# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/04cdb930-f19b-4793-a6ae-d6f086ea0051/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 BaSnHgS4 / Ama2 (40) / materials id 555954](https://mdr.nims.go.jp/datasets/15e2957f-0311-422f-96af-727f0eec0b50) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.847302510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.390399755000000, 3.302323015000000 ] # b - [ 0.000000000000000, -5.390399755000000, 3.302323015000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.949369280000000, 0.949369280000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.949369280000000, 0.949369280000000 ] mass: 137.327000 - symbol: Sn # 3 coordinates: [ 0.750000000000000, 0.676213800000000, 0.249705400000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.250000000000000, 0.249705400000000, 0.676213800000000 ] mass: 118.710000 - symbol: Hg # 5 coordinates: [ 0.750000000000000, 0.335042520000000, 0.671168460000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.250000000000000, 0.671168460000000, 0.335042520000000 ] mass: 200.590000 - symbol: S # 7 coordinates: [ 0.578884780000000, 0.466814690000000, 0.995638350000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.421115220000000, 0.995638350000000, 0.466814690000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.750000000000000, 0.759994700000000, 0.653458100000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.250000000000000, 0.653458100000000, 0.759994700000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.921115220000000, 0.466814690000000, 0.995638350000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.078884780000000, 0.995638350000000, 0.466814690000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.750000000000000, 0.062462220000000, 0.249110140000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.250000000000000, 0.249110140000000, 0.062462220000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.092188818287137, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.092757499021517, 0.151408568371074 ] # b* - [ 0.000000000000000, -0.092757499021517, 0.151408568371074 ] # c*unit_cell: lattice: - [ 10.847302510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.780799510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.604646030000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.949369280000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.949369280000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.449369280000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.449369280000000 ] mass: 137.327000 reduced_to: 2 - symbol: Sn # 5 coordinates: [ 0.750000000000000, 0.213254200000000, 0.462959600000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.250000000000000, 0.786745800000000, 0.462959600000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.750000000000000, 0.713254200000000, 0.962959600000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 8 coordinates: [ 0.250000000000000, 0.286745800000000, 0.962959600000000 ] mass: 118.710000 reduced_to: 6 - symbol: Hg # 9 coordinates: [ 0.750000000000000, 0.831937030000000, 0.503105490000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.250000000000000, 0.168062970000000, 0.503105490000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.750000000000000, 0.331937030000000, 0.003105490000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.250000000000000, 0.668062970000000, 0.003105490000000 ] mass: 200.590000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.578884780000000, 0.735588170000000, 0.731226520000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.421115220000000, 0.264411830000000, 0.731226520000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.750000000000000, 0.053268300000000, 0.706726400000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.250000000000000, 0.946731700000000, 0.706726400000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.921115220000000, 0.735588170000000, 0.731226520000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.078884780000000, 0.264411830000000, 0.731226520000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.750000000000000, 0.906676040000000, 0.155786180000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.250000000000000, 0.093323960000000, 0.155786180000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.578884780000000, 0.235588170000000, 0.231226520000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.421115220000000, 0.764411830000000, 0.231226520000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.750000000000000, 0.553268300000000, 0.206726400000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.250000000000000, 0.446731700000000, 0.206726400000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.921115220000000, 0.235588170000000, 0.231226520000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.078884780000000, 0.764411830000000, 0.231226520000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.750000000000000, 0.406676040000000, 0.655786180000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.250000000000000, 0.593323960000000, 0.655786180000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 10.847302510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.561599019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.209292059999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.474684640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.474684640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.974684640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.974684640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.474684640000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.474684640000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.974684640000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.974684640000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.224684640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.224684640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.724684640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.724684640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.224684640000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.000000000000000, 