# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10fccc8a-8e13-4b3a-931a-5833fe3f8e21/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 Cs2SeO4 / Pnma (62) / materials id 562442](https://mdr.nims.go.jp/datasets/9b67845b-8bc0-41f7-8b93-5d27dd835ef7) ## 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: - [ 8.347168590000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.395622180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.230596430000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.172614880000000, 0.750000000000000, 0.089500610000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.989684760000000, 0.750000000000000, 0.703162780000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.010315240000000, 0.250000000000000, 0.296837220000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.510315240000000, 0.250000000000000, 0.203162780000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.489684760000000, 0.750000000000000, 0.796837220000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.827385120000000, 0.250000000000000, 0.910499390000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.672614880000000, 0.750000000000000, 0.410499390000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.327385120000000, 0.250000000000000, 0.589500610000000 ] mass: 132.905452 - symbol: Se # 9 coordinates: [ 0.266885480000000, 0.250000000000000, 0.919595820000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.733114520000000, 0.750000000000000, 0.080404180000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.233114520000000, 0.750000000000000, 0.419595820000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.766885480000000, 0.250000000000000, 0.580404180000000 ] mass: 78.960000 - symbol: O # 13 coordinates: [ 0.533760050000000, 0.750000000000000, 0.084275210000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.696648070000000, 0.463326690000000, 0.648736220000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.196648070000000, 0.036673310000000, 0.851263780000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.700069500000000, 0.250000000000000, 0.439796260000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.033760050000000, 0.750000000000000, 0.415724790000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.803351930000000, 0.536673310000000, 0.148736220000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.803351930000000, 0.963326690000000, 0.148736220000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.303351930000000, 0.963326690000000, 0.351263780000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.299930500000000, 0.750000000000000, 0.560203740000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.196648070000000, 0.463326690000000, 0.851263780000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.696648070000000, 0.036673310000000, 0.648736220000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.200069500000000, 0.250000000000000, 0.060203740000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.966239950000000, 0.250000000000000, 0.584275210000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.799930500000000, 0.750000000000000, 0.939796260000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.303351930000000, 0.536673310000000, 0.351263780000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.466239950000000, 0.250000000000000, 0.915724790000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.119801102519723, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.156356953530985, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089042465930725 ] # c*unit_cell: lattice: - [ 8.347168590000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.395622180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.230596430000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.172614880000000, 0.750000000000000, 0.089500610000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.989684760000000, 0.750000000000000, 0.703162780000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.010315240000000, 0.250000000000000, 0.296837220000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.510315240000000, 0.250000000000000, 0.203162780000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.489684760000000, 0.750000000000000, 0.796837220000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.827385120000000, 0.250000000000000, 0.910499390000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.672614880000000, 0.750000000000000, 0.410499390000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.327385120000000, 0.250000000000000, 0.589500610000000 ] mass: 132.905452 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.266885480000000, 0.250000000000000, 0.919595820000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.733114520000000, 0.750000000000000, 0.080404180000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.233114520000000, 0.750000000000000, 0.419595820000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.766885480000000, 0.250000000000000, 0.580404180000000 ] mass: 78.960000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.533760050000000, 0.750000000000000, 0.084275210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.696648070000000, 0.463326690000000, 0.648736220000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.196648070000000, 0.036673310000000, 0.851263780000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.700069500000000, 0.250000000000000, 0.439796260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.033760050000000, 0.750000000000000, 0.415724790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.803351930000000, 0.536673310000000, 0.148736220000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.803351930000000, 0.963326690000000, 0.148736220000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.303351930000000, 0.963326690000000, 0.351263780000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.299930500000000, 0.750000000000000, 0.560203740000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.196648070000000, 0.463326690000000, 0.851263780000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.696648070000000, 0.036673310000000, 0.648736220000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.200069500000000, 0.250000000000000, 0.060203740000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.966239950000000, 0.250000000000000, 0.584275210000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.799930500000000, 