# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88e00cca-dd93-4e4d-90c5-06bf4ae90080/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 CsClO3 / Pmn2_1 (31) / materials id 754202](https://mdr.nims.go.jp/datasets/0c6f2854-1da6-4f45-8475-b79fcf7ea6af) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.390401570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.555383010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.584431540000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.992315050000000, 0.493758980000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.007684950000000, 0.993758980000000 ] mass: 132.905452 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.460526790000000, 0.027818360000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.539473210000000, 0.527818360000000 ] mass: 35.453000 - symbol: O # 5 coordinates: [ 0.811793590000000, 0.507000490000000, 0.160607540000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.188206410000000, 0.507000490000000, 0.160607540000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.858502330000000, 0.470210230000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.688206410000000, 0.492999510000000, 0.660607540000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.311793590000000, 0.492999510000000, 0.660607540000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.141497670000000, 0.970210230000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.156484688645318, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.219520509648650, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151873399233489 ] # c*unit_cell: lattice: - [ 6.390401570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.555383010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.584431540000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.992315050000000, 0.493758980000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.007684950000000, 0.993758980000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.460526790000000, 0.027818360000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.539473210000000, 0.527818360000000 ] mass: 35.453000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.811793590000000, 0.507000490000000, 0.160607540000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.188206410000000, 0.507000490000000, 0.160607540000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.858502330000000, 0.470210230000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.688206410000000, 0.492999510000000, 0.660607540000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.311793590000000, 0.492999510000000, 0.660607540000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.141497670000000, 0.970210230000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 12.780803140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.666149030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.168863079999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.330771683333333, 0.246879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.330771683333333, 0.246879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.664105016666667, 0.246879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.664105016666667, 0.246879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.997438350000000, 0.246879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.997438350000000, 0.246879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.330771683333333, 0.746879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.330771683333333, 0.746879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.664105016666667, 0.746879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.664105016666667, 0.746879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.997438350000000, 0.746879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.997438350000000, 0.746879490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.002561650000000, 0.496879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.002561650000000, 0.496879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.335894983333333, 0.496879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.335894983333333, 0.496879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.669228316666667, 0.496879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.669228316666667, 0.496879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.002561650000000, 0.996879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.002561650000000, 0.996879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.335894983333333, 0.996879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.335894983333333, 0.996879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.669228316666667, 0.996879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.669228316666667, 0.996879490000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.153508930000000, 0.013909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.153508930000000, 0.013909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.486842263333333, 0.013909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.486842263333333, 0.013909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.820175596666667, 0.013909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.500000000000000, 0.820175596666667, 0.013909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.153508930000000, 0.513909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.153508930000000, 0.513909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.486842263333333, 0.513909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.486842263333333, 0.513909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.820175596666667, 0.513909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 36 coordinates: [ 0.500000000000000, 0.820175596666667, 0.513909180000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 37 coordinates: [ 0.250000000000000, 0.179824403333333, 0.263909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.750000000000000, 0.179824403333333, 0.263909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.250000000000000, 0.513157736666667, 0.263909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.750000000000000, 0.513157736666667, 0.263909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.250000000000000, 0.846491070000000, 0.263909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.846491070000000, 0.263909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.179824403333333, 0.763909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.179824403333333, 0.763909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 45 coordinates: [ 0.250000000000000, 0.513157736666667, 0.763909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 46 coordinates: [ 0.750000000000000, 0.513157736666667, 0.763909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.846491070000000, 0.763909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 48 coordinates: [ 0.750000000000000, 0.846491070000000, 0.763909180000000 ] mass: 35.453000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.405896795000000, 0.169000163333333, 0.080303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.905896795000000, 0.169000163333333, 0.080303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.405896795000000, 0.502333496666667, 0.080303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.905896795000000, 0.502333496666667, 0.080303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.405896795000000, 0.835666830000000, 0.080303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.905896795000000, 0.835666830000000, 0.080303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.405896795000000, 0.169000163333333, 0.580303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.905896795000000, 0.169000163333333, 0.580303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.405896795000000, 