# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6266d33f-6741-45f9-8825-f8183e58d855/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 KLaSiS4 / P2_1/m (11) / materials id 12924](https://mdr.nims.go.jp/datasets/b6339fca-3a69-4ea7-b335-d063c07b0878) ## 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, 2 ]primitive_cell: lattice: - [ 6.504315670000000, 0.000000000000000, -0.039115710000000 ] # a - [ 0.000000000000000, 6.515122460000000, 0.000000000000000 ] # b - [ -2.546981980000000, 0.000000000000000, 8.346727160000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.789603650000000, 0.250000000000000, 0.686246750000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.210396350000000, 0.750000000000000, 0.313753250000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.997235290000000, 0.495315000000000, 0.273746150000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.002764710000000, 0.995315000000000, 0.726253850000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.002764710000000, 0.504685000000000, 0.726253850000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.997235290000000, 0.004685000000000, 0.273746150000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.591851170000000, 0.250000000000000, 0.837597810000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.408148830000000, 0.750000000000000, 0.162402190000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.610028850000000, 0.250000000000000, 0.437476510000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.389971150000000, 0.750000000000000, 0.562523490000000 ] mass: 32.065000 - symbol: K # 11 coordinates: [ 0.274011900000000, 0.250000000000000, 0.066261110000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.725988100000000, 0.750000000000000, 0.933738890000000 ] mass: 39.098300 - symbol: La # 13 coordinates: [ 0.232974740000000, 0.250000000000000, 0.550998470000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.767025260000000, 0.750000000000000, 0.449001530000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.154026729729255, 0.000000000000000, 0.047000854051966 ] # a* - [ 0.000000000000000, 0.153489056597103, 0.000000000000000 ] # b* - [ 0.000721823629411, 0.000000000000000, 0.120027700986556 ] # c*unit_cell: lattice: - [ 6.504315670000000, 0.000000000000000, -0.039115710000000 ] # a - [ 0.000000000000000, 6.515122460000000, 0.000000000000000 ] # b - [ -2.546981980000000, 0.000000000000000, 8.346727160000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.789603650000000, 0.250000000000000, 0.686246750000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.210396350000000, 0.750000000000000, 0.313753250000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.997235290000000, 0.495315000000000, 0.273746150000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.002764710000000, 0.995315000000000, 0.726253850000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.002764710000000, 0.504685000000000, 0.726253850000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.997235290000000, 0.004685000000000, 0.273746150000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.591851170000000, 0.250000000000000, 0.837597810000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.408148830000000, 0.750000000000000, 0.162402190000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.610028850000000, 0.250000000000000, 0.437476510000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.389971150000000, 0.750000000000000, 0.562523490000000 ] mass: 32.065000 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.274011900000000, 0.250000000000000, 0.066261110000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.725988100000000, 0.750000000000000, 0.933738890000000 ] mass: 39.098300 reduced_to: 12 - symbol: La # 13 coordinates: [ 0.232974740000000, 0.250000000000000, 0.550998470000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.767025260000000, 0.750000000000000, 0.449001530000000 ] mass: 138.905470 reduced_to: 14supercell: lattice: - [ 13.008631340000001, 0.000000000000000, -0.078231420000000 ] # a - [ 0.000000000000000, 13.030244919999999, 0.000000000000000 ] # b - [ -5.093963960000000, 0.000000000000000, 16.693454320000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.394801825000000, 0.125000000000000, 0.343123375000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.894801825000000, 0.125000000000000, 0.343123375000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.394801825000000, 0.625000000000000, 0.343123375000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.894801825000000, 0.625000000000000, 0.343123375000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.394801825000000, 0.125000000000000, 0.843123375000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.894801825000000, 0.125000000000000, 0.843123375000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.394801825000000, 0.625000000000000, 0.843123375000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.894801825000000, 0.625000000000000, 0.843123375000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.105198175000000, 0.375000000000000, 0.156876625000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.605198175000000, 0.375000000000000, 0.156876625000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.105198175000000, 0.875000000000000, 0.156876625000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.605198175000000, 0.875000000000000, 0.156876625000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.105198175000000, 0.375000000000000, 0.656876625000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.605198175000000, 0.375000000000000, 0.656876625000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.105198175000000, 0.875000000000000, 0.656876625000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.605198175000000, 0.875000000000000, 0.656876625000000 ] mass: 28.085500 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.498617645000000, 0.247657500000000, 0.136873075000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.998617645000000, 0.247657500000000, 0.136873075000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.498617645000000, 