# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8d12ef80-724c-44b8-906a-23c724be7f52/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 Na2CdSnS4 / C2 (5) / materials id 561075](https://mdr.nims.go.jp/datasets/a01c839e-6500-42bf-8f6c-ce30179b5680) ## 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" number: 5 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.569526755000000, -5.006960780000000, -0.013100720000000 ] # a - [ 4.569526755000000, 5.006960780000000, -0.013100720000000 ] # b - [ -4.556383560000000, 0.000000000000000, 4.582623710000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.514116860000000, 0.485883140000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.764095110000000, 0.235904890000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cd # 3 coordinates: [ 0.014128980000000, 0.985871020000000, 0.500000000000000 ] mass: 112.411000 - symbol: Sn # 4 coordinates: [ 0.264126950000000, 0.735873050000000, 0.000000000000000 ] mass: 118.710000 - symbol: S # 5 coordinates: [ 0.350352020000000, 0.072088560000000, 0.975009670000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.152886990000000, 0.374668290000000, 0.552550400000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.625331710000000, 0.847113010000000, 0.447449600000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.927911440000000, 0.649647980000000, 0.024990330000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.109733322680963, -0.099860977940394, 0.109104988558555 ] # a* - [ 0.109733322680963, 0.099860977940394, 0.109104988558555 ] # b* - [ 0.000627407191202, 0.000000000000000, 0.218839418480514 ] # c*unit_cell: lattice: - [ 9.139053510000000, 0.000000000000000, -0.026201440000000 ] # a - [ 0.000000000000000, 10.013921560000000, 0.000000000000000 ] # b - [ -4.556383560000000, 0.000000000000000, 4.582623710000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.485883140000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.235904890000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.985883140000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.735904890000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Cd # 5 coordinates: [ 0.500000000000000, 0.485871020000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.985871020000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.235873050000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.000000000000000, 0.735873050000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.711220290000000, 0.360868270000000, 0.975009670000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.263777640000000, 0.110890650000000, 0.552550400000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.736222360000000, 0.110890650000000, 0.447449600000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.288779710000000, 0.360868270000000, 0.024990330000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.211220290000000, 0.860868270000000, 0.975009670000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.763777640000000, 0.610890650000000, 0.552550400000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.236222360000000, 0.610890650000000, 0.447449600000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.788779710000000, 0.860868270000000, 0.024990330000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 18.278107020000000, 0.000000000000000, -0.052402880000000 ] # a - [ 0.000000000000000, 20.027843120000000, 0.000000000000000 ] # b - [ -9.112767120000001, 0.000000000000000, 9.165247420000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.242941570000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.242941570000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.742941570000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.742941570000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.242941570000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.242941570000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.742941570000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.742941570000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.117952445000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.117952445000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.617952445000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.617952445000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.117952445000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.117952445000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.617952445000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.617952445000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.492941570000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.492941570000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.992941570000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.992941570000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.492941570000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.492941570000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.992941570000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.992941570000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.367952445000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.367952445000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.867952445000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.867952445000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.367952445000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.367952445000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.867952445000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.867952445000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Cd # 33 coordinates: [ 0.250000000000000, 0.242935510000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.750000000000000, 0.242935510000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.250000000000000, 0.742935510000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.750000000000000, 0.742935510000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.250000000000000, 0.242935510000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 38 coordinates: [ 0.750000000000000, 0.242935510000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 39 coordinates: [ 0.250000000000000, 0.742935510000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 40 coordinates: [ 0.750000000000000, 0.742935510000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 41 coordinates: [ 0.000000000000000, 0.492935510000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 42 coordinates: [ 0.500000000000000, 0.492935510000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 43 coordinates: [ 0.000000000000000, 0.992935510000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 44 coordinates: [ 0.500000000000000, 0.992935510000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 45 coordinates: [ 0.000000000000000, 0.492935510000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 46 coordinates: [ 0.500000000000000, 0.492935510000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 47 coordinates: [ 0.000000000000000, 0.992935510000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 48 coordinates: [ 0.500000000000000, 0.992935510000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Sn # 49 coordinates: [ 0.250000000000000, 0.117936525000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.750000000000000, 0.117936525000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.250000000000000, 0.617936525000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.750000000000000, 0.617936525000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.250000000000000, 0.117936525000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 54 coordinates: [ 0.750000000000000, 0.117936525000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 55 coordinates: [ 0.250000000000000, 0.617936525000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 56 coordinates: [ 0.750000000000000, 0.617936525000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 