# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ced1ae2c-234d-4787-8b26-30c9b437395b/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 NaY2F7 / C2/m (12) / materials id 675778](https://mdr.nims.go.jp/datasets/40d058c5-473f-43bf-be67-85a6dfc4bb57) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.383756500000000, -1.953671605000000, -0.021952180000000 ] # a - [ 3.383756500000000, 1.953671605000000, -0.021952180000000 ] # b - [ -2.187474340000000, 0.000000000000000, 10.590580290000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Y # 2 coordinates: [ 0.931301290000000, 0.931301290000000, 0.794216010000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.068698710000000, 0.068698710000000, 0.205783990000000 ] mass: 88.905850 - symbol: F # 4 coordinates: [ 0.279334910000000, 0.279334910000000, 0.838309390000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.418597580000000, 0.418597580000000, 0.255450240000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.720665090000000, 0.720665090000000, 0.161690610000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.864479310000000, 0.864479310000000, 0.593761430000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.135520690000000, 0.135520690000000, 0.406238570000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.581402420000000, 0.581402420000000, 0.744549760000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.147963038802648, -0.255928375434417, 0.030561625688711 ] # a* - [ 0.147963038802648, 0.255928375434417, 0.030561625688711 ] # b* - [ 0.000613396277107, 0.000000000000000, 0.094550228712389 ] # c*unit_cell: lattice: - [ 6.767513000000000, 0.000000000000000, -0.043904360000000 ] # a - [ 0.000000000000000, 3.907343210000000, 0.000000000000000 ] # b - [ -2.187474340000000, 0.000000000000000, 10.590580290000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.931301290000000, 0.000000000000000, 0.794216010000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.068698710000000, 0.000000000000000, 0.205783990000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.431301290000000, 0.500000000000000, 0.794216010000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 6 coordinates: [ 0.568698710000000, 0.500000000000000, 0.205783990000000 ] mass: 88.905850 reduced_to: 4 - symbol: F # 7 coordinates: [ 0.279334910000000, 0.000000000000000, 0.838309390000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.418597580000000, 0.000000000000000, 0.255450240000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.720665090000000, 0.000000000000000, 0.161690610000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.864479310000000, 0.000000000000000, 0.593761430000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.135520690000000, 0.000000000000000, 0.406238570000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.581402420000000, 0.000000000000000, 0.744549760000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.779334910000000, 0.500000000000000, 0.838309390000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 15 coordinates: [ 0.918597580000000, 0.500000000000000, 0.255450240000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 17 coordinates: [ 0.220665090000000, 0.500000000000000, 0.161690610000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 18 coordinates: [ 0.364479310000000, 0.500000000000000, 0.593761430000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 19 coordinates: [ 0.635520690000000, 0.500000000000000, 0.406238570000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 20 coordinates: [ 0.081402420000000, 0.500000000000000, 0.744549760000000 ] mass: 18.998403 reduced_to: 13supercell: lattice: - [ 13.535026000000000, 0.000000000000000, -0.087808720000000 ] # a - [ 0.000000000000000, 11.722029630000000, 0.000000000000000 ] # b - [ -2.187474340000000, 0.000000000000000, 10.590580290000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Y # 13 coordinates: [ 0.465650645000000, 0.000000000000000, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.965650645000000, 0.000000000000000, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 15 coordinates: [ 0.465650645000000, 0.333333333333333, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 16 coordinates: [ 0.965650645000000, 0.333333333333333, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 17 coordinates: [ 0.465650645000000, 0.666666666666667, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 18 coordinates: [ 0.965650645000000, 0.666666666666667, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 19 coordinates: [ 0.034349355000000, 0.000000000000000, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.534349355000000, 0.000000000000000, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 21 coordinates: [ 0.034349355000000, 0.333333333333333, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 22 coordinates: [ 0.534349355000000, 0.333333333333333, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 23 coordinates: [ 0.034349355000000, 0.666666666666667, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 24 coordinates: [ 0.534349355000000, 0.666666666666667, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 25 coordinates: [ 0.215650645000000, 0.166666666666667, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 26 coordinates: [ 0.715650645000000, 0.166666666666667, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 27 coordinates: [ 0.215650645000000, 0.500000000000000, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 28 coordinates: [ 0.715650645000000, 0.500000000000000, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 29 coordinates: [ 0.215650645000000, 0.833333333333333, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 30 coordinates: [ 0.715650645000000, 0.833333333333333, 0.794216010000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 31 coordinates: [ 0.284349355000000, 0.166666666666667, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 32 coordinates: [ 0.784349355000000, 0.166666666666667, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 33 coordinates: [ 0.284349355000000, 0.500000000000000, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 34 coordinates: [ 0.784349355000000, 0.500000000000000, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 35 coordinates: [ 0.284349355000000, 0.833333333333333, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 36 coordinates: [ 0.784349355000000, 0.833333333333333, 0.205783990000000 ] mass: 88.905850 reduced_to: 19 - symbol: F # 37 coordinates: [ 0.139667455000000, 0.000000000000000, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.639667455000000, 0.000000000000000, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.139667455000000, 0.333333333333333, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.639667455000000, 0.333333333333333, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.139667455000000, 0.666666666666667, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 42 coordinates: [ 0.639667455000000, 0.666666666666667, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 43 coordinates: [ 0.209298790000000, 0.000000000000000, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.709298790000000, 0.000000000000000, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.209298790000000, 0.333333333333333, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 46 coordinates: [ 0.709298790000000, 0.333333333333333, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 47 coordinates: [ 0.209298790000000, 