# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb406bf4-a2db-4e1e-8683-9ea6951730e7/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 K2Hg2SCl4O3 / P2_1/m (11) / materials id 559061](https://mdr.nims.go.jp/datasets/e91ca861-4d71-42bb-9f61-7d4d67d960ac) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.583285190000000, 0.000000000000000, -0.021949500000000 ] # a - [ 0.000000000000000, 5.951837150000000, 0.000000000000000 ] # b - 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symbol: S # 10 coordinates: [ 0.307973890000000, 0.750000000000000, 0.617311540000000 ] mass: 32.065000 - symbol: Cl # 11 coordinates: [ 0.419595530000000, 0.250000000000000, 0.893504150000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.840661600000000, 0.250000000000000, 0.036618110000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.025201730000000, 0.750000000000000, 0.266931320000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.159338400000000, 0.750000000000000, 0.963381890000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.974798270000000, 0.250000000000000, 0.733068680000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.580404470000000, 0.750000000000000, 0.106495850000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.718472220000000, 0.750000000000000, 0.795852810000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.281527780000000, 0.250000000000000, 0.204147190000000 ] mass: 35.453000 - symbol: O # 19 coordinates: [ 0.144501690000000, 0.750000000000000, 0.574943500000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.362840150000000, 0.544876540000000, 0.568692530000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.855498310000000, 0.250000000000000, 0.425056500000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.637159850000000, 0.455123460000000, 0.431307470000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.637159850000000, 0.044876540000000, 0.431307470000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.362840150000000, 0.955123460000000, 0.568692530000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.104437481424524, 0.000000000000000, 0.038915192443659 ] # a* - [ 0.000000000000000, 0.168015349680728, 0.000000000000000 ] # b* - [ 0.000237875252295, 0.000000000000000, 0.103857781835162 ] # c*unit_cell: lattice: - [ 9.583285190000000, 0.000000000000000, -0.021949500000000 ] # a - [ 0.000000000000000, 5.951837150000000, 0.000000000000000 ] # b - [ -3.590827580000000, 0.000000000000000, 9.636775900000000 ] # c points: - symbol: K # 1 coordinates: [ 0.601150190000000, 0.250000000000000, 0.680129470000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.128378330000000, 0.250000000000000, 0.435125190000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.398849810000000, 0.750000000000000, 0.319870530000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.871621670000000, 0.750000000000000, 0.564874810000000 ] mass: 39.098300 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.405200300000000, 0.750000000000000, 0.867050190000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.113334730000000, 0.250000000000000, 0.971652840000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.886665270000000, 0.750000000000000, 0.028347160000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.594799700000000, 0.250000000000000, 0.132949810000000 ] mass: 200.590000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.692026110000000, 0.250000000000000, 0.382688460000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.307973890000000, 0.750000000000000, 0.617311540000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.419595530000000, 0.250000000000000, 0.893504150000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.840661600000000, 0.250000000000000, 0.036618110000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.025201730000000, 0.750000000000000, 0.266931320000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.159338400000000, 0.750000000000000, 0.963381890000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.974798270000000, 0.250000000000000, 0.733068680000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.580404470000000, 0.750000000000000, 0.106495850000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.718472220000000, 0.750000000000000, 0.795852810000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.281527780000000, 0.250000000000000, 0.204147190000000 ] mass: 35.453000 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.144501690000000, 0.750000000000000, 0.574943500000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.362840150000000, 0.544876540000000, 0.568692530000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.855498310000000, 0.250000000000000, 0.425056500000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.637159850000000, 0.455123460000000, 0.431307470000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.637159850000000, 0.044876540000000, 0.431307470000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.362840150000000, 0.955123460000000, 0.568692530000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 19.166570380000000, 0.000000000000000, -0.043899000000000 ] # a - [ 0.000000000000000, 11.903674300000000, 0.000000000000000 ] # b - [ -3.590827580000000, 0.000000000000000, 9.636775900000000 ] # c points: - symbol: K # 1 coordinates: [ 0.300575095000000, 0.125000000000000, 0.680129470000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.800575095000000, 0.125000000000000, 0.680129470000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.300575095000000, 0.625000000000000, 0.680129470000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.800575095000000, 0.625000000000000, 