# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4acd625-8194-4da1-a2e6-d9832764cbda/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 Mg(AlS2)2 / Pnma (62) / materials id 3872](https://mdr.nims.go.jp/datasets/f8e41d70-f035-4807-acb1-320757ca0484) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.486003990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.194902250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.911037490000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.265294150000000, 0.750000000000000, 0.000860980000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.234705850000000, 0.250000000000000, 0.500860980000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.734705850000000, 0.250000000000000, 0.999139020000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.765294150000000, 0.750000000000000, 0.499139020000000 ] mass: 24.305000 - symbol: Al # 5 coordinates: [ 0.084921740000000, 0.750000000000000, 0.590368030000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.415078260000000, 0.250000000000000, 0.090368030000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.915078260000000, 0.250000000000000, 0.409631970000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.584921740000000, 0.750000000000000, 0.909631970000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: S # 13 coordinates: [ 0.084443730000000, 0.750000000000000, 0.212035080000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.415556270000000, 0.250000000000000, 0.712035080000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.915556270000000, 0.250000000000000, 0.787964920000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.584443730000000, 0.750000000000000, 0.287964920000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.425014650000000, 0.750000000000000, 0.727696330000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.074985350000000, 0.250000000000000, 0.227696330000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.574985350000000, 0.250000000000000, 0.272303670000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.925014650000000, 0.750000000000000, 0.772303670000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.158614280000000, 0.996729980000000, 0.761814380000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.341385720000000, 0.003270020000000, 0.261814380000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.841385720000000, 0.496729980000000, 0.238185620000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.658614280000000, 0.503270020000000, 0.738185620000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.841385720000000, 0.003270020000000, 0.238185620000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.658614280000000, 0.996729980000000, 0.738185620000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.158614280000000, 0.503270020000000, 0.761814380000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.341385720000000, 0.496729980000000, 0.261814380000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.080089674871232, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.138987294789168, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169175039355063 ] # c*unit_cell: lattice: - [ 12.486003990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.194902250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.911037490000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.265294150000000, 0.750000000000000, 0.000860980000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.234705850000000, 0.250000000000000, 0.500860980000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.734705850000000, 0.250000000000000, 0.999139020000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.765294150000000, 0.750000000000000, 0.499139020000000 ] mass: 24.305000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.084921740000000, 0.750000000000000, 0.590368030000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.415078260000000, 0.250000000000000, 0.090368030000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.915078260000000, 0.250000000000000, 0.409631970000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.584921740000000, 0.750000000000000, 0.909631970000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.084443730000000, 0.750000000000000, 0.212035080000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.415556270000000, 0.250000000000000, 0.712035080000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.915556270000000, 0.250000000000000, 0.787964920000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.584443730000000, 0.750000000000000, 0.287964920000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.425014650000000, 0.750000000000000, 0.727696330000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.074985350000000, 0.250000000000000, 0.227696330000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.574985350000000, 0.250000000000000, 0.272303670000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.925014650000000, 0.750000000000000, 0.772303670000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.158614280000000, 0.996729980000000, 0.761814380000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.341385720000000, 0.003270020000000, 0.261814380000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.841385720000000, 0.496729980000000, 0.238185620000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.658614280000000, 0.503270020000000, 0.738185620000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.841385720000000, 0.003270020000000, 0.238185620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.658614280000000, 0.996729980000000, 0.738185620000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.158614280000000, 0.503270020000000, 0.761814380000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.341385720000000, 0.496729980000000, 0.261814380000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 12.486003990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.389804500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.822074980000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.265294150000000, 0.375000000000000, 0.000430490000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.265294150000000, 0.875000000000000, 0.000430490000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.265294150000000, 0.375000000000000, 0.500430490000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.265294150000000, 0.875000000000000, 0.500430490000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.234705850000000, 0.125000000000000, 0.250430490000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.234705850000000, 0.625000000000000, 0.250430490000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.234705850000000, 0.125000000000000, 