# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01760359-d801-46c4-a6a2-6a55fde529ce/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 SiPb4(BrO)4 / P2_1/c (14) / materials id 556172](https://mdr.nims.go.jp/datasets/83721b73-3026-4ebb-9b8e-198caedb00f6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.974013290000000, 0.000000000000000, -0.023445800000000 ] # a - [ 0.000000000000000, 16.112188430000000, 0.000000000000000 ] # b - [ -0.333004980000000, 0.000000000000000, 8.337163490000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.868959990000000, 0.850432230000000, 0.358725290000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.868959990000000, 0.649567770000000, 0.858725290000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.131040010000000, 0.350432230000000, 0.141274710000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.131040010000000, 0.149567770000000, 0.641274710000000 ] mass: 28.085500 - symbol: Pb # 5 coordinates: [ 0.614623090000000, 0.741745450000000, 0.074950030000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.385376910000000, 0.258254550000000, 0.925049970000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.062065470000000, 0.701492920000000, 0.506871920000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.062065470000000, 0.798507080000000, 0.006871920000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.937934530000000, 0.298507080000000, 0.493128080000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.614623090000000, 0.758254550000000, 0.574950030000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.332788220000000, 0.484963000000000, 0.305896650000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.153878230000000, 0.965801500000000, 0.355837920000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.846121770000000, 0.465801500000000, 0.144162080000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.846121770000000, 0.034198500000000, 0.644162080000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.667211780000000, 0.984963000000000, 0.194103350000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.937934530000000, 0.201492920000000, 0.993128080000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.153878230000000, 0.534198500000000, 0.855837920000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.385376910000000, 0.241745450000000, 0.425049970000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.332788220000000, 0.015037000000000, 0.805896650000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.667211780000000, 0.515037000000000, 0.694103350000000 ] mass: 207.200000 - symbol: Br # 21 coordinates: [ 0.232950330000000, 0.845304560000000, 0.634171580000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.628684420000000, 0.112723830000000, 0.886724880000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.628684420000000, 0.387276170000000, 0.386724880000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.767049670000000, 0.345304560000000, 0.865828420000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.679954920000000, 0.620090240000000, 0.340829800000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.371315580000000, 0.887276170000000, 0.113275120000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.320045080000000, 0.120090240000000, 0.159170200000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.767049670000000, 0.154695440000000, 0.365828420000000 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.320045080000000, 0.379909760000000, 0.659170200000000 ] mass: 79.904000 - symbol: Br # 30 coordinates: [ 0.679954920000000, 0.879909760000000, 0.840829800000000 ] mass: 79.904000 - symbol: Br # 31 coordinates: [ 0.371315580000000, 0.612723830000000, 0.613275120000000 ] mass: 79.904000 - symbol: Br # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 33 coordinates: [ 0.232950330000000, 0.654695440000000, 0.134171580000000 ] mass: 79.904000 - symbol: Br # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: O # 37 coordinates: [ 0.283872990000000, 0.159115090000000, 0.756329820000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.856270990000000, 0.708443610000000, 0.017997470000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.283872990000000, 0.340884910000000, 0.256329820000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.143729010000000, 0.291556390000000, 0.982002530000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.025990980000000, 0.826726980000000, 0.275767550000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.025990980000000, 0.673273020000000, 0.775767550000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.121661450000000, 0.048740530000000, 0.602633870000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.878338550000000, 0.548740530000000, 0.897366130000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.143729010000000, 0.208443610000000, 0.482002530000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.856270990000000, 0.791556390000000, 0.517997470000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.121661450000000, 0.451259470000000, 0.102633870000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.974009020000000, 0.326726980000000, 0.224232450000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.716127010000000, 0.840884910000000, 0.243670180000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.974009020000000, 0.173273020000000, 0.724232450000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.878338550000000, 0.951259470000000, 0.397366130000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.716127010000000, 0.659115090000000, 0.743670180000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.111444493446832, 0.000000000000000, 0.004451342636604 ] # a* - [ 0.000000000000000, 0.062064815362887, 0.000000000000000 ] # b* - [ 0.000313404589893, 0.000000000000000, 0.119957389163444 ] # c*unit_cell: lattice: - [ 8.974013290000000, 0.000000000000000, -0.023445800000000 ] # a - [ 0.000000000000000, 16.112188430000000, 0.000000000000000 ] # b - [ -0.333004980000000, 0.000000000000000, 8.337163490000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.868959990000000, 0.850432230000000, 0.358725290000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.868959990000000, 0.649567770000000, 0.858725290000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.131040010000000, 0.350432230000000, 0.141274710000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.131040010000000, 0.149567770000000, 0.641274710000000 ] mass: 28.085500 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.614623090000000, 0.741745450000000, 0.074950030000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.385376910000000, 0.258254550000000, 0.925049970000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.062065470000000, 0.701492920000000, 0.506871920000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.062065470000000, 0.798507080000000, 0.006871920000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.937934530000000, 0.298507080000000, 0.493128080000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.614623090000000, 0.758254550000000, 0.574950030000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.332788220000000, 0.484963000000000, 0.305896650000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.153878230000000, 0.965801500000000, 0.355837920000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.846121770000000, 0.465801500000000, 0.144162080000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.846121770000000, 0.034198500000000, 0.644162080000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.667211780000000, 0.984963000000000, 0.194103350000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.937934530000000, 0.201492920000000, 0.993128080000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.153878230000000, 0.534198500000000, 0.855837920000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.385376910000000, 0.241745450000000, 0.425049970000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.332788220000000, 0.015037000000000, 0.805896650000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.667211780000000, 0.515037000000000, 0.694103350000000 ] mass: 207.200000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.232950330000000, 0.845304560000000, 0.634171580000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.628684420000000, 0.112723830000000, 0.886724880000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.628684420000000, 0.387276170000000, 0.386724880000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.767049670000000, 0.345304560000000, 0.865828420000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.679954920000000, 0.620090240000000, 