516666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.051989410000000, 0.875000000000000, 0.961690516666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.664198090000000, 0.254357895000000, 0.010052580000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.664198090000000, 0.754357895000000, 0.010052580000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.664198090000000, 0.254357895000000, 0.343385913333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.664198090000000, 0.754357895000000, 0.343385913333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 107 coordinates: [ 0.664198090000000, 0.254357895000000, 0.676719246666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 108 coordinates: [ 0.664198090000000, 0.754357895000000, 0.676719246666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.164198090000000, 0.495642105000000, 0.156614086666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.164198090000000, 0.995642105000000, 0.156614086666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.164198090000000, 0.495642105000000, 0.489947420000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.164198090000000, 0.995642105000000, 0.489947420000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.164198090000000, 0.495642105000000, 0.823280753333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.164198090000000, 0.995642105000000, 0.823280753333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.164198090000000, 0.254357895000000, 0.156614086666667 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.164198090000000, 0.754357895000000, 0.156614086666667 ] mass: 15.999400 reduced_to: 115 - 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