0.750000000000000, 0.224684640000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.250000000000000, 0.724684640000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.724684640000000 ] mass: 137.327000 reduced_to: 5 - symbol: Sn # 17 coordinates: [ 0.750000000000000, 0.106627100000000, 0.231479800000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.750000000000000, 0.606627100000000, 0.231479800000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.750000000000000, 0.106627100000000, 0.731479800000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.750000000000000, 0.606627100000000, 0.731479800000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 21 coordinates: [ 0.250000000000000, 0.393372900000000, 0.231479800000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.250000000000000, 0.893372900000000, 0.231479800000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 23 coordinates: [ 0.250000000000000, 0.393372900000000, 0.731479800000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 24 coordinates: [ 0.250000000000000, 0.893372900000000, 0.731479800000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 25 coordinates: [ 0.750000000000000, 0.356627100000000, 0.481479800000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 26 coordinates: [ 0.750000000000000, 0.856627100000000, 0.481479800000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 27 coordinates: [ 0.750000000000000, 0.356627100000000, 0.981479800000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 28 coordinates: [ 0.750000000000000, 0.856627100000000, 0.981479800000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 29 coordinates: [ 0.250000000000000, 0.143372900000000, 0.481479800000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 30 coordinates: [ 0.250000000000000, 0.643372900000000, 0.481479800000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 31 coordinates: [ 0.250000000000000, 0.143372900000000, 0.981479800000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 32 coordinates: [ 0.250000000000000, 0.643372900000000, 0.981479800000000 ] mass: 118.710000 reduced_to: 21 - symbol: Hg # 33 coordinates: [ 0.750000000000000, 0.415968515000000, 0.251552745000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.750000000000000, 0.915968515000000, 0.251552745000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 35 coordinates: [ 0.750000000000000, 0.415968515000000, 0.751552745000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 36 coordinates: [ 0.750000000000000, 0.915968515000000, 0.751552745000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 37 coordinates: [ 0.250000000000000, 0.084031485000000, 0.251552745000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 38 coordinates: [ 0.250000000000000, 0.584031485000000, 0.251552745000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 39 coordinates: [ 0.250000000000000, 0.084031485000000, 0.751552745000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 40 coordinates: [ 0.250000000000000, 0.584031485000000, 0.751552745000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 41 coordinates: [ 0.750000000000000, 0.165968515000000, 0.001552745000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 42 coordinates: [ 0.750000000000000, 0.665968515000000, 0.001552745000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 43 coordinates: [ 0.750000000000000, 0.165968515000000, 0.501552745000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 44 coordinates: [ 0.750000000000000, 0.665968515000000, 0.501552745000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 45 coordinates: [ 0.250000000000000, 0.334031485000000, 0.001552745000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 46 coordinates: [ 0.250000000000000, 0.834031485000000, 0.001552745000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 47 coordinates: [ 0.250000000000000, 0.334031485000000, 0.501552745000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 48 coordinates: [ 0.250000000000000, 0.834031485000000, 0.501552745000000 ] mass: 200.590000 reduced_to: 37 - symbol: S # 49 coordinates: [ 0.578884780000000, 0.367794085000000, 0.365613260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.578884780000000, 0.867794085000000, 0.365613260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.578884780000000, 0.367794085000000, 0.865613260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.578884780000000, 0.867794085000000, 0.865613260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.421115220000000, 0.132205915000000, 0.365613260000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.421115220000000, 0.632205915000000, 0.365613260000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.421115220000000, 0.132205915000000, 0.865613260000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.421115220000000, 0.632205915000000, 0.865613260000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.750000000000000, 0.026634150000000, 0.353363200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.750000000000000, 0.526634150000000, 0.353363200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.750000000000000, 0.026634150000000, 0.853363200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.750000000000000, 0.526634150000000, 0.853363200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.250000000000000, 0.473365850000000, 0.353363200000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.250000000000000, 0.973365850000000, 0.353363200000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.250000000000000, 0.473365850000000, 0.853363200000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.250000000000000, 0.973365850000000, 0.853363200000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.921115220000000, 0.367794085000000, 