0.747657500000000, 0.136873075000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.998617645000000, 0.747657500000000, 0.136873075000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.498617645000000, 0.247657500000000, 0.636873075000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.998617645000000, 0.247657500000000, 0.636873075000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.498617645000000, 0.747657500000000, 0.636873075000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.998617645000000, 0.747657500000000, 0.636873075000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.001382355000000, 0.497657500000000, 0.363126925000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.501382355000000, 0.497657500000000, 0.363126925000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.001382355000000, 0.997657500000000, 0.363126925000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.501382355000000, 0.997657500000000, 0.363126925000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.001382355000000, 0.497657500000000, 0.863126925000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.501382355000000, 0.497657500000000, 0.863126925000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.001382355000000, 0.997657500000000, 0.863126925000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.501382355000000, 0.997657500000000, 0.863126925000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.001382355000000, 0.252342500000000, 0.363126925000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.501382355000000, 0.252342500000000, 0.363126925000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.001382355000000, 0.752342500000000, 0.363126925000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.501382355000000, 0.752342500000000, 0.363126925000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.001382355000000, 0.252342500000000, 0.863126925000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.501382355000000, 0.252342500000000, 0.863126925000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.001382355000000, 0.752342500000000, 0.863126925000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.501382355000000, 0.752342500000000, 0.863126925000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.498617645000000, 0.002342500000000, 0.136873075000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.998617645000000, 0.002342500000000, 0.136873075000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.498617645000000, 0.502342500000000, 0.136873075000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.998617645000000, 0.502342500000000, 0.136873075000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.498617645000000, 0.002342500000000, 0.636873075000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.998617645000000, 0.002342500000000, 0.636873075000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.498617645000000, 0.502342500000000, 0.636873075000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.998617645000000, 0.502342500000000, 0.636873075000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.295925585000000, 0.125000000000000, 0.418798905000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.795925585000000, 0.125000000000000, 0.418798905000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.295925585000000, 0.625000000000000, 0.418798905000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.795925585000000, 0.625000000000000, 0.418798905000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.295925585000000, 0.125000000000000, 0.918798905000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.795925585000000, 0.125000000000000, 0.918798905000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.295925585000000, 0.625000000000000, 0.918798905000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.795925585000000, 0.625000000000000, 0.918798905000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.204074415000000, 0.375000000000000, 0.081201095000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.704074415000000, 0.375000000000000, 0.081201095000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.204074415000000, 0.875000000000000, 0.081201095000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.704074415000000, 0.875000000000000, 0.081201095000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.204074415000000, 0.375000000000000, 0.581201095000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.704074415000000, 0.375000000000000, 0.581201095000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.204074415000000, 0.875000000000000, 0.581201095000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.704074415000000, 0.875000000000000, 0.581201095000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.305014425000000, 0.125000000000000, 0.218738255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.805014425000000, 0.125000000000000, 0.218738255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.305014425000000, 0.625000000000000, 0.218738255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.805014425000000, 0.625000000000000, 0.218738255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.305014425000000, 0.125000000000000, 0.718738255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.805014425000000, 0.125000000000000, 0.718738255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.305014425000000, 0.625000000000000, 0.718738255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.805014425000000, 0.625000000000000, 0.718738255000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.194985575000000, 0.375000000000000, 0.281261745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.694985575000000, 0.375000000000000, 0.281261745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.194985575000000, 0.875000000000000, 0.281261745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.694985575000000, 0.875000000000000, 0.281261745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.194985575000000, 0.375000000000000, 0.781261745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.694985575000000, 