# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b9734055-31ac-4c22-9068-f2b47bea6d41/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 Na2H6PtO6 / P-3 (147) / materials id 632760](https://mdr.nims.go.jp/datasets/195e008b-bd99-43e7-b993-5fa6672fb277) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.861107570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.930553790000000, 5.075868050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.390011720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.046414070000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.953585930000000 ] mass: 22.989769 - symbol: H # 3 coordinates: [ 0.675458960000000, 0.816328000000000, 0.426205100000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.183672000000000, 0.859130960000000, 0.426205100000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.140869040000000, 0.324541040000000, 0.426205100000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.324541040000000, 0.183672000000000, 0.573794900000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.816328000000000, 0.140869040000000, 0.573794900000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.859130960000000, 0.675458960000000, 0.573794900000000 ] mass: 1.007940 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: O # 10 coordinates: [ 0.705461470000000, 0.719918070000000, 0.256036710000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.280081930000000, 0.985543390000000, 0.256036710000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.014456610000000, 0.294538530000000, 0.256036710000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.294538530000000, 0.280081930000000, 0.743963290000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.719918070000000, 0.014456610000000, 0.743963290000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.985543390000000, 0.705461470000000, 0.743963290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.170616216825381, 0.098505318879020, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.197010637421909, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.227789824670445 ] # c*unit_cell: lattice: - [ 5.861107570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.930553790000000, 5.075868050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.390011720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.046414070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.953585930000000 ] mass: 22.989769 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.675458960000000, 0.816328000000000, 0.426205100000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.183672000000000, 0.859130960000000, 0.426205100000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.140869040000000, 0.324541040000000, 0.426205100000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.324541040000000, 0.183672000000000, 0.573794900000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.816328000000000, 0.140869040000000, 0.573794900000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.859130960000000, 0.675458960000000, 0.573794900000000 ] mass: 1.007940 reduced_to: 8 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.705461470000000, 0.719918070000000, 0.256036710000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.280081930000000, 0.985543390000000, 0.256036710000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.014456610000000, 0.294538530000000, 0.256036710000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.294538530000000, 0.280081930000000, 0.743963290000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.719918070000000, 0.014456610000000, 0.743963290000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.985543390000000, 0.705461470000000, 0.743963290000000 ] mass: 15.999400 reduced_to: 15supercell: lattice: - [ 11.722215139999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.861107580000000, 10.151736100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.780023440000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.023207035000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.023207035000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.023207035000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.023207035000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.523207035000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.523207035000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.523207035000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.523207035000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.476792965000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.476792965000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.476792965000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.476792965000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.976792965000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.976792965000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.976792965000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.976792965000000 ] mass: 22.989769 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.337729480000000, 0.408164000000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.837729480000000, 0.408164000000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.337729480000000, 0.908164000000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.837729480000000, 0.908164000000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.337729480000000, 0.408164000000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.837729480000000, 0.408164000000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.337729480000000, 0.908164000000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.837729480000000, 0.908164000000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.091836000000000, 0.429565480000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.591836000000000, 0.429565480000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.091836000000000, 0.929565480000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.591836000000000, 0.929565480000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.091836000000000, 0.429565480000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.591836000000000, 0.429565480000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.091836000000000, 0.929565480000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.591836000000000, 0.929565480000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.070434520000000, 0.162270520000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.570434520000000, 0.162270520000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.070434520000000, 0.662270520000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.570434520000000, 0.662270520000000, 0.213102550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.070434520000000, 0.162270520000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.570434520000000, 0.162270520000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.070434520000000, 0.662270520000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.570434520000000, 0.662270520000000, 0.713102550000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.162270520000000, 0.091836000000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.662270520000000, 0.091836000000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.162270520000000, 0.591836000000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.662270520000000, 0.591836000000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.162270520000000, 0.091836000000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.662270520000000, 0.091836000000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.162270520000000, 0.591836000000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.662270520000000, 0.591836000000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.408164000000000, 0.070434520000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.908164000000000, 0.070434520000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.408164000000000, 0.570434520000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.908164000000000, 0.570434520000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.408164000000000, 0.070434520000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.908164000000000, 0.070434520000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.408164000000000, 0.570434520000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.908164000000000, 0.570434520000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.429565480000000, 0.337729480000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.929565480000000, 0.337729480000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.429565480000000, 0.837729480000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.929565480000000, 0.837729480000000, 0.286897450000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.429565480000000, 0.337729480000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.929565480000000, 0.337729480000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.429565480000000, 0.837729480000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.929565480000000, 0.837729480000000, 0.786897450000000 ] mass: 1.007940 reduced_to: 57 - symbol: Pt # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.352730735000000, 0.359959035000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.852730735000000, 0.359959035000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.352730735000000, 0.859959035000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.852730735000000, 0.859959035000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.352730735000000, 0.359959035000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.852730735000000, 0.359959035000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.352730735000000, 0.859959035000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.852730735000000, 0.859959035000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.140040965000000, 0.492771695000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.640040965000000, 0.492771695000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.140040965000000, 0.992771695000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.640040965000000, 0.992771695000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.140040965000000, 0.492771695000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.640040965000000, 0.492771695000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.140040965000000, 0.992771695000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.640040965000000, 0.992771695000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.007228305000000, 0.147269265000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.507228305000000, 0.147269265000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.007228305000000, 0.647269265000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.507228305000000, 0.647269265000000, 0.128018355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.007228305000000, 0.147269265000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.507228305000000, 0.147269265000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.007228305000000, 0.647269265000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.507228305000000, 0.647269265000000, 0.628018355000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.147269265000000, 0.140040965000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.647269265000000, 0.140040965000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.147269265000000, 0.640040965000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.647269265000000, 0.640040965000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.147269265000000, 0.140040965000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.647269265000000, 0.140040965000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.147269265000000, 0.640040965000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.647269265000000, 0.640040965000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.359959035000000, 0.007228305000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.859959035000000, 0.007228305000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.359959035000000, 0.507228305000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.859959035000000, 0.507228305000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.359959035000000, 0.007228305000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.859959035000000, 0.007228305000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.359959035000000, 0.507228305000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.859959035000000, 0.507228305000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.492771695000000, 0.352730735000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.992771695000000, 0.352730735000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.492771695000000, 0.852730735000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.992771695000000, 0.852730735000000, 0.371981645000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.492771695000000, 0.352730735000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.992771695000000, 0.352730735000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.492771695000000, 0.852730735000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.992771695000000, 0.852730735000000, 0.871981645000000 ] mass: 15.999400 reduced_to: 113born_effective_charge:- # 1 (Na) - [ 1.233845250000000, 0.011629510000000, 0.000000000000000 ] - [ -0.011629510000000, 1.233845250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.868714670000000 ]- # 2 (Na) - [ 1.233845250000000, 0.011629510000000, 0.000000000000000 ] - [ -0.011629510000000, 1.233845250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.868714670000000 ]- # 3 (H) - [ 0.366135250000000, -0.064602630000000, -0.058408030000000 ] - [ -0.043757650000000, 0.269613110000000, 0.207486130000000 ] - 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