# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eaf1c6a5-75ce-48a3-ab72-84fc7bb07ec6/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 Na2Zn2O3 / P4_32_12 (96) / materials id 554845](https://mdr.nims.go.jp/datasets/4a099641-ad5d-45c5-aa91-d8ad5e71c76b) ## 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: "P4_32_12" number: 96 Hall_symbol: "P 4nw 2abw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.174029100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.174029100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.397847029999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.746383380000000, 0.533511800000000, 0.645051020000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.966488200000000, 0.246383380000000, 0.395051020000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.466488200000000, 0.253616620000000, 0.854948980000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.253616620000000, 0.466488200000000, 0.145051020000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.033511800000000, 0.753616620000000, 0.895051020000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.753616620000000, 0.033511800000000, 0.104948980000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.533511800000000, 0.746383380000000, 0.354948980000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.246383380000000, 0.966488200000000, 0.604948980000000 ] mass: 22.989769 - symbol: Zn # 9 coordinates: [ 0.256568450000000, 0.455936750000000, 0.614641010000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.044063250000000, 0.756568450000000, 0.364641010000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.455936750000000, 0.256568450000000, 0.385358990000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.756568450000000, 0.044063250000000, 0.635358990000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.243431550000000, 0.955936750000000, 0.135358990000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.544063250000000, 0.743431550000000, 0.885358990000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.955936750000000, 0.243431550000000, 0.864641010000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.743431550000000, 0.544063250000000, 0.114641010000000 ] mass: 65.380000 - symbol: O # 17 coordinates: [ 0.323091670000000, 0.676908330000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.242041770000000, 0.514097650000000, 0.407515090000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.485902350000000, 0.757958230000000, 0.092484910000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.757958230000000, 0.485902350000000, 0.907515090000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.676908330000000, 0.323091670000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.985902350000000, 0.742041770000000, 0.157515090000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.823091670000000, 0.823091670000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.514097650000000, 0.242041770000000, 0.592484910000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.014097650000000, 0.257958230000000, 0.657515090000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.257958230000000, 0.014097650000000, 0.342484910000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.742041770000000, 0.985902350000000, 0.842484910000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.176908330000000, 0.176908330000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.161968786314920, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.161968786314920, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106407350194973 ] # c*unit_cell: lattice: - [ 6.174029100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.174029100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.397847029999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.746383380000000, 0.533511800000000, 0.645051020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.966488200000000, 0.246383380000000, 0.395051020000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.466488200000000, 0.253616620000000, 0.854948980000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.253616620000000, 0.466488200000000, 0.145051020000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.033511800000000, 0.753616620000000, 0.895051020000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.753616620000000, 0.033511800000000, 0.104948980000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.533511800000000, 0.746383380000000, 0.354948980000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.246383380000000, 0.966488200000000, 0.604948980000000 ] mass: 22.989769 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.256568450000000, 0.455936750000000, 0.614641010000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.044063250000000, 0.756568450000000, 0.364641010000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.455936750000000, 0.256568450000000, 0.385358990000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.756568450000000, 0.044063250000000, 0.635358990000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.243431550000000, 0.955936750000000, 0.135358990000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.544063250000000, 0.743431550000000, 0.885358990000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.955936750000000, 0.243431550000000, 0.864641010000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.743431550000000, 0.544063250000000, 0.114641010000000 ] mass: 65.380000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.323091670000000, 0.676908330000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.242041770000000, 0.514097650000000, 0.407515090000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.485902350000000, 0.757958230000000, 0.092484910000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.757958230000000, 0.485902350000000, 0.907515090000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.676908330000000, 0.323091670000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.985902350000000, 0.742041770000000, 0.157515090000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.823091670000000, 