# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/03c06eeb-dff5-41c9-bd7d-80c178c8c642/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 Na2BeF4 / Pnma (62) / materials id 3318](https://mdr.nims.go.jp/datasets/627353e1-69e8-4a7a-896f-17d22d639a35) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.952660620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.558422330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.889652810000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.095940330000000, 0.250000000000000, 0.426353480000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.904059670000000, 0.750000000000000, 0.573646520000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.595940330000000, 0.250000000000000, 0.073646520000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.404059670000000, 0.750000000000000, 0.926353480000000 ] mass: 9.012182 - symbol: F # 5 coordinates: [ 0.839195780000000, 0.941909080000000, 0.697030820000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.660804220000000, 0.058090920000000, 0.197030820000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.160804220000000, 0.441909080000000, 0.302969180000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.339195780000000, 0.558090920000000, 0.802969180000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.660804220000000, 0.441909080000000, 0.197030820000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.160804220000000, 0.058090920000000, 0.302969180000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.839195780000000, 0.558090920000000, 0.697030820000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.339195780000000, 0.941909080000000, 0.802969180000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.093938230000000, 0.250000000000000, 0.743005460000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.406061770000000, 0.750000000000000, 0.243005460000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.906061770000000, 0.750000000000000, 0.256994540000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.593938230000000, 0.250000000000000, 0.756994540000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.037381530000000, 0.750000000000000, 0.695521830000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.462618470000000, 0.250000000000000, 0.195521830000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.962618470000000, 0.250000000000000, 0.304478170000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.537381530000000, 0.750000000000000, 0.804478170000000 ] mass: 18.998403 - symbol: Na # 21 coordinates: [ 0.779132050000000, 0.250000000000000, 0.511859050000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.720867950000000, 0.750000000000000, 0.011859050000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.220867950000000, 0.750000000000000, 0.488140950000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.279132050000000, 0.250000000000000, 0.988140950000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.091302016441006, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152475694562354, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.204513497963468 ] # c*unit_cell: lattice: - [ 10.952660620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.558422330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.889652810000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.095940330000000, 0.250000000000000, 0.426353480000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.904059670000000, 0.750000000000000, 0.573646520000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.595940330000000, 0.250000000000000, 0.073646520000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.404059670000000, 0.750000000000000, 0.926353480000000 ] mass: 9.012182 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.839195780000000, 0.941909080000000, 0.697030820000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.660804220000000, 0.058090920000000, 0.197030820000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.160804220000000, 0.441909080000000, 0.302969180000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.339195780000000, 0.558090920000000, 0.802969180000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.660804220000000, 0.441909080000000, 0.197030820000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.160804220000000, 0.058090920000000, 0.302969180000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.839195780000000, 0.558090920000000, 0.697030820000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.339195780000000, 0.941909080000000, 0.802969180000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.093938230000000, 0.250000000000000, 0.743005460000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.406061770000000, 0.750000000000000, 0.243005460000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.906061770000000, 0.750000000000000, 0.256994540000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.593938230000000, 0.250000000000000, 0.756994540000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.037381530000000, 0.750000000000000, 0.695521830000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.462618470000000, 0.250000000000000, 0.195521830000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.962618470000000, 0.250000000000000, 0.304478170000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.537381530000000, 0.750000000000000, 0.804478170000000 ] mass: 18.998403 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.779132050000000, 0.250000000000000, 0.511859050000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.720867950000000, 0.750000000000000, 0.011859050000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.220867950000000, 0.750000000000000, 0.488140950000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.279132050000000, 0.250000000000000, 0.988140950000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 28supercell: lattice: - [ 10.952660620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.116844660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.779305620000001 ] # c points: - symbol: Be # 1 coordinates: [ 0.095940330000000, 0.125000000000000, 0.213176740000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.095940330000000, 0.625000000000000, 0.213176740000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.095940330000000, 0.125000000000000, 0.713176740000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.095940330000000, 0.625000000000000, 0.713176740000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.904059670000000, 0.375000000000000, 