# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4527868-ecd1-4e9b-a502-ca0383f61d02/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 MgPSe3 / R-3 (148) / materials id 30943](https://mdr.nims.go.jp/datasets/c9b5858e-aa74-403c-b044-978d679dc1ad) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.181321253333337, 1.836736616666665, 6.812718156666659 ] # a - [ -3.181321196666663, 1.836736706666665, 6.812718156666659 ] # b - [ -0.000000056666664, -3.673473323333335, 6.812718156666659 ] # c points: - symbol: Mg # 1 coordinates: [ 0.168456260000000, 0.168456260000000, 0.168456260000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.831543750000000, 0.831543740000000, 0.831543750000000 ] mass: 24.305000 - symbol: P # 3 coordinates: [ 0.445575260000000, 0.445575270000000, 0.445575260000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.554424730000000, 0.554424740000001, 0.554424730000000 ] mass: 30.973762 - symbol: Se # 5 coordinates: [ 0.750900370000000, 0.086046370000000, 0.409643450000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.409643450000000, 0.750900360000000, 0.086046380000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.086046380000000, 0.409643440000000, 0.750900370000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.249099630000000, 0.913953620000001, 0.590356550000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.590356550000000, 0.249099630000001, 0.913953620000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.913953620000000, 0.590356550000001, 0.249099630000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.157167405841995, 0.090740641101134, 0.048928096784269 ] # a* - [ -0.157167403274930, 0.090740645950034, 0.048928096784269 ] # b* - [ -0.000000002567065, -0.181481287051169, 0.048928096784269 ] # c*unit_cell: lattice: - [ 6.362642450000000, -0.000000090000000, 0.000000000000000 ] # a - [ -3.181321140000000, 5.510210030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.438154470000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168456260000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164877080000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.501789590000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.498210410000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835122920000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831543740000000 ] mass: 24.305000 reduced_to: 2 - symbol: P # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112241930000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.221091400000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.445575260000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.554424740000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.778908600000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.887758070000000 ] mass: 30.973762 reduced_to: 8 - symbol: Se # 13 coordinates: [ 0.668703640000000, 0.672553280000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.327446720000000, 0.996150350000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.003849650000000, 0.331296360000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.997963030000000, 0.660780050000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.339219950000000, 0.337182980000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.662817020000000, 0.002036970000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.335370300000000, 0.005886620000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.994113380000000, 0.329483690000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.670516310000000, 0.664629700000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.664629700000000, 0.994113380000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.005886620000000, 0.670516310000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.329483690000000, 0.335370300000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 25 coordinates: [ 0.002036970000000, 0.339219950000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 26 coordinates: [ 0.660780050000000, 0.662817020000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 27 coordinates: [ 0.337182980000000, 0.997963030000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 28 coordinates: [ 0.331296360000000, 0.327446720000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 29 coordinates: [ 0.672553280000000, 0.003849650000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 30 coordinates: [ 0.996150350000000, 0.668703640000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 12.725284900000000, -0.000000180000000, 0.000000000000000 ] # a - [ -6.362642280000000, 11.020420059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.438154470000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168456260000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.168456260000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.168456260000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.168456260000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.164877080000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.164877080000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.164877080000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.164877080000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.501789590000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.501789590000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.501789590000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.501789590000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.498210410000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.498210410000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.498210410000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.498210410000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.835122920000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.835122920000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.835122920000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.835122920000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831543740000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.831543740000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.831543740000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.831543740000000 ] mass: 24.305000 reduced_to: 5 - symbol: P # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.112241930000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.112241930000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.112241930000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.112241930000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.221091400000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.221091400000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.221091400000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.221091400000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.445575260000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.445575260000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.445575260000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.445575260000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.554424740000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.554424740000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.554424740000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.554424740000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.778908600000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.778908600000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.778908600000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.778908600000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.887758070000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.887758070000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.887758070000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.887758070000000 ] mass: 30.973762 reduced_to: 29 - symbol: Se # 49 coordinates: [ 0.334351820000000, 0.336276640000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.834351820000000, 0.336276640000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.334351820000000, 0.836276640000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.834351820000000, 