57 coordinates: [ 0.000000000000000, 0.367936525000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 58 coordinates: [ 0.500000000000000, 0.367936525000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 59 coordinates: [ 0.000000000000000, 0.867936525000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 60 coordinates: [ 0.500000000000000, 0.867936525000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 61 coordinates: [ 0.000000000000000, 0.367936525000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 62 coordinates: [ 0.500000000000000, 0.367936525000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 63 coordinates: [ 0.000000000000000, 0.867936525000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 64 coordinates: [ 0.500000000000000, 0.867936525000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: S # 65 coordinates: [ 0.355610145000000, 0.180434135000000, 0.487504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.855610145000000, 0.180434135000000, 0.487504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.355610145000000, 0.680434135000000, 0.487504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.855610145000000, 0.680434135000000, 0.487504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.355610145000000, 0.180434135000000, 0.987504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.855610145000000, 0.180434135000000, 0.987504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.355610145000000, 0.680434135000000, 0.987504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.855610145000000, 0.680434135000000, 0.987504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.131888820000000, 0.055445325000000, 0.276275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.631888820000000, 0.055445325000000, 0.276275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.131888820000000, 0.555445325000000, 0.276275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.631888820000000, 0.555445325000000, 0.276275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.131888820000000, 0.055445325000000, 0.776275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.631888820000000, 0.055445325000000, 0.776275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.131888820000000, 0.555445325000000, 0.776275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.631888820000000, 0.555445325000000, 0.776275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.368111180000000, 0.055445325000000, 0.223724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.868111180000000, 0.055445325000000, 0.223724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.368111180000000, 0.555445325000000, 0.223724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.868111180000000, 0.555445325000000, 0.223724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.368111180000000, 0.055445325000000, 0.723724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.868111180000000, 0.055445325000000, 0.723724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.368111180000000, 0.555445325000000, 0.723724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.868111180000000, 0.555445325000000, 0.723724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.144389855000000, 0.180434135000000, 0.012495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.644389855000000, 0.180434135000000, 0.012495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.144389855000000, 0.680434135000000, 0.012495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.644389855000000, 0.680434135000000, 0.012495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.144389855000000, 0.180434135000000, 0.512495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.644389855000000, 0.180434135000000, 0.512495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.144389855000000, 0.680434135000000, 0.512495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.644389855000000, 0.680434135000000, 0.512495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.105610145000000, 0.430434135000000, 0.487504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.605610145000000, 0.430434135000000, 0.487504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.105610145000000, 0.930434135000000, 0.487504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.605610145000000, 0.930434135000000, 0.487504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.105610145000000, 0.430434135000000, 0.987504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 102 coordinates: [ 0.605610145000000, 0.430434135000000, 0.987504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 103 coordinates: [ 0.105610145000000, 0.930434135000000, 0.987504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 104 coordinates: [ 0.605610145000000, 0.930434135000000, 0.987504835000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 105 coordinates: [ 0.381888820000000, 0.305445325000000, 0.276275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.881888820000000, 0.305445325000000, 0.276275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.381888820000000, 0.805445325000000, 0.276275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.881888820000000, 0.805445325000000, 0.276275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.381888820000000, 0.305445325000000, 0.776275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 110 coordinates: [ 0.881888820000000, 0.305445325000000, 0.776275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 111 coordinates: [ 0.381888820000000, 0.805445325000000, 0.776275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 112 coordinates: [ 0.881888820000000, 0.805445325000000, 0.776275200000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 113 coordinates: [ 0.118111180000000, 0.305445325000000, 0.223724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 114 coordinates: [ 0.618111180000000, 0.305445325000000, 0.223724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 115 coordinates: [ 0.118111180000000, 0.805445325000000, 0.223724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 116 coordinates: [ 0.618111180000000, 0.805445325000000, 0.223724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 117 coordinates: [ 0.118111180000000, 0.305445325000000, 0.723724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 118 coordinates: [ 0.618111180000000, 0.305445325000000, 0.723724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 119 coordinates: [ 0.118111180000000, 0.805445325000000, 0.723724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 120 coordinates: [ 0.618111180000000, 0.805445325000000, 0.723724800000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 121 coordinates: [ 0.394389855000000, 0.430434135000000, 0.012495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 122 coordinates: [ 0.894389855000000, 0.430434135000000, 0.012495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 123 coordinates: [ 0.394389855000000, 0.930434135000000, 0.012495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 124 coordinates: [ 0.894389855000000, 0.930434135000000, 0.012495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 125 coordinates: [ 0.394389855000000, 0.430434135000000, 0.512495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 126 coordinates: [ 0.894389855000000, 0.430434135000000, 0.512495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 127 coordinates: [ 0.394389855000000, 0.930434135000000, 0.512495165000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 128 coordinates: [ 0.894389855000000, 0.930434135000000, 0.512495165000000 ] mass: 32.065000 reduced_to: 89born_effective_charge:- # 1 (Na) - [ 1.117544670000000, -0.000000000000000, 0.172062400000000 ] - [ 0.000000000000000, 0.986250260000000, 0.000000000000000 ] - [ -0.171022030000000, -0.000000000000000, 1.118833430000000 ]- # 2 (Na) - [ 1.312422450000000, 0.000000000000000, -0.067918690000000 ] - 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