0.680129470000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.064189165000000, 0.125000000000000, 0.435125190000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.564189165000000, 0.125000000000000, 0.435125190000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.064189165000000, 0.625000000000000, 0.435125190000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.564189165000000, 0.625000000000000, 0.435125190000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.199424905000000, 0.375000000000000, 0.319870530000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.699424905000000, 0.375000000000000, 0.319870530000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.199424905000000, 0.875000000000000, 0.319870530000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.699424905000000, 0.875000000000000, 0.319870530000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.435810835000000, 0.375000000000000, 0.564874810000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.935810835000000, 0.375000000000000, 0.564874810000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.435810835000000, 0.875000000000000, 0.564874810000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.935810835000000, 0.875000000000000, 0.564874810000000 ] mass: 39.098300 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.202600150000000, 0.375000000000000, 0.867050190000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.702600150000000, 0.375000000000000, 0.867050190000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.202600150000000, 0.875000000000000, 0.867050190000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.702600150000000, 0.875000000000000, 0.867050190000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.056667365000000, 0.125000000000000, 0.971652840000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.556667365000000, 0.125000000000000, 0.971652840000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.056667365000000, 0.625000000000000, 0.971652840000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 24 coordinates: [ 0.556667365000000, 0.625000000000000, 0.971652840000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 25 coordinates: [ 0.443332635000000, 0.375000000000000, 0.028347160000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.943332635000000, 0.375000000000000, 0.028347160000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.443332635000000, 0.875000000000000, 0.028347160000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.943332635000000, 0.875000000000000, 0.028347160000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.297399850000000, 0.125000000000000, 0.132949810000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.797399850000000, 0.125000000000000, 0.132949810000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 31 coordinates: [ 0.297399850000000, 0.625000000000000, 0.132949810000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 32 coordinates: [ 0.797399850000000, 0.625000000000000, 0.132949810000000 ] mass: 200.590000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.346013055000000, 0.125000000000000, 0.382688460000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.846013055000000, 0.125000000000000, 0.382688460000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.346013055000000, 0.625000000000000, 0.382688460000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.846013055000000, 0.625000000000000, 0.382688460000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.153986945000000, 0.375000000000000, 0.617311540000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.653986945000000, 0.375000000000000, 0.617311540000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.153986945000000, 0.875000000000000, 0.617311540000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.653986945000000, 0.875000000000000, 0.617311540000000 ] mass: 32.065000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.209797765000000, 0.125000000000000, 0.893504150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.709797765000000, 0.125000000000000, 0.893504150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.209797765000000, 0.625000000000000, 0.893504150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.709797765000000, 0.625000000000000, 0.893504150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.420330800000000, 0.125000000000000, 0.036618110000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.920330800000000, 0.125000000000000, 0.036618110000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.420330800000000, 0.625000000000000, 0.036618110000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.920330800000000, 0.625000000000000, 0.036618110000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.012600865000000, 0.375000000000000, 0.266931320000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.512600865000000, 0.375000000000000, 0.266931320000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.012600865000000, 0.875000000000000, 0.266931320000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.512600865000000, 0.875000000000000, 0.266931320000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.079669200000000, 0.375000000000000, 0.963381890000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.579669200000000, 0.375000000000000, 0.963381890000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.079669200000000, 0.875000000000000, 0.963381890000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.579669200000000, 0.875000000000000, 0.963381890000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.487399135000000, 0.125000000000000, 0.733068680000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.987399135000000, 