0.836276640000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.163723360000000, 0.498075175000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.663723360000000, 0.498075175000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.163723360000000, 0.998075175000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.663723360000000, 0.998075175000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.001924825000000, 0.165648180000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.501924825000000, 0.165648180000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.001924825000000, 0.665648180000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.501924825000000, 0.665648180000000, 0.082196730000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.498981515000000, 0.330390025000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.998981515000000, 0.330390025000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.498981515000000, 0.830390025000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.998981515000000, 0.830390025000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.169609975000000, 0.168591490000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.669609975000000, 0.168591490000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.169609975000000, 0.668591490000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.669609975000000, 0.668591490000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.331408510000000, 0.001018485000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.831408510000000, 0.001018485000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.331408510000000, 0.501018485000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.831408510000000, 0.501018485000000, 0.251136600000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.167685150000000, 0.002943310000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.667685150000000, 0.002943310000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 75 coordinates: [ 0.167685150000000, 0.502943310000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 76 coordinates: [ 0.667685150000000, 0.502943310000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 77 coordinates: [ 0.497056690000000, 0.164741845000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 78 coordinates: [ 0.997056690000000, 0.164741845000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 79 coordinates: [ 0.497056690000000, 0.664741845000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 80 coordinates: [ 0.997056690000000, 0.664741845000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 81 coordinates: [ 0.335258155000000, 0.332314850000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 82 coordinates: [ 0.835258155000000, 0.332314850000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 83 coordinates: [ 0.335258155000000, 0.832314850000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 84 coordinates: [ 0.835258155000000, 0.832314850000000, 0.415530060000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 85 coordinates: [ 0.332314850000000, 0.497056690000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 86 coordinates: [ 0.832314850000000, 0.497056690000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 87 coordinates: [ 0.332314850000000, 0.997056690000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 88 coordinates: [ 0.832314850000000, 0.997056690000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 89 coordinates: [ 0.002943310000000, 0.335258155000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 90 coordinates: [ 0.502943310000000, 0.335258155000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 91 coordinates: [ 0.002943310000000, 0.835258155000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 92 coordinates: [ 0.502943310000000, 0.835258155000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 93 coordinates: [ 0.164741845000000, 0.167685150000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 94 coordinates: [ 0.664741845000000, 0.167685150000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 95 coordinates: [ 0.164741845000000, 0.667685150000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 96 coordinates: [ 0.664741845000000, 0.667685150000000, 0.584469940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 97 coordinates: [ 0.001018485000000, 0.169609975000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 98 coordinates: [ 0.501018485000000, 0.169609975000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 99 coordinates: [ 0.001018485000000, 0.669609975000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 100 coordinates: [ 0.501018485000000, 0.669609975000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 101 coordinates: [ 0.330390025000000, 0.331408510000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 102 coordinates: [ 0.830390025000000, 0.331408510000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 103 coordinates: [ 0.330390025000000, 0.831408510000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 104 coordinates: [ 0.830390025000000, 0.831408510000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 105 coordinates: [ 0.168591490000000, 0.498981515000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 106 coordinates: [ 0.668591490000000, 0.498981515000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 107 coordinates: [ 0.168591490000000, 0.998981515000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 108 coordinates: [ 0.668591490000000, 0.998981515000000, 0.748863400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 109 coordinates: [ 0.165648180000000, 0.163723360000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 110 coordinates: [ 0.665648180000000, 0.163723360000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 111 coordinates: [ 0.165648180000000, 0.663723360000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 112 coordinates: [ 0.665648180000000, 0.663723360000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 113 coordinates: [ 0.336276640000000, 0.001924825000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 114 coordinates: [ 0.836276640000000, 0.001924825000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 115 coordinates: [ 0.336276640000000, 0.501924825000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 116 coordinates: [ 0.836276640000000, 0.501924825000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 117 coordinates: [ 0.498075175000000, 0.334351820000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 118 coordinates: [ 0.998075175000000, 0.334351820000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 119 coordinates: [ 0.498075175000000, 0.834351820000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 120 coordinates: [ 0.998075175000000, 0.834351820000000, 0.917803270000000 ] mass: 78.960000 reduced_to: 69born_effective_charge:- # 1 (Mg) - [ 2.545900030000000, 0.001239720000000, 0.000000000000000 ] - [ -0.001239720000000, 2.545900030000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.213675740000000 ]- # 2 (Mg) - [ 2.545900030000000, 0.001239720000000, 0.000000000000000 ] - [ -0.001239720000000, 2.545900030000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.213675740000000 ]- # 3 (P) - [ 2.387606360000000, -0.065584290000000, 0.000000000000000 ] - [ 0.065584290000000, 2.387606360000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.641923050000000 ]- # 4 (P) - [ 2.387606360000000, -0.065584290000000, 0.000000000000000 ] - [ 0.065584290000000, 2.387606360000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.641923050000000 ]- # 5 (Se) - [ -1.853200650000000, 0.077172980000000, -0.096315510000000 ] - [ 0.034276600000000, -1.435803610000000, 0.065265100000000 ] - [ 0.071903640000000, 0.028570940000000, -0.618532930000000 ]- # 6 (Se) - [ -1.491893786158134, 0.174324015259558, -0.008363479351658 ] - [ 0.131427634753526, -1.797110473841866, -0.116044228546156 ] - [ -0.060694979823666, 0.047984908698428, -0.618532930000000 ]- # 7 (Se) - [ -1.588411953759450, -0.187152424235605, 0.104678989351658 ] - [ -0.230048806055336, -1.700592306240550, 0.050779128546156 ] - [ -0.011208660176333, -0.076555848698429, -0.618532930000000 ]- # 8 (Se) - 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