# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2d0fced-459d-4607-b4da-ef5819137b90/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 NaZnF3 / Pnma (62) / materials id 3795](https://mdr.nims.go.jp/datasets/7a90084c-63ea-4039-8d16-e196e3005dee) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.602297970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.759319460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.401803900000000 ] # c points: - symbol: F # 1 coordinates: [ 0.299614330000000, 0.443867450000000, 0.696402480000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.200385670000000, 0.556132550000000, 0.196402480000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.799614330000000, 0.056132550000000, 0.803597520000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.700385670000000, 0.943867450000000, 0.303597520000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.700385670000000, 0.556132550000000, 0.303597520000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.799614330000000, 0.443867450000000, 0.803597520000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.200385670000000, 0.943867450000000, 0.196402480000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.299614330000000, 0.056132550000000, 0.696402480000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.460816900000000, 0.250000000000000, 0.107176360000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.039183100000000, 0.750000000000000, 0.607176360000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.960816900000000, 0.250000000000000, 0.392823640000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.539183100000000, 0.750000000000000, 0.892823640000000 ] mass: 18.998403 - symbol: Na # 13 coordinates: [ 0.941326160000000, 0.750000000000000, 0.016626170000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.558673840000000, 0.250000000000000, 0.516626170000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.441326160000000, 0.750000000000000, 0.483373830000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.058673840000000, 0.250000000000000, 0.983373830000000 ] mass: 22.989769 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.178498181523893, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128877281719755, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.185123343703758 ] # c*unit_cell: lattice: - [ 5.602297970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.759319460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.401803900000000 ] # c points: - symbol: F # 1 coordinates: [ 0.299614330000000, 0.443867450000000, 0.696402480000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.200385670000000, 0.556132550000000, 0.196402480000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.799614330000000, 0.056132550000000, 0.803597520000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.700385670000000, 0.943867450000000, 0.303597520000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.700385670000000, 0.556132550000000, 0.303597520000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.799614330000000, 0.443867450000000, 0.803597520000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.200385670000000, 0.943867450000000, 0.196402480000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.299614330000000, 0.056132550000000, 0.696402480000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.460816900000000, 0.250000000000000, 0.107176360000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.039183100000000, 0.750000000000000, 0.607176360000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.960816900000000, 0.250000000000000, 0.392823640000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.539183100000000, 0.750000000000000, 0.892823640000000 ] mass: 18.998403 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.941326160000000, 0.750000000000000, 0.016626170000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.558673840000000, 0.250000000000000, 0.516626170000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.441326160000000, 0.750000000000000, 0.483373830000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.058673840000000, 0.250000000000000, 0.983373830000000 ] mass: 22.989769 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 20supercell: lattice: - [ 11.204595940000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.759319460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.803607800000000 ] # c points: - symbol: F # 1 coordinates: [ 0.149807165000000, 0.443867450000000, 0.348201240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.649807165000000, 0.443867450000000, 0.348201240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.149807165000000, 0.443867450000000, 0.848201240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.649807165000000, 0.443867450000000, 0.848201240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.100192835000000, 0.556132550000000, 0.098201240000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.600192835000000, 0.556132550000000, 0.098201240000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.100192835000000, 0.556132550000000, 0.598201240000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.600192835000000, 0.556132550000000, 0.598201240000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.399807165000000, 0.056132550000000, 0.401798760000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.899807165000000, 