# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/612ccd73-103b-4fd3-ba12-c28e1980580f/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 AlSCl7 / Pc (7) / materials id 555805](https://mdr.nims.go.jp/datasets/8c9f0024-1346-4bba-9442-040906b8c653) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.761142380000000, 0.000000000000000, 0.056674070000000 ] # a - [ 0.000000000000000, 6.249331809999999, 0.000000000000000 ] # b - [ -3.034435790000000, 0.000000000000000, 12.139766699999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.457564650000000, 0.507448580000000, 0.852526220000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.457564650000000, 0.492551420000000, 0.352526220000000 ] mass: 26.981539 - symbol: S # 3 coordinates: [ 0.118305190000000, 0.913984630000000, 0.696398150000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.118305190000000, 0.086015370000000, 0.196398150000000 ] mass: 32.065000 - symbol: Cl # 5 coordinates: [ 0.939671210000000, 0.307067380000000, 0.102107880000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.173632040000000, 0.889875060000000, 0.078815090000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.696919310000000, 0.641002620000000, 0.977764740000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.939671210000000, 0.692932620000000, 0.602107880000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.907270080000000, 0.079779940000000, 0.752808170000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.696919310000000, 0.358997380000000, 0.477764740000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.481348190000000, 0.834811750000000, 0.351604000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.166345590000000, 0.600635970000000, 0.881852580000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.481348190000000, 0.165188250000000, 0.851604000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.166345590000000, 0.399364030000000, 0.381852580000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.467243710000000, 0.363335960000000, 0.194023160000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.173632040000000, 0.110124940000000, 0.578815090000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.467243710000000, 0.636664040000000, 0.694023160000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.907270080000000, 0.920220060000000, 0.252808170000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.147594754499669, 0.000000000000000, 0.036892538097133 ] # a* - [ 0.000000000000000, 0.160017107492969, 0.000000000000000 ] # b* - [ -0.000689040873261, 0.000000000000000, 0.082201674412195 ] # c*unit_cell: lattice: - [ 6.761142380000000, 0.000000000000000, 0.056674070000000 ] # a - [ 0.000000000000000, 6.249331810000000, 0.000000000000000 ] # b - [ -3.034435790000000, 0.000000000000000, 12.139766699999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.457564650000000, 0.507448580000000, 0.852526220000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.457564650000000, 0.492551420000000, 0.352526220000000 ] mass: 26.981539 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.118305190000000, 0.913984630000000, 0.696398150000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.118305190000000, 0.086015370000000, 0.196398150000000 ] mass: 32.065000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.939671210000000, 0.307067380000000, 0.102107880000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.173632040000000, 0.889875060000000, 0.078815090000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.696919310000000, 0.641002620000000, 0.977764740000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.939671210000000, 0.692932620000000, 0.602107880000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.907270080000000, 0.079779940000000, 0.752808170000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.696919310000000, 0.358997380000000, 0.477764740000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.481348190000000, 0.834811750000000, 0.351604000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.166345590000000, 0.600635970000000, 0.881852580000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.481348190000000, 0.165188250000000, 0.851604000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.166345590000000, 0.399364030000000, 0.381852580000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.467243710000000, 0.363335960000000, 0.194023160000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.173632040000000, 0.110124940000000, 0.578815090000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.467243710000000, 0.636664040000000, 0.694023160000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.907270080000000, 0.920220060000000, 0.252808170000000 ] mass: 35.453000 reduced_to: 18supercell: lattice: - [ 13.522284760000000, 0.000000000000000, 0.113348140000000 ] # a - [ 0.000000000000000, 18.747995430000000, 0.000000000000000 ] # b - [ -3.034435790000000, 0.000000000000000, 12.139766699999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.228782325000000, 0.169149526666667, 0.852526220000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.728782325000000, 0.169149526666667, 0.852526220000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.228782325000000, 0.502482860000000, 0.852526220000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.728782325000000, 0.502482860000000, 0.852526220000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.228782325000000, 0.835816193333333, 0.852526220000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.728782325000000, 0.835816193333333, 0.852526220000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.228782325000000, 0.164183806666667, 0.352526220000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.728782325000000, 0.164183806666667, 0.352526220000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.228782325000000, 0.497517140000000, 0.352526220000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 10 coordinates: [ 0.728782325000000, 0.497517140000000, 0.352526220000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 11 coordinates: [ 0.228782325000000, 0.830850473333333, 0.352526220000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.728782325000000, 0.830850473333333, 0.352526220000000 ] mass: 26.981539 reduced_to: 7 - symbol: S # 13 coordinates: [ 0.059152595000000, 0.304661543333333, 0.696398150000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.559152595000000, 0.304661543333333, 