0.750000000000000, 0.939796260000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.303351930000000, 0.536673310000000, 0.351263780000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.466239950000000, 0.250000000000000, 0.915724790000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 16.694337180000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.791244360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.230596430000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.086307440000000, 0.375000000000000, 0.089500610000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.586307440000000, 0.375000000000000, 0.089500610000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.086307440000000, 0.875000000000000, 0.089500610000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.586307440000000, 0.875000000000000, 0.089500610000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.494842380000000, 0.375000000000000, 0.703162780000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.994842380000000, 0.375000000000000, 0.703162780000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.494842380000000, 0.875000000000000, 0.703162780000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.994842380000000, 0.875000000000000, 0.703162780000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.005157620000000, 0.125000000000000, 0.296837220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.505157620000000, 0.125000000000000, 0.296837220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.005157620000000, 0.625000000000000, 0.296837220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.505157620000000, 0.625000000000000, 0.296837220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.255157620000000, 0.125000000000000, 0.203162780000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.755157620000000, 0.125000000000000, 0.203162780000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.255157620000000, 0.625000000000000, 0.203162780000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.755157620000000, 0.625000000000000, 0.203162780000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.244842380000000, 0.375000000000000, 0.796837220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.744842380000000, 0.375000000000000, 0.796837220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.244842380000000, 0.875000000000000, 0.796837220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.744842380000000, 0.875000000000000, 0.796837220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.413692560000000, 0.125000000000000, 0.910499390000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.913692560000000, 0.125000000000000, 0.910499390000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.413692560000000, 0.625000000000000, 0.910499390000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.913692560000000, 0.625000000000000, 0.910499390000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.336307440000000, 0.375000000000000, 0.410499390000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.836307440000000, 0.375000000000000, 0.410499390000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.336307440000000, 0.875000000000000, 0.410499390000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.836307440000000, 0.875000000000000, 0.410499390000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.163692560000000, 0.125000000000000, 0.589500610000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.663692560000000, 0.125000000000000, 0.589500610000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.163692560000000, 0.625000000000000, 0.589500610000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.663692560000000, 0.625000000000000, 0.589500610000000 ] mass: 132.905452 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.133442740000000, 0.125000000000000, 0.919595820000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.633442740000000, 0.125000000000000, 0.919595820000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.133442740000000, 0.625000000000000, 0.919595820000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.633442740000000, 0.625000000000000, 0.919595820000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.366557260000000, 0.375000000000000, 0.080404180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.866557260000000, 0.375000000000000, 0.080404180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.366557260000000, 0.875000000000000, 0.080404180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.866557260000000, 0.875000000000000, 0.080404180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.116557260000000, 0.375000000000000, 0.419595820000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.616557260000000, 0.375000000000000, 0.419595820000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.116557260000000, 0.875000000000000, 0.419595820000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.616557260000000, 0.875000000000000, 0.419595820000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.383442740000000, 0.125000000000000, 0.580404180000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.883442740000000, 0.125000000000000, 0.580404180000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.383442740000000, 0.625000000000000, 0.580404180000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.883442740000000, 0.625000000000000, 0.580404180000000 ] mass: 78.960000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.266880025000000, 0.375000000000000, 0.084275210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.766880025000000, 0.375000000000000, 0.084275210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.266880025000000, 0.875000000000000, 0.084275210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.766880025000000, 0.875000000000000, 0.084275210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.348324035000000, 0.231663345000000, 0.648736220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.848324035000000, 0.231663345000000, 0.648736220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.348324035000000, 0.731663345000000, 0.648736220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.848324035000000, 0.731663345000000, 0.648736220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.098324035000000, 0.018336655000000, 0.851263780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.598324035000000, 0.018336655000000, 