0.823091670000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.514097650000000, 0.242041770000000, 0.592484910000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.014097650000000, 0.257958230000000, 0.657515090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.257958230000000, 0.014097650000000, 0.342484910000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.742041770000000, 0.985902350000000, 0.842484910000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.176908330000000, 0.176908330000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 12.348058200000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.348058200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.397847029999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.373191690000000, 0.266755900000000, 0.645051020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.873191690000000, 0.266755900000000, 0.645051020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.373191690000000, 0.766755900000000, 0.645051020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.873191690000000, 0.766755900000000, 0.645051020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.483244100000000, 0.123191690000000, 0.395051020000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.983244100000000, 0.123191690000000, 0.395051020000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.483244100000000, 0.623191690000000, 0.395051020000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.983244100000000, 0.623191690000000, 0.395051020000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.233244100000000, 0.126808310000000, 0.854948980000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.733244100000000, 0.126808310000000, 0.854948980000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.233244100000000, 0.626808310000000, 0.854948980000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.733244100000000, 0.626808310000000, 0.854948980000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.126808310000000, 0.233244100000000, 0.145051020000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.626808310000000, 0.233244100000000, 0.145051020000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.126808310000000, 0.733244100000000, 0.145051020000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.626808310000000, 0.733244100000000, 0.145051020000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.016755900000000, 0.376808310000000, 0.895051020000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.516755900000000, 0.376808310000000, 0.895051020000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.016755900000000, 0.876808310000000, 0.895051020000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.516755900000000, 0.876808310000000, 0.895051020000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.376808310000000, 0.016755900000000, 0.104948980000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.876808310000000, 0.016755900000000, 0.104948980000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.376808310000000, 0.516755900000000, 0.104948980000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.876808310000000, 0.516755900000000, 0.104948980000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.266755900000000, 0.373191690000000, 0.354948980000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.766755900000000, 0.373191690000000, 0.354948980000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.266755900000000, 0.873191690000000, 0.354948980000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.766755900000000, 0.873191690000000, 0.354948980000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.123191690000000, 0.483244100000000, 0.604948980000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.623191690000000, 0.483244100000000, 0.604948980000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.123191690000000, 0.983244100000000, 0.604948980000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.623191690000000, 0.983244100000000, 0.604948980000000 ] mass: 22.989769 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.128284225000000, 0.227968375000000, 0.614641010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.628284225000000, 0.227968375000000, 0.614641010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.128284225000000, 0.727968375000000, 0.614641010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.628284225000000, 0.727968375000000, 0.614641010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.022031625000000, 0.378284225000000, 0.364641010000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.522031625000000, 0.378284225000000, 0.364641010000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.022031625000000, 0.878284225000000, 0.364641010000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.522031625000000, 0.878284225000000, 0.364641010000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.227968375000000, 0.128284225000000, 0.385358990000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.727968375000000, 0.128284225000000, 0.385358990000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.227968375000000, 0.628284225000000, 0.385358990000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.727968375000000, 0.628284225000000, 0.385358990000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.378284225000000, 0.022031625000000, 0.635358990000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.878284225000000, 0.022031625000000, 0.635358990000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.378284225000000, 0.522031625000000, 0.635358990000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.878284225000000, 0.522031625000000, 0.635358990000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 49 coordinates: [ 0.121715775000000, 0.477968375000000, 0.135358990000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.621715775000000, 0.477968375000000, 0.135358990000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.121715775000000, 0.977968375000000, 0.135358990000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.621715775000000, 