# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1efe836a-3c2a-4831-a1cd-edc533314b42/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 Na2MgCl4 / Pbam (55) / materials id 28657](https://mdr.nims.go.jp/datasets/68242169-3be2-4a0a-995c-1c1f54c56510) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.875103660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.794209560000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.790784850000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.085326910000000, 0.680773190000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.914673090000000, 0.319226810000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.414673090000000, 0.180773190000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.585326910000000, 0.819226810000000, 0.500000000000000 ] mass: 22.989769 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Cl # 7 coordinates: [ 0.121362800000000, 0.196164070000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.878637200000000, 0.803835930000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.621362800000000, 0.303835930000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.378637200000000, 0.696164070000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.236355000000000, 0.955601710000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.763645000000000, 0.044398290000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.736355000000000, 0.544398290000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.263645000000000, 0.455601710000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.145452352350423, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084787369167281, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.263797614364740 ] # c*unit_cell: lattice: - [ 6.875103660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.794209560000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.790784850000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.085326910000000, 0.680773190000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.914673090000000, 0.319226810000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.414673090000000, 0.180773190000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.585326910000000, 0.819226810000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.121362800000000, 0.196164070000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.878637200000000, 0.803835930000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.621362800000000, 0.303835930000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.378637200000000, 0.696164070000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.236355000000000, 0.955601710000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.763645000000000, 0.044398290000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.736355000000000, 0.544398290000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.263645000000000, 0.455601710000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 14supercell: lattice: - [ 13.750207319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.794209560000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.163139400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.042663455000000, 0.680773190000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.542663455000000, 0.680773190000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.042663455000000, 0.680773190000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.542663455000000, 0.680773190000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.042663455000000, 0.680773190000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.542663455000000, 0.680773190000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.042663455000000, 0.680773190000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.542663455000000, 0.680773190000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.457336545000000, 0.319226810000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.957336545000000, 0.319226810000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.457336545000000, 0.319226810000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.957336545000000, 0.319226810000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.457336545000000, 0.319226810000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.957336545000000, 0.319226810000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.457336545000000, 0.319226810000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.957336545000000, 0.319226810000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.207336545000000, 0.180773190000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.707336545000000, 0.180773190000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.207336545000000, 0.180773190000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.707336545000000, 0.180773190000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.207336545000000, 0.180773190000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.707336545000000, 0.180773190000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.207336545000000, 0.180773190000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.707336545000000, 0.180773190000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.292663455000000, 0.819226810000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.792663455000000, 0.819226810000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.292663455000000, 0.819226810000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.792663455000000, 0.819226810000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.292663455000000, 0.819226810000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.792663455000000, 0.819226810000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.292663455000000, 0.819226810000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.792663455000000, 0.819226810000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Mg # 33 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 37 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 38 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.060681400000000, 0.196164070000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.560681400000000, 0.196164070000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.060681400000000, 0.196164070000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.560681400000000, 0.196164070000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.060681400000000, 0.196164070000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.560681400000000, 0.196164070000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.060681400000000, 0.196164070000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.560681400000000, 0.196164070000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.439318600000000, 0.803835930000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.939318600000000, 0.803835930000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.439318600000000, 0.803835930000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.939318600000000, 0.803835930000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.439318600000000, 0.803835930000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.939318600000000, 