0.696398150000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.059152595000000, 0.637994876666667, 0.696398150000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.559152595000000, 0.637994876666667, 0.696398150000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.059152595000000, 0.971328210000000, 0.696398150000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.559152595000000, 0.971328210000000, 0.696398150000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 19 coordinates: [ 0.059152595000000, 0.028671790000000, 0.196398150000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.559152595000000, 0.028671790000000, 0.196398150000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.059152595000000, 0.362005123333333, 0.196398150000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 22 coordinates: [ 0.559152595000000, 0.362005123333333, 0.196398150000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 23 coordinates: [ 0.059152595000000, 0.695338456666667, 0.196398150000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.559152595000000, 0.695338456666667, 0.196398150000000 ] mass: 32.065000 reduced_to: 19 - symbol: Cl # 25 coordinates: [ 0.469835605000000, 0.102355793333333, 0.102107880000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.969835605000000, 0.102355793333333, 0.102107880000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.469835605000000, 0.435689126666667, 0.102107880000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.969835605000000, 0.435689126666667, 0.102107880000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.469835605000000, 0.769022460000000, 0.102107880000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.969835605000000, 0.769022460000000, 0.102107880000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.086816020000000, 0.296625020000000, 0.078815090000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.586816020000000, 0.296625020000000, 0.078815090000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.086816020000000, 0.629958353333333, 0.078815090000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 34 coordinates: [ 0.586816020000000, 0.629958353333333, 0.078815090000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 35 coordinates: [ 0.086816020000000, 0.963291686666667, 0.078815090000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 36 coordinates: [ 0.586816020000000, 0.963291686666667, 0.078815090000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 37 coordinates: [ 0.348459655000000, 0.213667540000000, 0.977764740000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.848459655000000, 0.213667540000000, 0.977764740000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.348459655000000, 0.547000873333333, 0.977764740000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.848459655000000, 0.547000873333333, 0.977764740000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.348459655000000, 0.880334206666667, 0.977764740000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 42 coordinates: [ 0.848459655000000, 0.880334206666667, 0.977764740000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 43 coordinates: [ 0.469835605000000, 0.230977540000000, 0.602107880000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.969835605000000, 0.230977540000000, 0.602107880000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.469835605000000, 0.564310873333333, 0.602107880000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 46 coordinates: [ 0.969835605000000, 0.564310873333333, 0.602107880000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 47 coordinates: [ 0.469835605000000, 0.897644206666667, 0.602107880000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 48 coordinates: [ 0.969835605000000, 0.897644206666667, 0.602107880000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 49 coordinates: [ 0.453635040000000, 0.026593313333333, 0.752808170000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.953635040000000, 0.026593313333333, 0.752808170000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.453635040000000, 0.359926646666667, 0.752808170000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.953635040000000, 0.359926646666667, 0.752808170000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.453635040000000, 0.693259980000000, 0.752808170000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.953635040000000, 0.693259980000000, 0.752808170000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.348459655000000, 0.119665793333333, 0.477764740000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.848459655000000, 0.119665793333333, 0.477764740000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.348459655000000, 0.452999126666667, 0.477764740000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.848459655000000, 0.452999126666667, 0.477764740000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.348459655000000, 0.786332460000000, 0.477764740000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.848459655000000, 0.786332460000000, 0.477764740000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.240674095000000, 0.278270583333333, 0.351604000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.740674095000000, 0.278270583333333, 0.351604000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.240674095000000, 0.611603916666667, 0.351604000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.740674095000000, 0.611603916666667, 0.351604000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.240674095000000, 0.944937250000000, 0.351604000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 66 coordinates: [ 0.740674095000000, 0.944937250000000, 0.351604000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 67 coordinates: [ 0.083172795000000, 0.200211990000000, 0.881852580000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.583172795000000, 0.200211990000000, 0.881852580000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 69 coordinates: [ 0.083172795000000, 0.533545323333333, 0.881852580000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 70 coordinates: [ 0.583172795000000, 0.533545323333333, 0.881852580000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 71 coordinates: [ 0.083172795000000, 0.866878656666667, 0.881852580000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 72 coordinates: [ 0.583172795000000, 0.866878656666667, 0.881852580000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 73 coordinates: [ 0.240674095000000, 