0.750430490000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.234705850000000, 0.625000000000000, 0.750430490000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.734705850000000, 0.125000000000000, 0.499569510000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.734705850000000, 0.625000000000000, 0.499569510000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.734705850000000, 0.125000000000000, 0.999569510000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.734705850000000, 0.625000000000000, 0.999569510000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.765294150000000, 0.375000000000000, 0.249569510000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.765294150000000, 0.875000000000000, 0.249569510000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.765294150000000, 0.375000000000000, 0.749569510000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.765294150000000, 0.875000000000000, 0.749569510000000 ] mass: 24.305000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.084921740000000, 0.375000000000000, 0.295184015000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.084921740000000, 0.875000000000000, 0.295184015000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.084921740000000, 0.375000000000000, 0.795184015000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.084921740000000, 0.875000000000000, 0.795184015000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.415078260000000, 0.125000000000000, 0.045184015000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.415078260000000, 0.625000000000000, 0.045184015000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.415078260000000, 0.125000000000000, 0.545184015000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.415078260000000, 0.625000000000000, 0.545184015000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.915078260000000, 0.125000000000000, 0.204815985000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.915078260000000, 0.625000000000000, 0.204815985000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.915078260000000, 0.125000000000000, 0.704815985000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.915078260000000, 0.625000000000000, 0.704815985000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.584921740000000, 0.375000000000000, 0.454815985000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.584921740000000, 0.875000000000000, 0.454815985000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.584921740000000, 0.375000000000000, 0.954815985000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.584921740000000, 0.875000000000000, 0.954815985000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 46 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 47 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.084443730000000, 0.375000000000000, 0.106017540000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.084443730000000, 0.875000000000000, 0.106017540000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.084443730000000, 0.375000000000000, 0.606017540000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.084443730000000, 0.875000000000000, 0.606017540000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.415556270000000, 0.125000000000000, 0.356017540000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.415556270000000, 0.625000000000000, 0.356017540000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.415556270000000, 0.125000000000000, 0.856017540000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.415556270000000, 0.625000000000000, 0.856017540000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.915556270000000, 0.125000000000000, 0.393982460000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.915556270000000, 0.625000000000000, 0.393982460000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.915556270000000, 0.125000000000000, 0.893982460000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.915556270000000, 0.625000000000000, 0.893982460000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.584443730000000, 0.375000000000000, 0.143982460000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.584443730000000, 0.875000000000000, 0.143982460000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.584443730000000, 0.375000000000000, 0.643982460000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.584443730000000, 0.875000000000000, 0.643982460000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.425014650000000, 0.375000000000000, 0.363848165000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.425014650000000, 0.875000000000000, 0.363848165000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.425014650000000, 0.375000000000000, 0.863848165000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.425014650000000, 0.875000000000000, 0.863848165000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.074985350000000, 0.125000000000000, 0.113848165000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.074985350000000, 0.625000000000000, 0.113848165000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.074985350000000, 0.125000000000000, 0.613848165000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.074985350000000, 0.625000000000000, 0.613848165000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.574985350000000, 0.125000000000000, 0.136151835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.574985350000000, 0.625000000000000, 0.136151835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.574985350000000, 0.125000000000000, 0.636151835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.574985350000000, 0.625000000000000, 0.636151835000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.925014650000000, 0.375000000000000, 0.386151835000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.925014650000000, 0.875000000000000, 0.386151835000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.925014650000000, 0.375000000000000, 0.886151835000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.925014650000000, 0.875000000000000, 0.886151835000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.158614280000000, 0.498364990000000, 0.380907190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.158614280000000, 0.998364990000000, 0.380907190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.158614280000000, 0.498364990000000, 0.880907190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.158614280000000, 0.998364990000000, 0.880907190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.341385720000000, 0.001635010000000, 0.130907190000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.341385720000000, 0.501635010000000, 0.130907190000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.341385720000000, 