0.286823260000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.904059670000000, 0.875000000000000, 0.286823260000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.904059670000000, 0.375000000000000, 0.786823260000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.904059670000000, 0.875000000000000, 0.786823260000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 9 coordinates: [ 0.595940330000000, 0.125000000000000, 0.036823260000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.595940330000000, 0.625000000000000, 0.036823260000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.595940330000000, 0.125000000000000, 0.536823260000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.595940330000000, 0.625000000000000, 0.536823260000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.404059670000000, 0.375000000000000, 0.463176740000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.404059670000000, 0.875000000000000, 0.463176740000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.404059670000000, 0.375000000000000, 0.963176740000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.404059670000000, 0.875000000000000, 0.963176740000000 ] mass: 9.012182 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.839195780000000, 0.470954540000000, 0.348515410000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.839195780000000, 0.970954540000000, 0.348515410000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.839195780000000, 0.470954540000000, 0.848515410000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.839195780000000, 0.970954540000000, 0.848515410000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.660804220000000, 0.029045460000000, 0.098515410000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.660804220000000, 0.529045460000000, 0.098515410000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.660804220000000, 0.029045460000000, 0.598515410000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.660804220000000, 0.529045460000000, 0.598515410000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.160804220000000, 0.220954540000000, 0.151484590000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.160804220000000, 0.720954540000000, 0.151484590000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.160804220000000, 0.220954540000000, 0.651484590000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.160804220000000, 0.720954540000000, 0.651484590000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.339195780000000, 0.279045460000000, 0.401484590000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.339195780000000, 0.779045460000000, 0.401484590000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.339195780000000, 0.279045460000000, 0.901484590000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.339195780000000, 0.779045460000000, 0.901484590000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.660804220000000, 0.220954540000000, 0.098515410000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.660804220000000, 0.720954540000000, 0.098515410000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.660804220000000, 0.220954540000000, 0.598515410000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.660804220000000, 0.720954540000000, 0.598515410000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.160804220000000, 0.029045460000000, 0.151484590000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.160804220000000, 0.529045460000000, 0.151484590000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.160804220000000, 0.029045460000000, 0.651484590000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.160804220000000, 0.529045460000000, 0.651484590000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.839195780000000, 0.279045460000000, 0.348515410000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.839195780000000, 0.779045460000000, 0.348515410000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.839195780000000, 0.279045460000000, 0.848515410000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.839195780000000, 0.779045460000000, 0.848515410000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.339195780000000, 0.470954540000000, 0.401484590000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.339195780000000, 0.970954540000000, 0.401484590000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.339195780000000, 0.470954540000000, 0.901484590000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.339195780000000, 0.970954540000000, 0.901484590000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.093938230000000, 0.125000000000000, 0.371502730000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.093938230000000, 0.625000000000000, 0.371502730000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.093938230000000, 0.125000000000000, 0.871502730000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.093938230000000, 0.625000000000000, 0.871502730000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.406061770000000, 0.375000000000000, 0.121502730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.406061770000000, 0.875000000000000, 0.121502730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.406061770000000, 0.375000000000000, 0.621502730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.406061770000000, 0.875000000000000, 0.621502730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.906061770000000, 0.375000000000000, 0.128497270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.906061770000000, 0.875000000000000, 0.128497270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.906061770000000, 0.375000000000000, 0.628497270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.906061770000000, 0.875000000000000, 0.628497270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.593938230000000, 0.125000000000000, 0.378497270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.593938230000000, 0.625000000000000, 0.378497270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.593938230000000, 0.125000000000000, 0.878497270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.593938230000000, 0.625000000000000, 0.878497270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.037381530000000, 0.375000000000000, 0.347760915000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.037381530000000, 0.875000000000000, 0.347760915000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.037381530000000, 0.375000000000000, 0.847760915000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.037381530000000, 0.875000000000000, 0.847760915000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.462618470000000, 