# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cee5f659-6b51-4213-8fdb-f19d36a09991/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 Cs2ZrSe3 / Cmcm (63) / materials id 9856](https://mdr.nims.go.jp/datasets/3b7ad039-4022-429f-80ee-bc827392a296) ## 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: "Cmcm" number: 63 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.516324285000000, -4.713826890000000, 0.000000000000000 ] # a - [ 6.516324285000000, 4.713826890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.069305640000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.345146260000000, 0.654853740000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.654853740000000, 0.345146260000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.138380320000000, 0.138380320000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.138380320000000, 0.138380320000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.861619680000000, 0.861619680000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.861619680000000, 0.861619680000000, 0.000000000000000 ] mass: 78.960000 - symbol: Zr # 7 coordinates: [ 0.917485450000000, 0.082514550000000, 0.250000000000000 ] mass: 91.224000 - symbol: Zr # 8 coordinates: [ 0.082514550000000, 0.917485450000000, 0.750000000000000 ] mass: 91.224000 - symbol: Cs # 9 coordinates: [ 0.490953740000000, 0.818451320000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.509046260000000, 0.181548680000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.818451320000000, 0.490953740000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.181548680000000, 0.509046260000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.076730374077754, -0.106070929558468, 0.000000000000000 ] # a* - [ 0.076730374077754, 0.106070929558468, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141456608459781 ] # c*unit_cell: lattice: - [ 13.032648569999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.427653780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.069305640000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.654853740000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.345146260000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.638380320000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.638380320000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.361619680000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.361619680000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.154853740000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.845146260000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 9 coordinates: [ 0.138380320000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 10 coordinates: [ 0.138380320000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 11 coordinates: [ 0.861619680000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.861619680000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Zr # 13 coordinates: [ 0.000000000000000, 0.082514550000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 14 coordinates: [ 0.000000000000000, 0.917485450000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 14 - symbol: Zr # 15 coordinates: [ 0.500000000000000, 0.582514550000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 16 coordinates: [ 0.500000000000000, 0.417485450000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 14 - symbol: Cs # 17 coordinates: [ 0.154702530000000, 0.663748790000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.845297470000000, 0.336251210000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.154702530000000, 0.336251210000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.845297470000000, 0.663748790000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.654702530000000, 0.163748790000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.345297470000000, 0.836251210000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 23 coordinates: [ 0.654702530000000, 0.836251210000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.345297470000000, 0.163748790000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 20supercell: lattice: - [ 13.032648569999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.855307560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.138611279999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.327426870000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.827426870000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.327426870000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.827426870000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.172573130000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.672573130000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.172573130000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.672573130000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 9 coordinates: [ 0.638380320000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.638380320000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.638380320000000, 0.250000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.638380320000000, 0.750000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.638380320000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.638380320000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.638380320000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.638380320000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.361619680000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.361619680000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.361619680000000, 0.250000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.361619680000000, 0.750000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.361619680000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.361619680000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.361619680000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.361619680000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.500000000000000, 0.077426870000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.500000000000000, 0.577426870000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 27 coordinates: [ 0.500000000000000, 0.077426870000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 28 coordinates: [ 0.500000000000000, 0.577426870000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 29 coordinates: [ 0.500000000000000, 0.422573130000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.922573130000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.422573130000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.922573130000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 33 coordinates: [ 0.138380320000000, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 34 coordinates: [ 0.138380320000000, 0.500000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 35 coordinates: [ 0.138380320000000, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 36 coordinates: [ 0.138380320000000, 0.500000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 37 coordinates: [ 0.138380320000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 38 coordinates: [ 0.138380320000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 39 coordinates: [ 0.138380320000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 40 coordinates: [ 0.138380320000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 41 coordinates: [ 0.861619680000000, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 42 coordinates: [ 0.861619680000000, 0.500000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 43 coordinates: [ 0.861619680000000, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 44 coordinates: [ 0.861619680000000, 0.500000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 45 coordinates: [ 0.861619680000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 46 coordinates: [ 0.861619680000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 47 coordinates: [ 0.861619680000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 48 coordinates: [ 0.861619680000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Zr # 49 coordinates: [ 0.000000000000000, 0.041257275000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 