0.125000000000000, 0.733068680000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.487399135000000, 0.625000000000000, 0.733068680000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.987399135000000, 0.625000000000000, 0.733068680000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.290202235000000, 0.375000000000000, 0.106495850000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.790202235000000, 0.375000000000000, 0.106495850000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.290202235000000, 0.875000000000000, 0.106495850000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.790202235000000, 0.875000000000000, 0.106495850000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.359236110000000, 0.375000000000000, 0.795852810000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.859236110000000, 0.375000000000000, 0.795852810000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.359236110000000, 0.875000000000000, 0.795852810000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.859236110000000, 0.875000000000000, 0.795852810000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.140763890000000, 0.125000000000000, 0.204147190000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.640763890000000, 0.125000000000000, 0.204147190000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.140763890000000, 0.625000000000000, 0.204147190000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.640763890000000, 0.625000000000000, 0.204147190000000 ] mass: 35.453000 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.072250845000000, 0.375000000000000, 0.574943500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.572250845000000, 0.375000000000000, 0.574943500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.072250845000000, 0.875000000000000, 0.574943500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.572250845000000, 0.875000000000000, 0.574943500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.181420075000000, 0.272438270000000, 0.568692530000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.681420075000000, 0.272438270000000, 0.568692530000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.181420075000000, 0.772438270000000, 0.568692530000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.681420075000000, 0.772438270000000, 0.568692530000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.427749155000000, 0.125000000000000, 0.425056500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.927749155000000, 0.125000000000000, 0.425056500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.427749155000000, 0.625000000000000, 0.425056500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.927749155000000, 0.625000000000000, 0.425056500000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.318579925000000, 0.227561730000000, 0.431307470000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.818579925000000, 0.227561730000000, 0.431307470000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.318579925000000, 0.727561730000000, 0.431307470000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.818579925000000, 0.727561730000000, 0.431307470000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.318579925000000, 0.022438270000000, 0.431307470000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.818579925000000, 0.022438270000000, 0.431307470000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.318579925000000, 0.522438270000000, 0.431307470000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.818579925000000, 0.522438270000000, 0.431307470000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.181420075000000, 0.477561730000000, 0.568692530000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.681420075000000, 0.477561730000000, 0.568692530000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.181420075000000, 0.977561730000000, 0.568692530000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.681420075000000, 0.977561730000000, 0.568692530000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (K) - [ 1.299919750000000, 0.000000000000000, 0.004202510000000 ] - [ 0.000000000000000, 1.235915160000000, 0.000000000000000 ] - [ -0.178619380000000, 0.000000000000000, 1.380438320000000 ]- # 2 (K) - [ 1.215667580000000, 0.000000000000000, 0.036802710000000 ] - [ 0.000000000000000, 1.300255210000000, 0.000000000000000 ] - [ 0.207155760000000, 0.000000000000000, 1.560245640000000 ]- # 3 (K) - [ 1.299919750000000, 0.000000000000000, 0.004202510000000 ] - [ 0.000000000000000, 1.235915160000000, 0.000000000000000 ] - [ -0.178619380000000, 0.000000000000000, 1.380438320000000 ]- # 4 (K) - [ 1.215667580000000, 0.000000000000000, 0.036802710000000 ] - [ 0.000000000000000, 1.300255210000000, 0.000000000000000 ] - [ 0.207155760000000, 0.000000000000000, 1.560245640000000 ]- # 5 (Hg) - [ 2.197583480000000, 0.000000000000000, 0.101477910000000 ] - [ 0.000000000000000, 1.935155610000000, 0.000000000000000 ] - [ -0.033170510000000, 0.000000000000000, 1.547538250000000 ]- # 6 (Hg) - [ 2.118830880000000, 0.000000000000000, 0.145133180000000 ] - [ 0.000000000000000, 2.296555300000000, 0.000000000000000 ] - [ 0.090466350000000, 0.000000000000000, 1.841709730000000 ]- # 7 (Hg) - [ 2.118830880000000, 0.000000000000000, 0.145133180000000 ] - [ 0.000000000000000, 2.296555300000000, 0.000000000000000 ] - [ 0.090466350000000, 0.000000000000000, 1.841709730000000 ]- # 8 (Hg) - [ 2.197583480000000, 0.000000000000000, 0.101477910000000 ] - [ 0.000000000000000, 1.935155610000000, 0.000000000000000 ] - [ -0.033170510000000, 0.000000000000000, 1.547538250000000 ]- # 9 (S) - 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