0.502333496666667, 0.580303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.905896795000000, 0.502333496666667, 0.580303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.405896795000000, 0.835666830000000, 0.580303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.905896795000000, 0.835666830000000, 0.580303770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.094103205000000, 0.169000163333333, 0.080303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.594103205000000, 0.169000163333333, 0.080303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.094103205000000, 0.502333496666667, 0.080303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.594103205000000, 0.502333496666667, 0.080303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.094103205000000, 0.835666830000000, 0.080303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.594103205000000, 0.835666830000000, 0.080303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.094103205000000, 0.169000163333333, 0.580303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 68 coordinates: [ 0.594103205000000, 0.169000163333333, 0.580303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 69 coordinates: [ 0.094103205000000, 0.502333496666667, 0.580303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 70 coordinates: [ 0.594103205000000, 0.502333496666667, 0.580303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 71 coordinates: [ 0.094103205000000, 0.835666830000000, 0.580303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 72 coordinates: [ 0.594103205000000, 0.835666830000000, 0.580303770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.286167443333333, 0.235105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.286167443333333, 0.235105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.619500776666667, 0.235105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.619500776666667, 0.235105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.952834110000000, 0.235105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.952834110000000, 0.235105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.286167443333333, 0.735105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.286167443333333, 0.735105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.619500776666667, 0.735105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.619500776666667, 0.735105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.952834110000000, 0.735105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.952834110000000, 0.735105115000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.344103205000000, 0.164333170000000, 0.330303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.844103205000000, 0.164333170000000, 0.330303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.344103205000000, 0.497666503333333, 0.330303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.844103205000000, 0.497666503333333, 0.330303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.344103205000000, 0.830999836666667, 0.330303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.844103205000000, 0.830999836666667, 0.330303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.344103205000000, 0.164333170000000, 0.830303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 92 coordinates: [ 0.844103205000000, 0.164333170000000, 0.830303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 93 coordinates: [ 0.344103205000000, 0.497666503333333, 0.830303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 94 coordinates: [ 0.844103205000000, 0.497666503333333, 0.830303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 95 coordinates: [ 0.344103205000000, 0.830999836666667, 0.830303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 96 coordinates: [ 0.844103205000000, 0.830999836666667, 0.830303770000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.155896795000000, 0.164333170000000, 0.330303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.655896795000000, 0.164333170000000, 0.330303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.155896795000000, 0.497666503333333, 0.330303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.655896795000000, 0.497666503333333, 0.330303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.155896795000000, 0.830999836666667, 0.330303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.655896795000000, 0.830999836666667, 0.330303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.155896795000000, 0.164333170000000, 0.830303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.655896795000000, 0.164333170000000, 0.830303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.155896795000000, 0.497666503333333, 0.830303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.655896795000000, 0.497666503333333, 0.830303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.155896795000000, 0.830999836666667, 0.830303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.655896795000000, 0.830999836666667, 0.830303770000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.047165890000000, 0.485105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.047165890000000, 0.485105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.380499223333333, 0.485105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.380499223333333, 0.485105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.000000000000000, 0.713832556666667, 0.485105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.500000000000000, 0.713832556666667, 0.485105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.047165890000000, 0.985105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.047165890000000, 0.985105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.000000000000000, 0.380499223333333, 0.985105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.500000000000000, 0.380499223333333, 0.985105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.000000000000000, 0.713832556666667, 0.985105115000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.500000000000000, 0.713832556666667, 0.985105115000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.415913750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.359324920000000, 0.126074360000000 ] - [ 0.000000000000000, 0.050578150000000, 1.305240050000000 ]- # 2 (Cs) - [ 1.415913750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.359324920000000, -0.126074360000000 ] - [ 0.000000000000000, -0.050578150000000, 1.305240050000000 ]- # 3 (Cl) - [ 2.909276570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.181884280000000, 0.819211660000000 ] - [ 0.000000000000000, 0.949574110000000, 1.600456800000000 ]- # 4 (Cl) - [ 2.909276570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.181884280000000, -0.819211660000000 ] - [ 0.000000000000000, -0.949574110000000, 1.600456800000000 ]- # 5 (O) - [ -1.733067460000000, 0.099418670000000, 0.704017750000000 ] - [ 0.337126630000000, -0.840575370000000, -0.317669050000000 ] - [ 0.342123070000000, -0.111702840000000, -1.015519390000000 ]- # 6 (O) - [ -1.733067460000000, -0.099418670000000, -0.704017750000000 ] - [ -0.337126630000000, -0.840575370000000, -0.317669050000000 ] - [ -0.342123070000000, -0.111702840000000, -1.015519390000000 ]- # 7 (O) - [ -0.859055410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.860058480000000, 0.249049300000000 ] - [ 0.000000000000000, 0.811392740000000, -0.874658060000000 ]- # 8 (O) - [ -1.733067460000000, 0.099418670000000, -0.704017750000000 ] - [ 0.337126630000000, -0.840575370000000, 0.317669050000000 ] - [ -0.342123070000000, 0.111702840000000, -1.015519390000000 ]- # 9 (O) - [ -1.733067460000000, -0.099418670000000, 0.704017750000000 ] - [ -0.337126630000000, -0.840575370000000, 0.317669050000000 ] - [ 0.342123070000000, 0.111702840000000, -1.015519390000000 ]- # 10 (O) - 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