50 coordinates: [ 0.000000000000000, 0.541257275000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 51 coordinates: [ 0.000000000000000, 0.041257275000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 52 coordinates: [ 0.000000000000000, 0.541257275000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 53 coordinates: [ 0.000000000000000, 0.458742725000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 53 - symbol: Zr # 54 coordinates: [ 0.000000000000000, 0.958742725000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 53 - symbol: Zr # 55 coordinates: [ 0.000000000000000, 0.458742725000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 53 - symbol: Zr # 56 coordinates: [ 0.000000000000000, 0.958742725000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 53 - symbol: Zr # 57 coordinates: [ 0.500000000000000, 0.291257275000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 58 coordinates: [ 0.500000000000000, 0.791257275000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 59 coordinates: [ 0.500000000000000, 0.291257275000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 60 coordinates: [ 0.500000000000000, 0.791257275000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 61 coordinates: [ 0.500000000000000, 0.208742725000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 53 - symbol: Zr # 62 coordinates: [ 0.500000000000000, 0.708742725000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 53 - symbol: Zr # 63 coordinates: [ 0.500000000000000, 0.208742725000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 53 - symbol: Zr # 64 coordinates: [ 0.500000000000000, 0.708742725000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 53 - symbol: Cs # 65 coordinates: [ 0.154702530000000, 0.331874395000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.154702530000000, 0.831874395000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.154702530000000, 0.331874395000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.154702530000000, 0.831874395000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.845297470000000, 0.168125605000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.845297470000000, 0.668125605000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.845297470000000, 0.168125605000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.845297470000000, 0.668125605000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 73 coordinates: [ 0.154702530000000, 0.168125605000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.154702530000000, 0.668125605000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.154702530000000, 0.168125605000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.154702530000000, 0.668125605000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.845297470000000, 0.331874395000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.845297470000000, 0.831874395000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.845297470000000, 0.331874395000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 80 coordinates: [ 0.845297470000000, 0.831874395000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.654702530000000, 0.081874395000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 82 coordinates: [ 0.654702530000000, 0.581874395000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 83 coordinates: [ 0.654702530000000, 0.081874395000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 84 coordinates: [ 0.654702530000000, 0.581874395000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 85 coordinates: [ 0.345297470000000, 0.418125605000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 86 coordinates: [ 0.345297470000000, 0.918125605000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 87 coordinates: [ 0.345297470000000, 0.418125605000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 88 coordinates: [ 0.345297470000000, 0.918125605000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 89 coordinates: [ 0.654702530000000, 0.418125605000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 90 coordinates: [ 0.654702530000000, 0.918125605000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 91 coordinates: [ 0.654702530000000, 0.418125605000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 92 coordinates: [ 0.654702530000000, 0.918125605000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 93 coordinates: [ 0.345297470000000, 0.081874395000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 94 coordinates: [ 0.345297470000000, 0.581874395000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 95 coordinates: [ 0.345297470000000, 0.081874395000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 96 coordinates: [ 0.345297470000000, 0.581874395000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 77born_effective_charge:- # 1 (Se) - [ -1.048788620000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.396314830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.149431220000000 ]- # 2 (Se) - [ -1.048788620000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.396314830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.149431220000000 ]- # 3 (Se) - [ -1.838283180000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.010812750000000, 0.456650230000000 ] - [ 0.000000000000000, 1.824186540000000, -4.752342220000000 ]- # 4 (Se) - [ -1.838283180000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.010812750000000, -0.456650230000000 ] - [ -0.000000000000000, -1.824186539999999, -4.752342220000000 ]- # 5 (Se) - [ -1.838283180000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.010812750000000, 0.456650230000000 ] - [ 0.000000000000000, 1.824186539999999, -4.752342220000000 ]- # 6 (Se) - [ -1.838283180000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.010812750000000, -0.456650230000000 ] - [ -0.000000000000000, -1.824186539999999, -4.752342220000000 ]- # 7 (Zr) - [ 1.928762900000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.440250050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.988057770000001 ]- # 8 (Zr) - [ 1.928762900000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.440250050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.988057770000002 ]- # 9 (Cs) - [ 1.398296040000000, -0.386795020000000, 0.000000000000000 ] - [ -0.192151540000000, 1.488845140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.333028950000000 ]- # 10 (Cs) - [ 1.398296040000000, -0.386795020000000, 0.000000000000000 ] - [ -0.192151540000000, 1.488845140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.333028950000000 ]- # 11 (Cs) - [ 1.398296040000000, 0.386795020000000, 0.000000000000000 ] - [ 0.192151540000000, 1.488845140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.333028950000000 ]- # 12 (Cs) - [ 1.398296040000000, 0.386795020000000, 0.000000000000000 ] - [ 0.192151540000000, 1.488845140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.333028950000000 ]dielectric_constant: - [ 4.204644660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.815706840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.362698210000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0101615100000000, 0.0072242500000000, 0.0000000000000000 ] - [ -0.0000655600000000, 0.0069781600000000, 0.0000000000000000 ] - [ -0.0002428000000000, 0.0069846100000000, 0.0000000000000000 ] - [ 0.0000022900000000, 0.0069792600000000, 0.0000000000000000 ] - [ -0.0002977500000000, -0.0069815900000000, -0.0000009000000000 ] - [ -0.0002911000000000, -0.0069836500000000, 0.0000007300000000 ] - [ -0.0002977500000000, -0.0069815900000000, 0.0000009000000000 ] - [ -0.0002911000000000, -0.0069836500000000, -0.0000007300000000 ] - [ -0.0289496000000000, 0.0001807100000000, 0.0001502100000000 ] - [ -0.0298345600000000, -0.0000112600000000, 0.0000096800000000 ] - [ -0.0296644400000000, 0.0000234700000000, -0.0000598500000000 ] - [ -0.0298740500000000, -0.0000080200000000, -0.0000042600000000 ] - [ -0.0296644400000000, 0.0000234700000000, 0.0000598500000000 ] - [ -0.0298740500000000, -0.0000080200000000, 0.0000042600000000 ] - [ -0.0289496000000000, 0.0001807100000000, -0.0001502100000000 ] - 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