0.851263780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.098324035000000, 0.518336655000000, 0.851263780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.598324035000000, 0.518336655000000, 0.851263780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.350034750000000, 0.125000000000000, 0.439796260000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.850034750000000, 0.125000000000000, 0.439796260000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.350034750000000, 0.625000000000000, 0.439796260000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.850034750000000, 0.625000000000000, 0.439796260000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.016880025000000, 0.375000000000000, 0.415724790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.516880025000000, 0.375000000000000, 0.415724790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.016880025000000, 0.875000000000000, 0.415724790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.516880025000000, 0.875000000000000, 0.415724790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.401675965000000, 0.268336655000000, 0.148736220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.901675965000000, 0.268336655000000, 0.148736220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.401675965000000, 0.768336655000000, 0.148736220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.901675965000000, 0.768336655000000, 0.148736220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.401675965000000, 0.481663345000000, 0.148736220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.901675965000000, 0.481663345000000, 0.148736220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.401675965000000, 0.981663345000000, 0.148736220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.901675965000000, 0.981663345000000, 0.148736220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.151675965000000, 0.481663345000000, 0.351263780000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.651675965000000, 0.481663345000000, 0.351263780000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.151675965000000, 0.981663345000000, 0.351263780000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.651675965000000, 0.981663345000000, 0.351263780000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.149965250000000, 0.375000000000000, 0.560203740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.649965250000000, 0.375000000000000, 0.560203740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.149965250000000, 0.875000000000000, 0.560203740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.649965250000000, 0.875000000000000, 0.560203740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.098324035000000, 0.231663345000000, 0.851263780000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.598324035000000, 0.231663345000000, 0.851263780000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.098324035000000, 0.731663345000000, 0.851263780000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.598324035000000, 0.731663345000000, 0.851263780000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.348324035000000, 0.018336655000000, 0.648736220000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.848324035000000, 0.018336655000000, 0.648736220000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.348324035000000, 0.518336655000000, 0.648736220000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.848324035000000, 0.518336655000000, 0.648736220000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.100034750000000, 0.125000000000000, 0.060203740000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.600034750000000, 0.125000000000000, 0.060203740000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.100034750000000, 0.625000000000000, 0.060203740000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.600034750000000, 0.625000000000000, 0.060203740000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.483119975000000, 0.125000000000000, 0.584275210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.983119975000000, 0.125000000000000, 0.584275210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.483119975000000, 0.625000000000000, 0.584275210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.983119975000000, 0.625000000000000, 0.584275210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.399965250000000, 0.375000000000000, 0.939796260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.899965250000000, 0.375000000000000, 0.939796260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.399965250000000, 0.875000000000000, 0.939796260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.899965250000000, 0.875000000000000, 0.939796260000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.151675965000000, 0.268336655000000, 0.351263780000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.651675965000000, 0.268336655000000, 0.351263780000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.151675965000000, 0.768336655000000, 0.351263780000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.651675965000000, 0.768336655000000, 0.351263780000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.233119975000000, 0.125000000000000, 0.915724790000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.733119975000000, 0.125000000000000, 0.915724790000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.233119975000000, 0.625000000000000, 0.915724790000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.733119975000000, 0.625000000000000, 0.915724790000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.434468750000000, 0.000000000000000, -0.005722510000000 ] - [ 0.000000000000000, 1.353612980000000, 0.000000000000000 ] - [ 0.034969520000000, 0.000000000000000, 1.272964520000000 ]- # 2 (Cs) - [ 1.371692950000000, 0.000000000000000, -0.011832500000000 ] - [ 0.000000000000000, 1.416551030000000, 0.000000000000000 ] - [ 0.001554200000000, 0.000000000000000, 1.458841440000000 ]- # 3 (Cs) - [ 1.371692950000000, 0.000000000000000, -0.011832500000000 ] - [ 0.000000000000000, 1.416551030000000, 0.000000000000000 ] - [ 0.001554200000000, 0.000000000000000, 1.458841440000000 ]- # 4 (Cs) - [ 1.371692950000000, 0.000000000000000, 0.011832500000000 ] - [ 0.000000000000000, 1.416551030000000, 0.000000000000000 ] - [ -0.001554200000000, 0.000000000000000, 1.458841440000000 ]- # 5 (Cs) - [ 1.371692950000000, 0.000000000000000, 0.011832500000000 ] - 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