0.375000000000000, 0.781261745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.194985575000000, 0.875000000000000, 0.781261745000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.694985575000000, 0.875000000000000, 0.781261745000000 ] mass: 32.065000 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.137005950000000, 0.125000000000000, 0.033130555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 82 coordinates: [ 0.637005950000000, 0.125000000000000, 0.033130555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 83 coordinates: [ 0.137005950000000, 0.625000000000000, 0.033130555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 84 coordinates: [ 0.637005950000000, 0.625000000000000, 0.033130555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 85 coordinates: [ 0.137005950000000, 0.125000000000000, 0.533130555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 86 coordinates: [ 0.637005950000000, 0.125000000000000, 0.533130555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 87 coordinates: [ 0.137005950000000, 0.625000000000000, 0.533130555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 88 coordinates: [ 0.637005950000000, 0.625000000000000, 0.533130555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 89 coordinates: [ 0.362994050000000, 0.375000000000000, 0.466869445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.862994050000000, 0.375000000000000, 0.466869445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.362994050000000, 0.875000000000000, 0.466869445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.862994050000000, 0.875000000000000, 0.466869445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.362994050000000, 0.375000000000000, 0.966869445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 94 coordinates: [ 0.862994050000000, 0.375000000000000, 0.966869445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 95 coordinates: [ 0.362994050000000, 0.875000000000000, 0.966869445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 96 coordinates: [ 0.862994050000000, 0.875000000000000, 0.966869445000000 ] mass: 39.098300 reduced_to: 89 - symbol: La # 97 coordinates: [ 0.116487370000000, 0.125000000000000, 0.275499235000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 98 coordinates: [ 0.616487370000000, 0.125000000000000, 0.275499235000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 99 coordinates: [ 0.116487370000000, 0.625000000000000, 0.275499235000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 100 coordinates: [ 0.616487370000000, 0.625000000000000, 0.275499235000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 101 coordinates: [ 0.116487370000000, 0.125000000000000, 0.775499235000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 102 coordinates: [ 0.616487370000000, 0.125000000000000, 0.775499235000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 103 coordinates: [ 0.116487370000000, 0.625000000000000, 0.775499235000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 104 coordinates: [ 0.616487370000000, 0.625000000000000, 0.775499235000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 105 coordinates: [ 0.383512630000000, 0.375000000000000, 0.224500765000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 106 coordinates: [ 0.883512630000000, 0.375000000000000, 0.224500765000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 107 coordinates: [ 0.383512630000000, 0.875000000000000, 0.224500765000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 108 coordinates: [ 0.883512630000000, 0.875000000000000, 0.224500765000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 109 coordinates: [ 0.383512630000000, 0.375000000000000, 0.724500765000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 110 coordinates: [ 0.883512630000000, 0.375000000000000, 0.724500765000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 111 coordinates: [ 0.383512630000000, 0.875000000000000, 0.724500765000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 112 coordinates: [ 0.883512630000000, 0.875000000000000, 0.724500765000000 ] mass: 138.905470 reduced_to: 105born_effective_charge:- # 1 (Si) - [ 2.886841580000000, 0.000000000000000, -0.025421740000000 ] - [ 0.000000000000000, 2.318618010000000, 0.000000000000000 ] - [ -0.452887810000000, 0.000000000000000, 1.478042090000000 ]- # 2 (Si) - [ 2.886841580000000, 0.000000000000000, -0.025421740000000 ] - [ 0.000000000000000, 2.318618010000000, 0.000000000000000 ] - [ -0.452887810000000, 0.000000000000000, 1.478042090000000 ]- # 3 (S) - [ -1.901874270000000, -0.030677720000000, 0.080269170000000 ] - [ -0.031665100000000, -2.269242310000000, 0.175487780000000 ] - [ 0.085727070000000, 0.102207760000000, -1.177336450000000 ]- # 4 (S) - [ -1.901874270000000, 0.030677720000000, 0.080269170000000 ] - [ 0.031665100000000, -2.269242310000000, -0.175487780000000 ] - [ 0.085727070000000, -0.102207760000000, -1.177336450000000 ]- # 5 (S) - [ -1.901874270000000, -0.030677720000000, 0.080269170000000 ] - [ -0.031665100000000, -2.269242310000000, 0.175487780000000 ] - [ 0.085727070000000, 0.102207760000000, -1.177336450000000 ]- # 6 (S) - [ -1.901874270000000, 0.030677720000000, 0.080269170000000 ] - [ 0.031665100000000, -2.269242310000000, -0.175487780000000 ] - [ 0.085727070000000, -0.102207760000000, -1.177336450000000 ]- # 7 (S) - [ -2.438777430000000, 0.000000000000000, 0.101860030000000 ] - [ 0.000000000000000, -0.995630990000000, 0.000000000000000 ] - [ 0.351459240000000, 0.000000000000000, -1.750023240000000 ]- # 8 (S) - [ -2.438777430000000, 0.000000000000000, 0.101860030000000 ] - [ 0.000000000000000, -0.995630990000000, 0.000000000000000 ] - [ 0.351459240000000, 0.000000000000000, -1.750023240000000 ]- # 9 (S) - [ -2.317424830000000, 0.000000000000000, -0.169523030000000 ] - [ 0.000000000000000, -1.899075110000000, 0.000000000000000 ] - [ -0.144248600000000, 0.000000000000000, -1.396927430000000 ]- # 10 (S) - [ -2.317424830000000, 0.000000000000000, -0.169523030000000 ] - [ 0.000000000000000, -1.899075110000000, 0.000000000000000 ] - 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