0.125000000000000, 0.097760915000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.462618470000000, 0.625000000000000, 0.097760915000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.462618470000000, 0.125000000000000, 0.597760915000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.462618470000000, 0.625000000000000, 0.597760915000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.962618470000000, 0.125000000000000, 0.152239085000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.962618470000000, 0.625000000000000, 0.152239085000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.962618470000000, 0.125000000000000, 0.652239085000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.962618470000000, 0.625000000000000, 0.652239085000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.537381530000000, 0.375000000000000, 0.402239085000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.537381530000000, 0.875000000000000, 0.402239085000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.537381530000000, 0.375000000000000, 0.902239085000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.537381530000000, 0.875000000000000, 0.902239085000000 ] mass: 18.998403 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.779132050000000, 0.125000000000000, 0.255929525000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.779132050000000, 0.625000000000000, 0.255929525000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.779132050000000, 0.125000000000000, 0.755929525000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.779132050000000, 0.625000000000000, 0.755929525000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.720867950000000, 0.375000000000000, 0.005929525000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.720867950000000, 0.875000000000000, 0.005929525000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.720867950000000, 0.375000000000000, 0.505929525000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.720867950000000, 0.875000000000000, 0.505929525000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.220867950000000, 0.375000000000000, 0.244070475000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.220867950000000, 0.875000000000000, 0.244070475000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.220867950000000, 0.375000000000000, 0.744070475000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.220867950000000, 0.875000000000000, 0.744070475000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.279132050000000, 0.125000000000000, 0.494070475000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.279132050000000, 0.625000000000000, 0.494070475000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.279132050000000, 0.125000000000000, 0.994070475000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.279132050000000, 0.625000000000000, 0.994070475000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 97 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 98 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 99 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 102 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 103 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 104 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 105 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 107 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 110 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 111 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 109born_effective_charge:- # 1 (Be) - [ 1.577591730000000, 0.000000000000000, -0.018483510000000 ] - [ 0.000000000000000, 1.659766520000000, 0.000000000000000 ] - [ -0.012941780000000, 0.000000000000000, 1.732491660000000 ]- # 2 (Be) - [ 1.577591730000000, 0.000000000000000, -0.018483510000000 ] - [ 0.000000000000000, 1.659766520000000, 0.000000000000000 ] - [ -0.012941780000000, 0.000000000000000, 1.732491660000000 ]- # 3 (Be) - [ 1.577591730000000, 0.000000000000000, 0.018483510000000 ] - [ 0.000000000000000, 1.659766520000000, 0.000000000000000 ] - [ 0.012941780000000, 0.000000000000000, 1.732491660000000 ]- # 4 (Be) - [ 1.577591730000000, 0.000000000000000, 0.018483510000000 ] - [ 0.000000000000000, 1.659766520000000, 0.000000000000000 ] - [ 0.012941780000000, 0.000000000000000, 1.732491660000000 ]- # 5 (F) - [ -0.874717170000000, 0.151060030000000, 0.067554360000000 ] - [ 0.156148140000000, -1.077480550000000, -0.091534760000000 ] - [ 0.064846600000000, -0.086437870000000, -0.847220470000000 ]- # 6 (F) - [ -0.874717170000000, 0.151060030000000, -0.067554360000000 ] - [ 0.156148140000000, -1.077480550000000, 0.091534760000000 ] - [ -0.064846600000000, 0.086437870000000, -0.847220470000000 ]- # 7 (F) - [ -0.874717170000000, -0.151060030000000, 0.067554360000000 ] - [ -0.156148140000000, -1.077480550000000, 0.091534760000000 ] - [ 0.064846600000000, 0.086437870000000, -0.847220470000000 ]- # 8 (F) - [ -0.874717170000000, -0.151060030000000, -0.067554360000000 ] - [ -0.156148140000000, -1.077480550000000, -0.091534760000000 ] - [ -0.064846600000000, -0.086437870000000, -0.847220470000000 ]- # 9 (F) - [ -0.874717170000000, -0.151060030000000, -0.067554360000000 ] - [ -0.156148140000000, -1.077480550000000, -0.091534760000000 ] - [ -0.064846600000000, -0.086437870000000, -0.847220470000000 ]- # 10 (F) - [ -0.874717170000000, 0.151060030000000, 0.067554360000000 ] - 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[ 0.000000000000000, -0.800546340000000, 0.000000000000000 ] - [ 0.102660780000000, 0.000000000000000, -0.851095670000000 ]- # 21 (Na) - [ 1.107860350000000, 0.000000000000000, 0.012765720000000 ] - [ 0.000000000000000, 1.049845070000000, 0.000000000000000 ] - [ -0.000746640000000, 0.000000000000000, 0.991903070000000 ]- # 22 (Na) - [ 1.107860350000000, 0.000000000000000, -0.012765720000000 ] - [ 0.000000000000000, 1.049845070000000, 0.000000000000000 ] - [ 0.000746640000000, 0.000000000000000, 0.991903070000000 ]- # 23 (Na) - [ 1.107860350000000, 0.000000000000000, 0.012765720000000 ] - [ 0.000000000000000, 1.049845070000000, 0.000000000000000 ] - [ -0.000746640000000, 0.000000000000000, 0.991903070000000 ]- # 24 (Na) - [ 1.107860350000000, 0.000000000000000, -0.012765720000000 ] - [ 0.000000000000000, 1.049845070000000, 0.000000000000000 ] - [ 0.000746640000000, 0.000000000000000, 0.991903070000000 ]- # 25 (Na) - [ 0.951637800000000, -0.090525930000000, -0.021102870000000 ] - [ -0.085009030000000, 1.018524180000000, 0.039505110000000 ] - 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