0.056132550000000, 0.401798760000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.399807165000000, 0.056132550000000, 0.901798760000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.899807165000000, 0.056132550000000, 0.901798760000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.350192835000000, 0.943867450000000, 0.151798760000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.850192835000000, 0.943867450000000, 0.151798760000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.350192835000000, 0.943867450000000, 0.651798760000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.850192835000000, 0.943867450000000, 0.651798760000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.350192835000000, 0.556132550000000, 0.151798760000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.850192835000000, 0.556132550000000, 0.151798760000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.350192835000000, 0.556132550000000, 0.651798760000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.850192835000000, 0.556132550000000, 0.651798760000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.399807165000000, 0.443867450000000, 0.401798760000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.899807165000000, 0.443867450000000, 0.401798760000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.399807165000000, 0.443867450000000, 0.901798760000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.899807165000000, 0.443867450000000, 0.901798760000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.100192835000000, 0.943867450000000, 0.098201240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.600192835000000, 0.943867450000000, 0.098201240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.100192835000000, 0.943867450000000, 0.598201240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.600192835000000, 0.943867450000000, 0.598201240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.149807165000000, 0.056132550000000, 0.348201240000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.649807165000000, 0.056132550000000, 0.348201240000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.149807165000000, 0.056132550000000, 0.848201240000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.649807165000000, 0.056132550000000, 0.848201240000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.230408450000000, 0.250000000000000, 0.053588180000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.730408450000000, 0.250000000000000, 0.053588180000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.230408450000000, 0.250000000000000, 0.553588180000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.730408450000000, 0.250000000000000, 0.553588180000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.019591550000000, 0.750000000000000, 0.303588180000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.519591550000000, 0.750000000000000, 0.303588180000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.019591550000000, 0.750000000000000, 0.803588180000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.519591550000000, 0.750000000000000, 0.803588180000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.480408450000000, 0.250000000000000, 0.196411820000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.980408450000000, 0.250000000000000, 0.196411820000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.480408450000000, 0.250000000000000, 0.696411820000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.980408450000000, 0.250000000000000, 0.696411820000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.269591550000000, 0.750000000000000, 0.446411820000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.769591550000000, 0.750000000000000, 0.446411820000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.269591550000000, 0.750000000000000, 0.946411820000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.769591550000000, 0.750000000000000, 0.946411820000000 ] mass: 18.998403 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.470663080000000, 0.750000000000000, 0.008313085000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.970663080000000, 0.750000000000000, 0.008313085000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.470663080000000, 0.750000000000000, 0.508313085000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.970663080000000, 0.750000000000000, 0.508313085000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.279336920000000, 0.250000000000000, 0.258313085000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.779336920000000, 0.250000000000000, 0.258313085000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.279336920000000, 0.250000000000000, 0.758313085000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.779336920000000, 0.250000000000000, 0.758313085000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.220663080000000, 0.750000000000000, 0.241686915000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.720663080000000, 0.750000000000000, 0.241686915000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.220663080000000, 0.750000000000000, 0.741686915000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.720663080000000, 0.750000000000000, 0.741686915000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.029336920000000, 0.250000000000000, 0.491686915000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.529336920000000, 