0.977968375000000, 0.135358990000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.272031625000000, 0.371715775000000, 0.885358990000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 54 coordinates: [ 0.772031625000000, 0.371715775000000, 0.885358990000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 55 coordinates: [ 0.272031625000000, 0.871715775000000, 0.885358990000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 56 coordinates: [ 0.772031625000000, 0.871715775000000, 0.885358990000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 57 coordinates: [ 0.477968375000000, 0.121715775000000, 0.864641010000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 58 coordinates: [ 0.977968375000000, 0.121715775000000, 0.864641010000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 59 coordinates: [ 0.477968375000000, 0.621715775000000, 0.864641010000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 60 coordinates: [ 0.977968375000000, 0.621715775000000, 0.864641010000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 61 coordinates: [ 0.371715775000000, 0.272031625000000, 0.114641010000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 62 coordinates: [ 0.871715775000000, 0.272031625000000, 0.114641010000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 63 coordinates: [ 0.371715775000000, 0.772031625000000, 0.114641010000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 64 coordinates: [ 0.871715775000000, 0.772031625000000, 0.114641010000000 ] mass: 65.380000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.161545835000000, 0.338454165000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.661545835000000, 0.338454165000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.161545835000000, 0.838454165000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.661545835000000, 0.838454165000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.121020885000000, 0.257048825000000, 0.407515090000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.621020885000000, 0.257048825000000, 0.407515090000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.121020885000000, 0.757048825000000, 0.407515090000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.621020885000000, 0.757048825000000, 0.407515090000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.242951175000000, 0.378979115000000, 0.092484910000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.742951175000000, 0.378979115000000, 0.092484910000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.242951175000000, 0.878979115000000, 0.092484910000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.742951175000000, 0.878979115000000, 0.092484910000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.378979115000000, 0.242951175000000, 0.907515090000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.878979115000000, 0.242951175000000, 0.907515090000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.378979115000000, 0.742951175000000, 0.907515090000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.878979115000000, 0.742951175000000, 0.907515090000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.338454165000000, 0.161545835000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.838454165000000, 0.161545835000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.338454165000000, 0.661545835000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.838454165000000, 0.661545835000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.492951175000000, 0.371020885000000, 0.157515090000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.992951175000000, 0.371020885000000, 0.157515090000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.492951175000000, 0.871020885000000, 0.157515090000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.992951175000000, 0.871020885000000, 0.157515090000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.411545835000000, 0.411545835000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.911545835000000, 0.411545835000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.411545835000000, 0.911545835000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.911545835000000, 0.911545835000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.257048825000000, 0.121020885000000, 0.592484910000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.757048825000000, 0.121020885000000, 0.592484910000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.257048825000000, 0.621020885000000, 0.592484910000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.757048825000000, 0.621020885000000, 0.592484910000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.007048825000000, 0.128979115000000, 0.657515090000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.507048825000000, 0.128979115000000, 0.657515090000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.007048825000000, 0.628979115000000, 0.657515090000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.507048825000000, 0.628979115000000, 0.657515090000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.128979115000000, 0.007048825000000, 0.342484910000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.628979115000000, 0.007048825000000, 0.342484910000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.128979115000000, 0.507048825000000, 0.342484910000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.628979115000000, 0.507048825000000, 0.342484910000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.371020885000000, 0.492951175000000, 0.842484910000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.871020885000000, 0.492951175000000, 0.842484910000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.371020885000000, 0.992951175000000, 0.842484910000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.871020885000000, 0.992951175000000, 0.842484910000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.088454165000000, 0.088454165000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.588454165000000, 0.088454165000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.088454165000000, 