0.340829800000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.371315580000000, 0.887276170000000, 0.113275120000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.320045080000000, 0.120090240000000, 0.159170200000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.767049670000000, 0.154695440000000, 0.365828420000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.320045080000000, 0.379909760000000, 0.659170200000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.679954920000000, 0.879909760000000, 0.840829800000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.371315580000000, 0.612723830000000, 0.613275120000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.232950330000000, 0.654695440000000, 0.134171580000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.283872990000000, 0.159115090000000, 0.756329820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.856270990000000, 0.708443610000000, 0.017997470000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.283872990000000, 0.340884910000000, 0.256329820000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.143729010000000, 0.291556390000000, 0.982002530000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.025990980000000, 0.826726980000000, 0.275767550000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.025990980000000, 0.673273020000000, 0.775767550000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.121661450000000, 0.048740530000000, 0.602633870000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.878338550000000, 0.548740530000000, 0.897366130000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.143729010000000, 0.208443610000000, 0.482002530000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.856270990000000, 0.791556390000000, 0.517997470000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.121661450000000, 0.451259470000000, 0.102633870000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.974009020000000, 0.326726980000000, 0.224232450000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.716127010000000, 0.840884910000000, 0.243670180000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.974009020000000, 0.173273020000000, 0.724232450000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.878338550000000, 0.951259470000000, 0.397366130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.716127010000000, 0.659115090000000, 0.743670180000000 ] mass: 15.999400 reduced_to: 52supercell: lattice: - [ 8.974013290000000, 0.000000000000000, -0.023445800000000 ] # a - [ 0.000000000000000, 16.112188430000000, 0.000000000000000 ] # b - [ -0.666009960000000, 0.000000000000000, 16.674326980000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.868959990000000, 0.850432230000000, 0.179362645000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.868959990000000, 0.850432230000000, 0.679362645000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.868959990000000, 0.649567770000000, 0.429362645000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.868959990000000, 0.649567770000000, 0.929362645000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.131040010000000, 0.350432230000000, 0.070637355000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.131040010000000, 0.350432230000000, 0.570637355000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.131040010000000, 0.149567770000000, 0.320637355000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.131040010000000, 0.149567770000000, 0.820637355000000 ] mass: 28.085500 reduced_to: 7 - symbol: Pb # 9 coordinates: [ 0.614623090000000, 0.741745450000000, 0.037475015000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.614623090000000, 0.741745450000000, 0.537475015000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.385376910000000, 0.258254550000000, 0.462524985000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.385376910000000, 0.258254550000000, 0.962524985000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 13 coordinates: [ 0.062065470000000, 0.701492920000000, 0.253435960000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.062065470000000, 0.701492920000000, 0.753435960000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.062065470000000, 0.798507080000000, 0.003435960000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.062065470000000, 0.798507080000000, 0.503435960000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 17 coordinates: [ 0.937934530000000, 0.298507080000000, 0.246564040000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.937934530000000, 0.298507080000000, 0.746564040000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.614623090000000, 0.758254550000000, 0.287475015000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.614623090000000, 0.758254550000000, 0.787475015000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.332788220000000, 0.484963000000000, 0.152948325000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.332788220000000, 0.484963000000000, 0.652948325000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.153878230000000, 0.965801500000000, 0.177918960000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.153878230000000, 0.965801500000000, 0.677918960000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 25 coordinates: [ 0.846121770000000, 0.465801500000000, 0.072081040000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.846121770000000, 0.465801500000000, 0.572081040000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.846121770000000, 0.034198500000000, 0.322081040000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.846121770000000, 0.034198500000000, 0.822081040000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 29 coordinates: [ 0.667211780000000, 0.984963000000000, 0.097051675000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.667211780000000, 0.984963000000000, 0.597051675000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.937934530000000, 0.201492920000000, 0.496564040000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.937934530000000, 0.201492920000000, 0.996564040000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.153878230000000, 0.534198500000000, 0.427918960000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.153878230000000, 0.534198500000000, 0.927918960000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.385376910000000, 0.241745450000000, 0.212524985000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.385376910000000, 0.241745450000000, 0.712524985000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.332788220000000, 0.015037000000000, 0.402948325000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.332788220000000, 0.015037000000000, 0.902948325000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.667211780000000, 0.515037000000000, 0.347051675000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.667211780000000, 0.515037000000000, 0.847051675000000 ] mass: 207.200000 reduced_to: 39 - symbol: Br # 41 coordinates: [ 0.232950330000000, 0.845304560000000, 0.317085790000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.232950330000000, 0.845304560000000, 0.817085790000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.628684420000000, 0.112723830000000, 0.443362440000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.628684420000000, 0.112723830000000, 0.943362440000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 45 coordinates: [ 0.628684420000000, 0.387276170000000, 0.193362440000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.628684420000000, 0.387276170000000, 0.693362440000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.767049670000000, 0.345304560000000, 0.432914210000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.767049670000000, 0.345304560000000, 0.932914210000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 49 coordinates: [ 0.679954920000000, 0.620090240000000, 0.170414900000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.679954920000000, 0.620090240000000, 0.670414900000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.371315580000000, 0.887276170000000, 0.056637560000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.371315580000000, 0.887276170000000, 0.556637560000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 53 coordinates: [ 0.320045080000000, 0.120090240000000, 0.079585100000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.320045080000000, 0.120090240000000, 0.579585100000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.767049670000000, 0.154695440000000, 0.182914210000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.767049670000000, 0.154695440000000, 0.682914210000000 ] mass: 79.904000 reduced_to: 55 - 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