0.250000000000000, 0.491686915000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.029336920000000, 0.250000000000000, 0.991686915000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.529336920000000, 0.250000000000000, 0.991686915000000 ] mass: 22.989769 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 77born_effective_charge:- # 1 (F) - [ -1.254542100000000, 0.022696430000000, -0.367533870000000 ] - [ 0.026421630000000, -0.866356550000000, 0.005580480000000 ] - [ -0.364179980000000, 0.001046780000000, -1.204437670000000 ]- # 2 (F) - [ -1.254542100000000, 0.022696430000000, 0.367533870000000 ] - [ 0.026421630000000, -0.866356550000000, -0.005580480000000 ] - [ 0.364179980000000, -0.001046780000000, -1.204437670000000 ]- # 3 (F) - [ -1.254542100000000, -0.022696430000000, 0.367533870000000 ] - [ -0.026421630000000, -0.866356550000000, 0.005580480000000 ] - [ 0.364179980000000, 0.001046780000000, -1.204437670000000 ]- # 4 (F) - [ -1.254542100000000, -0.022696430000000, -0.367533870000000 ] - [ -0.026421630000000, -0.866356550000000, -0.005580480000000 ] - [ -0.364179980000000, -0.001046780000000, -1.204437670000000 ]- # 5 (F) - [ -1.254542100000000, 0.022696430000000, -0.367533870000000 ] - [ 0.026421630000000, -0.866356550000000, 0.005580480000000 ] - [ -0.364179980000000, 0.001046780000000, -1.204437670000000 ]- # 6 (F) - [ -1.254542100000000, 0.022696430000000, 0.367533870000000 ] - [ 0.026421630000000, -0.866356550000000, -0.005580480000000 ] - [ 0.364179980000000, -0.001046780000000, -1.204437670000000 ]- # 7 (F) - [ -1.254542100000000, -0.022696430000000, 0.367533870000000 ] - [ -0.026421630000000, -0.866356550000000, 0.005580480000000 ] - [ 0.364179980000000, 0.001046780000000, -1.204437670000000 ]- # 8 (F) - [ -1.254542100000000, -0.022696430000000, -0.367533870000000 ] - [ -0.026421630000000, -0.866356550000000, -0.005580480000000 ] - [ -0.364179980000000, -0.001046780000000, -1.204437670000000 ]- # 9 (F) - [ -0.821227060000000, 0.000000000000000, -0.028297220000000 ] - [ 0.000000000000000, -1.590493740000000, 0.000000000000000 ] - [ 0.022170640000000, 0.000000000000000, -0.894771430000000 ]- # 10 (F) - [ -0.821227060000000, 0.000000000000000, 0.028297220000000 ] - [ 0.000000000000000, -1.590493740000000, 0.000000000000000 ] - [ -0.022170640000000, 0.000000000000000, -0.894771430000000 ]- # 11 (F) - [ -0.821227060000000, 0.000000000000000, 0.028297220000000 ] - [ 0.000000000000000, -1.590493740000000, 0.000000000000000 ] - [ -0.022170640000000, 0.000000000000000, -0.894771430000000 ]- # 12 (F) - [ -0.821227060000000, 0.000000000000000, -0.028297220000000 ] - [ 0.000000000000000, -1.590493740000000, 0.000000000000000 ] - [ 0.022170640000000, 0.000000000000000, -0.894771430000000 ]- # 13 (Na) - [ 1.078215970000000, 0.000000000000000, 0.034756690000000 ] - [ 0.000000000000000, 1.090257360000000, 0.000000000000000 ] - [ 0.012712120000000, 0.000000000000000, 1.080556000000000 ]- # 14 (Na) - [ 1.078215970000000, 0.000000000000000, -0.034756690000000 ] - [ 0.000000000000000, 1.090257360000000, 0.000000000000000 ] - [ -0.012712120000000, 0.000000000000000, 1.080556000000000 ]- # 15 (Na) - [ 1.078215970000000, 0.000000000000000, -0.034756690000000 ] - [ 0.000000000000000, 1.090257360000000, 0.000000000000000 ] - [ -0.012712120000000, 0.000000000000000, 1.080556000000000 ]- # 16 (Na) - [ 1.078215970000000, 0.000000000000000, 0.034756690000000 ] - [ 0.000000000000000, 1.090257360000000, 0.000000000000000 ] - [ 0.012712120000000, 0.000000000000000, 1.080556000000000 ]- # 17 (Zn) - [ 2.252095290000000, 0.015306880000000, -0.085150810000000 ] - [ 0.050497160000000, 2.232949470000000, 0.107099860000000 ] - [ 0.086778490000000, -0.129960210000000, 2.223090770000000 ]- # 18 (Zn) - [ 2.252095290000000, 0.015306880000000, 0.085150810000000 ] - [ 0.050497160000000, 2.232949470000000, -0.107099860000000 ] - [ -0.086778490000000, 0.129960210000000, 2.223090770000000 ]- # 19 (Zn) - [ 2.252095290000000, -0.015306880000000, 0.085150810000000 ] - [ -0.050497160000000, 2.232949470000000, 0.107099860000000 ] - [ -0.086778490000000, -0.129960210000000, 2.223090770000000 ]- # 20 (Zn) - [ 2.252095290000000, -0.015306880000000, -0.085150810000000 ] - [ -0.050497160000000, 2.232949470000000, -0.107099860000000 ] - [ 0.086778490000000, 0.129960210000000, 2.223090770000000 ]dielectric_constant: - [ 2.315409790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.312029910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.307736170000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0698134200000000, 0.0097688500000000, -0.0361118800000000 ] - [ 0.0034910600000000, 0.0000951800000000, 0.0005093700000000 ] - [ -0.0003119000000000, 0.0002794700000000, 0.0003790600000000 ] - [ 0.0008574300000000, 0.0001005300000000, -0.0000318200000000 ] - [ -0.0046406200000000, -0.0016016600000000, 0.0060507200000000 ] - [ 0.0011157000000000, -0.0001203500000000, -0.0008369900000000 ] - [ -0.0046387500000000, 0.0000547800000000, 0.0006356300000000 ] - [ 0.0011127900000000, -0.0000974100000000, -0.0003732500000000 ] - [ 0.0010749700000000, -0.0006174300000000, -0.0001529000000000 ] - [ 0.0010808200000000, 0.0003246100000000, -0.0007337400000000 ] - [ 0.0001432600000000, -0.0001706600000000, 0.0005095900000000 ] - [ 0.0001450100000000, -0.0000483200000000, 0.0007748600000000 ] - 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