0.666666666666667, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 48 coordinates: [ 0.709298790000000, 0.666666666666667, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.360332545000000, 0.000000000000000, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.860332545000000, 0.000000000000000, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.360332545000000, 0.333333333333333, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.860332545000000, 0.333333333333333, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 59 coordinates: [ 0.360332545000000, 0.666666666666667, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 60 coordinates: [ 0.860332545000000, 0.666666666666667, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 61 coordinates: [ 0.432239655000000, 0.000000000000000, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.932239655000000, 0.000000000000000, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.432239655000000, 0.333333333333333, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.932239655000000, 0.333333333333333, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.432239655000000, 0.666666666666667, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 66 coordinates: [ 0.932239655000000, 0.666666666666667, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 67 coordinates: [ 0.067760345000000, 0.000000000000000, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.567760345000000, 0.000000000000000, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 69 coordinates: [ 0.067760345000000, 0.333333333333333, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 70 coordinates: [ 0.567760345000000, 0.333333333333333, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 71 coordinates: [ 0.067760345000000, 0.666666666666667, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 72 coordinates: [ 0.567760345000000, 0.666666666666667, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 73 coordinates: [ 0.290701210000000, 0.000000000000000, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.790701210000000, 0.000000000000000, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.290701210000000, 0.333333333333333, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.790701210000000, 0.333333333333333, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.290701210000000, 0.666666666666667, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.790701210000000, 0.666666666666667, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.389667455000000, 0.166666666666667, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 80 coordinates: [ 0.889667455000000, 0.166666666666667, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 81 coordinates: [ 0.389667455000000, 0.500000000000000, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 82 coordinates: [ 0.889667455000000, 0.500000000000000, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 83 coordinates: [ 0.389667455000000, 0.833333333333333, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 84 coordinates: [ 0.889667455000000, 0.833333333333333, 0.838309390000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 85 coordinates: [ 0.459298790000000, 0.166666666666667, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 86 coordinates: [ 0.959298790000000, 0.166666666666667, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 87 coordinates: [ 0.459298790000000, 0.500000000000000, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 88 coordinates: [ 0.959298790000000, 0.500000000000000, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 89 coordinates: [ 0.459298790000000, 0.833333333333333, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 90 coordinates: [ 0.959298790000000, 0.833333333333333, 0.255450240000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 91 coordinates: [ 0.250000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 92 coordinates: [ 0.750000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 93 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 94 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 95 coordinates: [ 0.250000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 96 coordinates: [ 0.750000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 97 coordinates: [ 0.110332545000000, 0.166666666666667, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 98 coordinates: [ 0.610332545000000, 0.166666666666667, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 99 coordinates: [ 0.110332545000000, 0.500000000000000, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 100 coordinates: [ 0.610332545000000, 0.500000000000000, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 101 coordinates: [ 0.110332545000000, 0.833333333333333, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 102 coordinates: [ 0.610332545000000, 0.833333333333333, 0.161690610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 103 coordinates: [ 0.182239655000000, 0.166666666666667, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 104 coordinates: [ 0.682239655000000, 0.166666666666667, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 105 coordinates: [ 0.182239655000000, 0.500000000000000, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 106 coordinates: [ 0.682239655000000, 0.500000000000000, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 107 coordinates: [ 0.182239655000000, 0.833333333333333, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 108 coordinates: [ 0.682239655000000, 0.833333333333333, 0.593761430000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 109 coordinates: [ 0.317760345000000, 0.166666666666667, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 110 coordinates: [ 0.817760345000000, 0.166666666666667, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 111 coordinates: [ 0.317760345000000, 0.500000000000000, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 112 coordinates: [ 0.817760345000000, 0.500000000000000, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 113 coordinates: [ 0.317760345000000, 0.833333333333333, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 114 coordinates: [ 0.817760345000000, 0.833333333333333, 0.406238570000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 115 coordinates: [ 0.040701210000000, 0.166666666666667, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 116 coordinates: [ 0.540701210000000, 0.166666666666667, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 117 coordinates: [ 0.040701210000000, 0.500000000000000, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 118 coordinates: [ 0.540701210000000, 0.500000000000000, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 119 coordinates: [ 0.040701210000000, 0.833333333333333, 0.744549760000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 120 coordinates: [ 0.540701210000000, 0.833333333333333, 0.744549760000000 ] mass: 18.998403 reduced_to: 73born_effective_charge:- # 1 (Na) - [ 1.053893170000000, -0.000000000000000, 0.001613400000000 ] - [ -0.000000000000000, 1.053654530000000, -0.000000000000000 ] - [ 0.001589730000000, -0.000000000000000, 1.302115890000000 ]- # 2 (Y) - [ 3.716442140000000, 0.000000000000000, -0.000483890000000 ] - [ 0.000000000000000, 3.716580760000000, 0.000000000000000 ] - [ -0.000312700000000, 0.000000000000000, 3.613213960000000 ]- # 3 (Y) - [ 3.716442140000000, 0.000000000000000, -0.000483890000000 ] - [ 0.000000000000000, 3.716580760000001, 0.000000000000000 ] - 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