0.055062750000000, 0.851604000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.740674095000000, 0.055062750000000, 0.851604000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.240674095000000, 0.388396083333333, 0.851604000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.740674095000000, 0.388396083333333, 0.851604000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.240674095000000, 0.721729416666667, 0.851604000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.740674095000000, 0.721729416666667, 0.851604000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.083172795000000, 0.133121343333333, 0.381852580000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.583172795000000, 0.133121343333333, 0.381852580000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 81 coordinates: [ 0.083172795000000, 0.466454676666667, 0.381852580000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 82 coordinates: [ 0.583172795000000, 0.466454676666667, 0.381852580000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 83 coordinates: [ 0.083172795000000, 0.799788010000000, 0.381852580000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 84 coordinates: [ 0.583172795000000, 0.799788010000000, 0.381852580000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 85 coordinates: [ 0.233621855000000, 0.121111986666667, 0.194023160000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.733621855000000, 0.121111986666667, 0.194023160000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.233621855000000, 0.454445320000000, 0.194023160000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.733621855000000, 0.454445320000000, 0.194023160000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.233621855000000, 0.787778653333333, 0.194023160000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.733621855000000, 0.787778653333333, 0.194023160000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.086816020000000, 0.036708313333333, 0.578815090000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 92 coordinates: [ 0.586816020000000, 0.036708313333333, 0.578815090000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 93 coordinates: [ 0.086816020000000, 0.370041646666667, 0.578815090000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 94 coordinates: [ 0.586816020000000, 0.370041646666667, 0.578815090000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 95 coordinates: [ 0.086816020000000, 0.703374980000000, 0.578815090000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 96 coordinates: [ 0.586816020000000, 0.703374980000000, 0.578815090000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 97 coordinates: [ 0.233621855000000, 0.212221346666667, 0.694023160000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.733621855000000, 0.212221346666667, 0.694023160000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.233621855000000, 0.545554680000000, 0.694023160000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.733621855000000, 0.545554680000000, 0.694023160000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.233621855000000, 0.878888013333333, 0.694023160000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.733621855000000, 0.878888013333333, 0.694023160000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.453635040000000, 0.306740020000000, 0.252808170000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 104 coordinates: [ 0.953635040000000, 0.306740020000000, 0.252808170000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 105 coordinates: [ 0.453635040000000, 0.640073353333333, 0.252808170000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 106 coordinates: [ 0.953635040000000, 0.640073353333333, 0.252808170000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 107 coordinates: [ 0.453635040000000, 0.973406686666667, 0.252808170000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 108 coordinates: [ 0.953635040000000, 0.973406686666667, 0.252808170000000 ] mass: 35.453000 reduced_to: 103born_effective_charge:- # 1 (Al) - [ 2.337888170000000, 0.049513810000000, 0.645235300000000 ] - [ -0.728276540000000, 2.639902150000000, -0.550088790000000 ] - [ 0.236972340000000, 0.414958590000000, 2.482100180000000 ]- # 2 (Al) - [ 2.337888170000000, -0.049513810000000, 0.645235300000000 ] - [ 0.728276540000000, 2.639902150000000, 0.550088790000000 ] - [ 0.236972340000000, -0.414958590000000, 2.482100180000000 ]- # 3 (S) - [ 2.568068160000000, -0.438840060000000, -0.080564090000000 ] - [ -0.470093640000000, 2.739726540000000, -0.285862940000000 ] - [ -0.116344740000000, -0.437261390000000, 2.220345670000000 ]- # 4 (S) - [ 2.568068160000000, 0.438840060000000, -0.080564090000000 ] - [ 0.470093640000000, 2.739726540000000, 0.285862940000000 ] - [ -0.116344740000000, 0.437261390000000, 2.220345670000000 ]- # 5 (Cl) - [ 0.077988730000000, -0.273687750000000, 0.099720370000000 ] - [ -0.053728820000000, 0.170090300000000, -0.064467080000000 ] - [ 0.140601090000000, -0.372856280000000, 0.091922930000000 ]- # 6 (Cl) - [ -0.162618150000000, 0.173426010000000, 0.120718100000000 ] - [ 0.162759700000000, -0.364465120000000, -0.318291600000000 ] - [ 0.057099400000000, -0.122686440000000, -0.166523620000000 ]- # 7 (Cl) - [ -1.128674030000000, 0.002760220000000, -0.820129140000000 ] - [ 0.325986930000000, -0.936045050000000, 0.365218050000000 ] - [ -0.742974670000000, -0.004178600000000, -1.371192340000000 ]- # 8 (Cl) - [ 0.077988730000000, 0.273687750000000, 0.099720370000000 ] - [ 0.053728820000000, 0.170090300000000, 0.064467080000000 ] - [ 0.140601090000000, 0.372856280000000, 0.091922930000000 ]- # 9 (Cl) - [ -0.627390280000000, 0.593513590000000, 0.139301850000000 ] - [ 0.711795940000000, -0.545732230000000, -0.192634410000000 ] - [ 0.361677990000000, -0.289816930000000, -0.181287140000000 ]- # 10 (Cl) - [ -1.128674030000000, -0.002760220000000, -0.820129140000000 ] - [ -0.325986930000000, -0.936045050000000, -0.365218050000000 ] - [ -0.742974670000000, 0.004178600000000, -1.371192340000000 ]- # 11 (Cl) - [ -0.902052730000000, 0.091425160000000, -0.164296370000000 ] - [ -0.040272530000000, -1.668955570000000, 0.152437250000000 ] - [ -0.122935800000000, 0.403498070000000, -0.666161940000000 ]- # 12 (Cl) - [ -1.182287980000000, 0.364709390000000, 0.204102650000000 ] - [ 0.594367780000000, -1.081805930000000, 0.028723220000000 ] - [ 0.153018370000000, 0.071532090000000, -1.279778420000000 ]- # 13 (Cl) - 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