0.365613260000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.921115220000000, 0.867794085000000, 0.365613260000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.921115220000000, 0.367794085000000, 0.865613260000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.921115220000000, 0.867794085000000, 0.865613260000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.078884780000000, 0.132205915000000, 0.365613260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.078884780000000, 0.632205915000000, 0.365613260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.078884780000000, 0.132205915000000, 0.865613260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.078884780000000, 0.632205915000000, 0.865613260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.750000000000000, 0.453338020000000, 0.077893090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.750000000000000, 0.953338020000000, 0.077893090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.750000000000000, 0.453338020000000, 0.577893090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.750000000000000, 0.953338020000000, 0.577893090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.250000000000000, 0.046661980000000, 0.077893090000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.250000000000000, 0.546661980000000, 0.077893090000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.250000000000000, 0.046661980000000, 0.577893090000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.250000000000000, 0.546661980000000, 0.577893090000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.578884780000000, 0.117794085000000, 0.115613260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.578884780000000, 0.617794085000000, 0.115613260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.578884780000000, 0.117794085000000, 0.615613260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.578884780000000, 0.617794085000000, 0.615613260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.421115220000000, 0.382205915000000, 0.115613260000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 86 coordinates: [ 0.421115220000000, 0.882205915000000, 0.115613260000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 87 coordinates: [ 0.421115220000000, 0.382205915000000, 0.615613260000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 88 coordinates: [ 0.421115220000000, 0.882205915000000, 0.615613260000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 89 coordinates: [ 0.750000000000000, 0.276634150000000, 0.103363200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.750000000000000, 0.776634150000000, 0.103363200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.750000000000000, 0.276634150000000, 0.603363200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.750000000000000, 0.776634150000000, 0.603363200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.250000000000000, 0.223365850000000, 0.103363200000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 94 coordinates: [ 0.250000000000000, 0.723365850000000, 0.103363200000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 95 coordinates: [ 0.250000000000000, 0.223365850000000, 0.603363200000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 96 coordinates: [ 0.250000000000000, 0.723365850000000, 0.603363200000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.921115220000000, 0.117794085000000, 0.115613260000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.921115220000000, 0.617794085000000, 0.115613260000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.921115220000000, 0.117794085000000, 0.615613260000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.921115220000000, 0.617794085000000, 0.615613260000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.078884780000000, 0.382205915000000, 0.115613260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.078884780000000, 0.882205915000000, 0.115613260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.078884780000000, 0.382205915000000, 0.615613260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.078884780000000, 0.882205915000000, 0.615613260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.750000000000000, 0.203338020000000, 0.327893090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.750000000000000, 0.703338020000000, 0.327893090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.750000000000000, 0.203338020000000, 0.827893090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.750000000000000, 0.703338020000000, 0.827893090000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.250000000000000, 0.296661980000000, 0.327893090000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.250000000000000, 0.796661980000000, 0.327893090000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.250000000000000, 0.296661980000000, 0.827893090000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.250000000000000, 0.796661980000000, 0.827893090000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 3.061436860000000, -0.103180380000000, -0.000000000000000 ] - [ -0.253006260000000, 2.783043640000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.282187630000000 ]- # 2 (Ba) - [ 3.061436860000000, 0.103180380000000, 0.000000000000000 ] - [ 0.253006260000000, 2.783043640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.282187630000000 ]- # 3 (Sn) - [ 2.251625240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.234116390000000, -0.824524300000000 ] - [ 0.000000000000000, 0.203490960000000, 3.645740120000000 ]- # 4 (Sn) - [ 2.251625240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.234116390000000, 0.824524300000000 ] - [ 0.000000000000000, -0.203490960000000, 3.645740120000000 ]- # 5 (Hg) - [ 1.694900750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.310118980000000, 0.232156630000000 ] - [ 0.000000000000000, -0.426850040000000, 2.833710120000000 ]- # 6 (Hg) - [ 1.694900750000000, 0.000000000000000, 0.000000000000000 ] - 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