0.803835930000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.439318600000000, 0.803835930000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.939318600000000, 0.803835930000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 65 coordinates: [ 0.310681400000000, 0.303835930000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.810681400000000, 0.303835930000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.310681400000000, 0.303835930000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.810681400000000, 0.303835930000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.310681400000000, 0.303835930000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.810681400000000, 0.303835930000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.310681400000000, 0.303835930000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.810681400000000, 0.303835930000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.189318600000000, 0.696164070000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.689318600000000, 0.696164070000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.189318600000000, 0.696164070000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.689318600000000, 0.696164070000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.189318600000000, 0.696164070000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.689318600000000, 0.696164070000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.189318600000000, 0.696164070000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.689318600000000, 0.696164070000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.118177500000000, 0.955601710000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.618177500000000, 0.955601710000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.118177500000000, 0.955601710000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.618177500000000, 0.955601710000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.118177500000000, 0.955601710000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 86 coordinates: [ 0.618177500000000, 0.955601710000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 87 coordinates: [ 0.118177500000000, 0.955601710000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 88 coordinates: [ 0.618177500000000, 0.955601710000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 89 coordinates: [ 0.381822500000000, 0.044398290000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.881822500000000, 0.044398290000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.381822500000000, 0.044398290000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.881822500000000, 0.044398290000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.381822500000000, 0.044398290000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 94 coordinates: [ 0.881822500000000, 0.044398290000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 95 coordinates: [ 0.381822500000000, 0.044398290000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 96 coordinates: [ 0.881822500000000, 0.044398290000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 97 coordinates: [ 0.368177500000000, 0.544398290000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.868177500000000, 0.544398290000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.368177500000000, 0.544398290000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.868177500000000, 0.544398290000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.368177500000000, 0.544398290000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.868177500000000, 0.544398290000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.368177500000000, 0.544398290000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.868177500000000, 0.544398290000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.131822500000000, 0.455601710000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.631822500000000, 0.455601710000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.131822500000000, 0.455601710000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.631822500000000, 0.455601710000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.131822500000000, 0.455601710000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 110 coordinates: [ 0.631822500000000, 0.455601710000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 111 coordinates: [ 0.131822500000000, 0.455601710000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 112 coordinates: [ 0.631822500000000, 0.455601710000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 105born_effective_charge:- # 1 (Na) - [ 1.226296590000000, -0.062355320000000, 0.000000000000000 ] - [ -0.099377630000000, 1.148875480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.062352460000000 ]- # 2 (Na) - [ 1.226296590000000, -0.062355320000000, 0.000000000000000 ] - [ -0.099377630000000, 1.148875480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.062352460000000 ]- # 3 (Na) - [ 1.226296590000000, 0.062355320000000, 0.000000000000000 ] - [ 0.099377630000000, 1.148875480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.062352460000000 ]- # 4 (Na) - [ 1.226296590000000, 0.062355320000000, 0.000000000000000 ] - [ 0.099377630000000, 1.148875480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.062352460000000 ]- # 5 (Mg) - [ 1.796349950000000, -0.105449990000000, 0.000000000000000 ] - [ -0.038346720000000, 2.051297490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.350608740000000 ]- # 6 (Mg) - [ 1.796349950000000, 0.105449990000000, 0.000000000000000 ] - [ 0.038346720000000, 2.051297490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.350608740000000 ]- # 7 (Cl) - [ -0.959540940000000, -0.090265190000000, 0.000000000000000 ] - [ -0.078475820000000, -1.217692750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.013422200000000 ]- # 8 (Cl) - [ -0.959540940000000, -0.090265190000000, 0.000000000000000 ] - [ -0.078475820000000, -1.217692750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.013422200000000 ]- # 9 (Cl) - [ -0.959540940000000, 0.090265190000000, 0.000000000000000 ] - [ 0.078475820000000, -1.217692750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.013422200000000 ]- # 10 (Cl) - [ -0.959540940000000, 0.090265190000000, 0.000000000000000 ] - [ 0.078475820000000, -1.217692750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.013422200000000 ]- # 11 (Cl) - [ -1.164930620000000, 0.104986880000000, 0.000000000000000 ] - [ 0.131863160000000, -0.956831480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.224234630000000 ]- # 12 (Cl) - [ -1.164930620000000, 0.104986880000000, 0.000000000000000 ] - [ 0.131863160000000, -0.956831480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.224234630000000 ]- # 13 (Cl) - [ -1.164930620000000, -0.104986880000000, 0.000000000000000 ] - [ -0.131863160000000, -0.956831480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.224234630000000 ]- # 14 (Cl) - [ -1.164930620000000, -0.104986880000000, 0.000000000000000 ] - [ -0.131863160000000, -0.956831480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.224234630000000 ]dielectric_constant: - [ 2.699121060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.760817300000000, 0.000000000000000 ] - 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