0.001635010000000, 0.630907190000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.341385720000000, 0.501635010000000, 0.630907190000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.841385720000000, 0.248364990000000, 0.119092810000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.841385720000000, 0.748364990000000, 0.119092810000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.841385720000000, 0.248364990000000, 0.619092810000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.841385720000000, 0.748364990000000, 0.619092810000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.658614280000000, 0.251635010000000, 0.369092810000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.658614280000000, 0.751635010000000, 0.369092810000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.658614280000000, 0.251635010000000, 0.869092810000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.658614280000000, 0.751635010000000, 0.869092810000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.841385720000000, 0.001635010000000, 0.119092810000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.841385720000000, 0.501635010000000, 0.119092810000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.841385720000000, 0.001635010000000, 0.619092810000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.841385720000000, 0.501635010000000, 0.619092810000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.658614280000000, 0.498364990000000, 0.369092810000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.658614280000000, 0.998364990000000, 0.369092810000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.658614280000000, 0.498364990000000, 0.869092810000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.658614280000000, 0.998364990000000, 0.869092810000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.158614280000000, 0.251635010000000, 0.380907190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.158614280000000, 0.751635010000000, 0.380907190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.158614280000000, 0.251635010000000, 0.880907190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.158614280000000, 0.751635010000000, 0.880907190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.341385720000000, 0.248364990000000, 0.130907190000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.341385720000000, 0.748364990000000, 0.130907190000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.341385720000000, 0.248364990000000, 0.630907190000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.341385720000000, 0.748364990000000, 0.630907190000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Mg) - [ 2.811633630000000, 0.000000000000000, 0.235822800000000 ] - [ 0.000000000000000, 2.252682440000000, 0.000000000000000 ] - [ 0.020486880000000, 0.000000000000000, 2.247445080000000 ]- # 2 (Mg) - [ 2.811633630000000, 0.000000000000000, -0.235822800000000 ] - [ 0.000000000000000, 2.252682440000000, 0.000000000000000 ] - [ -0.020486880000000, 0.000000000000000, 2.247445080000000 ]- # 3 (Mg) - [ 2.811633630000000, 0.000000000000000, 0.235822800000000 ] - [ 0.000000000000000, 2.252682440000000, 0.000000000000000 ] - [ 0.020486880000000, 0.000000000000000, 2.247445080000000 ]- # 4 (Mg) - [ 2.811633630000000, 0.000000000000000, -0.235822800000000 ] - [ 0.000000000000000, 2.252682440000000, 0.000000000000000 ] - [ -0.020486880000000, 0.000000000000000, 2.247445080000000 ]- # 5 (Al) - [ 1.768202860000000, 0.000000000000000, 0.056813370000000 ] - [ 0.000000000000000, 2.270319230000000, 0.000000000000000 ] - [ -0.083469950000000, 0.000000000000000, 3.232869790000000 ]- # 6 (Al) - [ 1.768202860000000, 0.000000000000000, -0.056813370000000 ] - [ 0.000000000000000, 2.270319230000000, 0.000000000000000 ] - [ 0.083469950000000, 0.000000000000000, 3.232869790000000 ]- # 7 (Al) - [ 1.768202860000000, 0.000000000000000, 0.056813370000000 ] - [ 0.000000000000000, 2.270319230000000, 0.000000000000000 ] - [ -0.083469950000000, 0.000000000000000, 3.232869790000000 ]- # 8 (Al) - [ 1.768202860000000, 0.000000000000000, -0.056813370000000 ] - [ 0.000000000000000, 2.270319230000000, 0.000000000000000 ] - [ 0.083469950000000, 0.000000000000000, 3.232869790000000 ]- # 9 (Al) - [ 2.571108180000000, -0.375499070000000, -0.356305810000000 ] - [ -0.357751660000000, 3.516780660000000, 0.258225970000000 ] - [ -0.156361480000000, -0.033112040000000, 3.019438290000000 ]- # 10 (Al) - [ 2.571108180000000, -0.375499070000000, 0.356305810000000 ] - [ -0.357751660000000, 3.516780660000000, -0.258225970000000 ] - [ 0.156361480000000, 0.033112040000000, 3.019438290000000 ]- # 11 (Al) - [ 2.571108180000000, 0.375499070000000, -0.356305810000000 ] - [ 0.357751660000000, 3.516780660000000, -0.258225970000000 ] - [ -0.156361480000000, 0.033112040000000, 3.019438290000000 ]- # 12 (Al) - [ 2.571108180000000, 0.375499070000000, 0.356305810000000 ] - [ 0.357751660000000, 3.516780660000000, 0.258225970000000 ] - [ 0.156361480000000, -0.033112040000000, 3.019438290000000 ]- # 13 (S) - [ -1.455149150000000, 0.000000000000000, -0.140955440000000 ] - [ 0.000000000000000, -1.873027960000000, 0.000000000000000 ] - [ -0.166498930000000, 0.000000000000000, -2.713533110000000 ]- # 14 (S) - [ -1.455149150000000, 0.000000000000000, 0.140955440000000 ] - [ 0.000000000000000, -1.873027960000000, 0.000000000000000 ] - [ 0.166498930000000, 0.000000000000000, -2.713533110000000 ]- # 15 (S) - [ -1.455149150000000, 0.000000000000000, -0.140955440000000 ] - [ 0.000000000000000, -1.873027960000000, 0.000000000000000 ] - [ -0.166498930000000, 0.000000000000000, -2.713533110000000 ]- # 16 (S) - 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[ -0.254635150000000, -2.129208000000000, 0.038661100000000 ] - [ 0.222834500000000, 0.153388280000000, -1.919037410000000 ]- # 22 (S) - [ -1.864585200000000, -0.212569170000000, -0.179268790000000 ] - [ -0.254635150000000, -2.129208000000000, -0.038661100000000 ] - [ -0.222834500000000, -0.153388280000000, -1.919037410000000 ]- # 23 (S) - [ -1.864585200000000, 0.212569170000000, 0.179268790000000 ] - [ 0.254635150000000, -2.129208000000000, -0.038661100000000 ] - [ 0.222834500000000, -0.153388280000000, -1.919037410000000 ]- # 24 (S) - [ -1.864585200000000, 0.212569170000000, -0.179268790000000 ] - [ 0.254635150000000, -2.129208000000000, 0.038661100000000 ] - [ -0.222834500000000, 0.153388280000000, -1.919037410000000 ]- # 25 (S) - [ -1.864585200000000, -0.212569170000000, 0.179268790000000 ] - [ -0.254635150000000, -2.129208000000000, 0.038661100000000 ] - [ 0.222834500000000, 0.153388280000000, -1.919037410000000 ]- # 26 (S) - [ -1.864585200000000, -0.212569170000000, -0.179268790000000 ] - 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