# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4712b9c4-e3a5-4751-bdd9-f7b5d3b11d5d/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 Hg3(ClO)2 / P2_1/c (14) / materials id 22999](https://mdr.nims.go.jp/datasets/827fd283-1cd4-42c6-b38d-894dcf92e81d) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.329002700000000, 0.000000000000000, 0.009639810000000 ] # a - [ 0.000000000000000, 6.968630980000000, 0.000000000000000 ] # b - [ -2.725081380000000, 0.000000000000000, 6.217472040000000 ] # c points: - symbol: O # 1 coordinates: [ 0.171881930000000, 0.394441750000000, 0.439670230000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.828118070000000, 0.894441750000000, 0.060329770000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.828118070000000, 0.605558250000000, 0.560329770000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.171881930000000, 0.105558250000000, 0.939670230000000 ] mass: 15.999400 - symbol: Cl # 5 coordinates: [ 0.715424690000000, 0.371666150000000, 0.952614530000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.284575310000000, 0.871666150000000, 0.547385470000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.715424690000000, 0.128333850000000, 0.452614530000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.284575310000000, 0.628333850000000, 0.047385470000000 ] mass: 35.453000 - symbol: Hg # 9 coordinates: [ 0.078401390000000, 0.133212130000000, 0.242343830000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.921598610000000, 0.633212130000000, 0.257656170000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.921598610000000, 0.866787870000000, 0.757656170000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.078401390000000, 0.366787870000000, 0.742343830000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.157897368610122, 0.000000000000000, 0.069205486793060 ] # a* - [ 0.000000000000000, 0.143500208702399, 0.000000000000000 ] # b* - [ -0.000244810209537, 0.000000000000000, 0.160729773423534 ] # c*unit_cell: lattice: - [ 6.329002700000000, 0.000000000000000, 0.009639810000000 ] # a - [ 0.000000000000000, 6.968630980000000, 0.000000000000000 ] # b - [ -2.725081380000000, 0.000000000000000, 6.217472040000000 ] # c points: - symbol: O # 1 coordinates: [ 0.171881930000000, 0.394441750000000, 0.439670230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.828118070000000, 0.894441750000000, 0.060329770000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.828118070000000, 0.605558250000000, 0.560329770000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.171881930000000, 0.105558250000000, 0.939670230000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.715424690000000, 0.371666150000000, 0.952614530000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.284575310000000, 0.871666150000000, 0.547385470000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.715424690000000, 0.128333850000000, 0.452614530000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.284575310000000, 0.628333850000000, 0.047385470000000 ] mass: 35.453000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.078401390000000, 0.133212130000000, 0.242343830000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.921598610000000, 0.633212130000000, 0.257656170000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.921598610000000, 0.866787870000000, 0.757656170000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.078401390000000, 0.366787870000000, 0.742343830000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 14supercell: lattice: - [ 12.658005400000000, 0.000000000000000, 0.019279620000000 ] # a - [ 0.000000000000000, 13.937261960000001, 0.000000000000000 ] # b - [ -5.450162760000000, 0.000000000000000, 12.434944079999999 ] # c points: - symbol: O # 1 coordinates: [ 0.085940965000000, 0.197220875000000, 0.219835115000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.585940965000000, 0.197220875000000, 0.219835115000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.085940965000000, 0.697220875000000, 0.219835115000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.585940965000000, 0.697220875000000, 0.219835115000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.085940965000000, 0.197220875000000, 0.719835115000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.585940965000000, 0.197220875000000, 0.719835115000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.085940965000000, 0.697220875000000, 0.719835115000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.585940965000000, 0.697220875000000, 0.719835115000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.414059035000000, 0.447220875000000, 0.030164885000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.914059035000000, 0.447220875000000, 0.030164885000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.414059035000000, 0.947220875000000, 0.030164885000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.914059035000000, 0.947220875000000, 0.030164885000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.414059035000000, 0.447220875000000, 0.530164885000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.914059035000000, 0.447220875000000, 0.530164885000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.414059035000000, 0.947220875000000, 0.530164885000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.914059035000000, 0.947220875000000, 0.530164885000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.414059035000000, 0.302779125000000, 0.280164885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.914059035000000, 0.302779125000000, 0.280164885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.414059035000000, 