0.588454165000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.588454165000000, 0.588454165000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.037234800000000, 0.040826490000000, -0.033540170000000 ] - [ -0.003729270000000, 1.058221770000000, -0.038395580000000 ] - [ 0.036050600000000, -0.002040210000000, 1.037892030000000 ]- # 2 (Na) - [ 1.058221770000000, 0.003729270000000, 0.038395580000000 ] - [ -0.040826490000000, 1.037234800000000, -0.033540170000000 ] - [ 0.002040210000000, 0.036050600000000, 1.037892030000000 ]- # 3 (Na) - [ 1.058221770000000, -0.003729270000000, -0.038395580000000 ] - [ 0.040826490000000, 1.037234800000000, -0.033540170000000 ] - [ -0.002040210000000, 0.036050600000000, 1.037892030000000 ]- # 4 (Na) - [ 1.037234800000000, 0.040826490000000, 0.033540170000000 ] - [ -0.003729270000000, 1.058221770000000, 0.038395580000000 ] - [ -0.036050600000000, 0.002040210000000, 1.037892030000000 ]- # 5 (Na) - [ 1.058221770000000, 0.003729270000000, -0.038395580000000 ] - [ -0.040826490000000, 1.037234800000000, 0.033540170000000 ] - [ -0.002040210000000, -0.036050600000000, 1.037892030000000 ]- # 6 (Na) - [ 1.037234800000000, -0.040826490000000, -0.033540170000000 ] - [ 0.003729270000000, 1.058221770000000, 0.038395580000000 ] - [ 0.036050600000000, 0.002040210000000, 1.037892030000000 ]- # 7 (Na) - [ 1.058221770000000, -0.003729270000000, 0.038395580000000 ] - [ 0.040826490000000, 1.037234800000000, 0.033540170000000 ] - [ 0.002040210000000, -0.036050600000000, 1.037892030000000 ]- # 8 (Na) - [ 1.037234800000000, -0.040826490000000, 0.033540170000000 ] - [ 0.003729270000000, 1.058221770000000, -0.038395580000000 ] - [ -0.036050600000000, -0.002040210000000, 1.037892030000000 ]- # 9 (Zn) - [ 1.986014550000000, 0.318715100000000, 0.055581630000000 ] - [ 0.125672050000000, 1.974210680000000, 0.033207730000000 ] - [ -0.269259000000000, 0.230299350000000, 2.084618380000000 ]- # 10 (Zn) - [ 1.974210680000000, -0.125672050000000, -0.033207730000000 ] - [ -0.318715100000000, 1.986014550000000, 0.055581630000000 ] - [ -0.230299350000000, -0.269259000000000, 2.084618380000000 ]- # 11 (Zn) - [ 1.974210680000000, 0.125672050000000, -0.033207730000000 ] - [ 0.318715100000000, 1.986014550000000, -0.055581630000000 ] - [ -0.230299350000000, 0.269259000000000, 2.084618380000000 ]- # 12 (Zn) - [ 1.986014550000000, -0.318715100000000, -0.055581630000000 ] - [ -0.125672050000000, 1.974210680000000, 0.033207730000000 ] - [ 0.269259000000000, 0.230299350000000, 2.084618380000000 ]- # 13 (Zn) - [ 1.986014550000000, -0.318715100000000, 0.055581630000000 ] - [ -0.125672050000000, 1.974210680000000, -0.033207730000000 ] - [ -0.269259000000000, -0.230299350000000, 2.084618380000000 ]- # 14 (Zn) - [ 1.974210680000000, 0.125672050000000, 0.033207730000000 ] - [ 0.318715100000000, 1.986014550000000, 0.055581630000000 ] - [ 0.230299350000000, -0.269259000000000, 2.084618380000000 ]- # 15 (Zn) - [ 1.974210680000000, -0.125672050000000, 0.033207730000000 ] - [ -0.318715100000000, 1.986014550000000, -0.055581630000000 ] - [ 0.230299350000000, 0.269259000000000, 2.084618380000000 ]- # 16 (Zn) - [ 1.986014550000000, 0.318715100000000, -0.055581630000000 ] - [ 0.125672050000000, 1.974210680000000, -0.033207730000000 ] - [ 0.269259000000000, -0.230299350000000, 2.084618380000000 ]- # 17 (O) - [ -1.933036900000000, -0.316503780000000, -0.424385100000000 ] - [ -0.316503780000000, -1.933036900000000, -0.424385100000000 ] - [ -0.379687390000000, -0.379687390000000, -2.050719570000000 ]- # 18 (O) - [ -1.815932480000000, 0.492121820000000, -0.121768080000000 ] - [ 0.728973360000000, -2.306712410000000, 0.364728250000000 ] - [ -0.013147890000000, 0.212394610000000, -2.097150620000000 ]- # 19 (O) - [ -2.306712410000000, 0.728973360000000, 0.364728250000000 ] - [ 0.492121820000000, -1.815932480000000, -0.121768080000000 ] - [ 0.212394610000000, -0.013147890000000, -2.097150620000000 ]- # 20 (O) - [ -1.815932480000000, 0.492121820000000, 0.121768080000000 ] - [ 0.728973360000000, -2.306712410000000, -0.364728250000000 ] - [ 0.013147890000000, -0.212394610000000, -2.097150620000000 ]- # 21 (O) - [ -1.933036900000000, -0.316503780000000, 0.424385100000000 ] - [ -0.316503780000000, -1.933036900000000, 0.424385100000000 ] - [ 0.379687390000000, 0.379687390000000, -2.050719570000000 ]- # 22 (O) - [ -2.306712410000000, -0.728973360000000, -0.364728250000000 ] - [ -0.492121820000000, -1.815932480000000, -0.121768080000000 ] - [ -0.212394610000000, -0.013147890000000, -2.097150620000000 ]- # 23 (O) - [ -1.933036900000000, 0.316503780000000, 0.424385100000000 ] - [ 0.316503780000000, -1.933036900000000, -0.424385100000000 ] - [ 0.379687390000000, -0.379687390000000, -2.050719570000000 ]- # 24 (O) - [ -2.306712410000000, 0.728973360000000, -0.364728250000000 ] - [ 0.492121820000000, -1.815932480000000, 0.121768080000000 ] - [ -0.212394610000000, 0.013147890000000, -2.097150620000000 ]- # 25 (O) - [ -2.306712410000000, -0.728973360000000, 0.364728250000000 ] - [ -0.492121820000000, -1.815932480000000, 0.121768080000000 ] - [ 0.212394610000000, 0.013147890000000, -2.097150620000000 ]- # 26 (O) - [ -1.815932480000000, -0.492121820000000, -0.121768080000000 ] - [ -0.728973360000000, -2.306712410000000, -0.364728250000000 ] - [ -0.013147890000000, -0.212394610000000, -2.097150620000000 ]- # 27 (O) - [ -1.815932480000000, -0.492121820000000, 0.121768080000000 ] - [ -0.728973360000000, -2.306712410000000, 0.364728250000000 ] - [ 0.013147890000000, 0.212394610000000, -2.097150620000000 ]- # 28 (O) - [ -1.933036900000000, 0.316503780000000, -0.424385100000000 ] - [ 0.316503780000000, -1.933036900000000, 0.424385100000000 ] - [ -0.379687390000000, 0.379687390000000, -2.050719570000000 ]dielectric_constant: - [ 4.529424710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.529424710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.457585240000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0285582400000000, -0.0023126100000000, 0.0009356900000000 ] - 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