0.802779125000000, 0.280164885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.914059035000000, 0.802779125000000, 0.280164885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.414059035000000, 0.302779125000000, 0.780164885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.914059035000000, 0.302779125000000, 0.780164885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.414059035000000, 0.802779125000000, 0.780164885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.914059035000000, 0.802779125000000, 0.780164885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.085940965000000, 0.052779125000000, 0.469835115000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.585940965000000, 0.052779125000000, 0.469835115000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.085940965000000, 0.552779125000000, 0.469835115000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.585940965000000, 0.552779125000000, 0.469835115000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.085940965000000, 0.052779125000000, 0.969835115000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.585940965000000, 0.052779125000000, 0.969835115000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.085940965000000, 0.552779125000000, 0.969835115000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.585940965000000, 0.552779125000000, 0.969835115000000 ] mass: 15.999400 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.357712345000000, 0.185833075000000, 0.476307265000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.857712345000000, 0.185833075000000, 0.476307265000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.357712345000000, 0.685833075000000, 0.476307265000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.857712345000000, 0.685833075000000, 0.476307265000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.357712345000000, 0.185833075000000, 0.976307265000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.857712345000000, 0.185833075000000, 0.976307265000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.357712345000000, 0.685833075000000, 0.976307265000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.857712345000000, 0.685833075000000, 0.976307265000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.142287655000000, 0.435833075000000, 0.273692735000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.642287655000000, 0.435833075000000, 0.273692735000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.142287655000000, 0.935833075000000, 0.273692735000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.642287655000000, 0.935833075000000, 0.273692735000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.142287655000000, 0.435833075000000, 0.773692735000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.642287655000000, 0.435833075000000, 0.773692735000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.142287655000000, 0.935833075000000, 0.773692735000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.642287655000000, 0.935833075000000, 0.773692735000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.357712345000000, 0.064166925000000, 0.226307265000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.857712345000000, 0.064166925000000, 0.226307265000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.357712345000000, 0.564166925000000, 0.226307265000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.857712345000000, 0.564166925000000, 0.226307265000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.357712345000000, 0.064166925000000, 0.726307265000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.857712345000000, 0.064166925000000, 0.726307265000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.357712345000000, 0.564166925000000, 0.726307265000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.857712345000000, 0.564166925000000, 0.726307265000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.142287655000000, 0.314166925000000, 0.023692735000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.642287655000000, 0.314166925000000, 0.023692735000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.142287655000000, 0.814166925000000, 0.023692735000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.642287655000000, 0.814166925000000, 0.023692735000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.142287655000000, 0.314166925000000, 0.523692735000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.642287655000000, 0.314166925000000, 0.523692735000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.142287655000000, 0.814166925000000, 0.523692735000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.642287655000000, 0.814166925000000, 0.523692735000000 ] mass: 35.453000 reduced_to: 57 - symbol: Hg # 65 coordinates: [ 0.039200695000000, 0.066606065000000, 0.121171915000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.539200695000000, 0.066606065000000, 0.121171915000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.039200695000000, 0.566606065000000, 0.121171915000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.539200695000000, 0.566606065000000, 0.121171915000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.039200695000000, 0.066606065000000, 0.621171915000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 70 coordinates: [ 0.539200695000000, 0.066606065000000, 0.621171915000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 71 coordinates: [ 0.039200695000000, 0.566606065000000, 0.621171915000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 72 coordinates: [ 0.539200695000000, 0.566606065000000, 0.621171915000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 73 coordinates: [ 0.460799305000000, 0.316606065000000, 0.128828085000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.960799305000000, 0.316606065000000, 0.128828085000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.460799305000000, 0.816606065000000, 0.128828085000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.960799305000000, 0.816606065000000, 0.128828085000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.460799305000000, 0.316606065000000, 0.628828085000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.960799305000000, 0.316606065000000, 0.628828085000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.460799305000000, 0.816606065000000, 0.628828085000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.960799305000000, 0.816606065000000, 0.628828085000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.460799305000000, 0.433393935000000, 0.378828085000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 82 coordinates: [ 0.960799305000000, 0.433393935000000, 0.378828085000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 83 coordinates: [ 0.460799305000000, 0.933393935000000, 0.378828085000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 84 coordinates: [ 0.960799305000000, 0.933393935000000, 0.378828085000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 85 coordinates: [ 0.460799305000000, 0.433393935000000, 0.878828085000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 86 coordinates: [ 0.960799305000000, 0.433393935000000, 0.878828085000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 87 coordinates: [ 0.460799305000000, 0.933393935000000, 0.878828085000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 88 coordinates: [ 0.960799305000000, 0.933393935000000, 0.878828085000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 89 coordinates: [ 0.039200695000000, 0.183393935000000, 0.371171915000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 90 coordinates: [ 0.539200695000000, 0.183393935000000, 0.371171915000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 91 coordinates: [ 0.039200695000000, 0.683393935000000, 0.371171915000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 92 coordinates: [ 0.539200695000000, 0.683393935000000, 0.371171915000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 93 coordinates: [ 0.039200695000000, 0.183393935000000, 0.871171915000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 94 coordinates: [ 0.539200695000000, 0.183393935000000, 0.871171915000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 95 coordinates: [ 0.039200695000000, 0.683393935000000, 0.871171915000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 96 coordinates: [ 0.539200695000000, 0.683393935000000, 0.871171915000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.396756030000000, -0.079285510000000, 0.035735300000000 ] - [ -0.268530520000000, -2.084553020000000, -0.165796710000000 ] - [ 0.103186530000000, -0.176950350000000, -1.843227780000000 ]- # 2 (O) - [ -2.396756030000000, 0.079285510000000, 0.035735300000000 ] - [ 0.268530520000000, -2.084553020000000, 0.165796710000000 ] - [ 0.103186530000000, 0.176950350000000, -1.843227780000000 ]- # 3 (O) - [ -2.396756030000000, -0.079285510000000, 0.035735300000000 ] - [ -0.268530520000000, -2.084553020000000, -0.165796710000000 ] - [ 0.103186530000000, -0.176950350000000, -1.843227780000000 ]- # 4 (O) - [ -2.396756030000000, 0.079285510000000, 0.035735300000000 ] - [ 0.268530520000000, -2.084553020000000, 0.165796710000000 ] - [ 0.103186530000000, 0.176950350000000, -1.843227780000000 ]- # 5 (Cl) - [ -1.239994350000000, -0.261115570000000, -0.234112490000000 ] - [ -0.131485330000000, -1.704201370000000, -0.125007430000000 ] - [ -0.202384910000000, 0.036136510000000, -1.771505530000000 ]- # 6 (Cl) - [ -1.239994350000000, 0.261115570000000, -0.234112490000000 ] - [ 0.131485330000000, -1.704201370000000, 0.125007430000000 ] - [ -0.202384910000000, -0.036136510000000, -1.771505530000000 ]- # 7 (Cl) - [ -1.239994350000000, 0.261115570000000, -0.234112490000000 ] - [ 0.131485330000000, -1.704201370000000, 0.125007430000000 ] - [ -0.202384910000000, -0.036136510000000, -1.771505530000000 ]- # 8 (Cl) - [ -1.239994350000000, -0.261115570000000, -0.234112490000000 ] - [ -0.131485330000000, -1.704201370000000, -0.125007430000000 ] - [ -0.202384910000000, 0.036136510000000, -1.771505530000000 ]- # 9 (Hg) - [ 2.162279550000000, 0.088912900000000, -0.143245220000000 ] - [ -0.003683190000000, 2.861828080000000, 0.140172540000000 ] - [ -0.180440970000000, 0.184691510000000, 2.728629540000000 ]- # 10 (Hg) - [ 2.162279550000000, -0.088912900000000, -0.143245220000000 ] - [ 0.003683190000000, 2.861828080000000, -0.140172540000000 ] - [ -0.180440970000000, -0.184691510000000, 2.728629540000000 ]- # 11 (Hg) - [ 2.162279550000000, 0.088912900000000, -0.143245220000000 ] - [ -0.003683190000000, 2.861828080000000, 0.140172540000000 ] - [ -0.180440970000000, 0.184691510000000, 2.728629540000000 ]- # 12 (Hg) - [ 2.162279550000000, -0.088912900000000, -0.143245220000000 ] - [ 0.003683190000000, 2.861828080000000, -0.140172540000000 ] - [ -0.180440970000000, -0.184691510000000, 2.728629540000000 ]- # 13 (Hg) - [ 2.948941670000000, 0.299004070000000, 0.683244810000000 ] - [ 0.382616910000000, 1.853852610000000, -0.135650910000000 ] - [ 0.559278710000000, -0.300370060000000, 1.772207520000000 ]- # 14 (Hg) - [ 2.948941670000000, -0.299004070000000, 0.683244810000000 ] - [ -0.382616910000000, 1.853852610000000, 0.135650910000000 ] - 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