# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8a5cce9-74b4-4e22-9699-1e9fbb70f087/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 RbNa2AuO2 / Pnnm (58) / materials id 555018](https://mdr.nims.go.jp/datasets/aebea5e9-58d7-4d0f-9273-c7b6c99e274a) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.608903980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.018132189999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.049786859999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Na # 3 coordinates: [ 0.063319510000000, 0.225920490000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.563319510000000, 0.274079510000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.936680490000000, 0.774079510000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.436680490000000, 0.725920490000000, 0.000000000000000 ] mass: 22.989769 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: O # 9 coordinates: [ 0.722770660000000, 0.343817330000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.277229340000000, 0.656182670000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.777229340000000, 0.843817330000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.222770660000000, 0.156182670000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.178287951365500, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.099819006281250, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.246926575291422 ] # c*unit_cell: lattice: - [ 5.608903980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.018132189999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.049786860000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.063319510000000, 0.225920490000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.563319510000000, 0.274079510000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.936680490000000, 0.774079510000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.436680490000000, 0.725920490000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.722770660000000, 0.343817330000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.277229340000000, 0.656182670000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.777229340000000, 0.843817330000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.222770660000000, 0.156182670000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 11.217807960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.036264379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.149360580000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 13 - symbol: Na # 25 coordinates: [ 0.031659755000000, 0.112960245000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.531659755000000, 0.112960245000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.031659755000000, 0.612960245000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.531659755000000, 0.612960245000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.031659755000000, 0.112960245000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.531659755000000, 0.112960245000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.031659755000000, 0.612960245000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.531659755000000, 0.612960245000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.031659755000000, 0.112960245000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 34 coordinates: [ 0.531659755000000, 0.112960245000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 35 coordinates: [ 0.031659755000000, 0.612960245000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 36 coordinates: [ 0.531659755000000, 0.612960245000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 37 coordinates: [ 0.281659755000000, 0.137039755000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.781659755000000, 0.137039755000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.281659755000000, 0.637039755000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.781659755000000, 0.637039755000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.281659755000000, 0.137039755000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.781659755000000, 0.137039755000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.281659755000000, 0.637039755000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.781659755000000, 0.637039755000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.281659755000000, 0.137039755000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.781659755000000, 0.137039755000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.281659755000000, 0.637039755000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.781659755000000, 0.637039755000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.468340245000000, 0.387039755000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.968340245000000, 0.387039755000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.468340245000000, 0.887039755000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.968340245000000, 0.887039755000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.468340245000000, 0.387039755000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.968340245000000, 0.387039755000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.468340245000000, 0.887039755000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 56 coordinates: [ 0.968340245000000, 0.887039755000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 57 coordinates: [ 0.468340245000000, 0.387039755000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 58 coordinates: [ 0.968340245000000, 0.387039755000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 59 coordinates: [ 0.468340245000000, 0.887039755000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 60 coordinates: [ 0.968340245000000, 0.887039755000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 61 coordinates: [ 0.218340245000000, 0.362960245000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.718340245000000, 0.362960245000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.218340245000000, 0.862960245000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.718340245000000, 0.862960245000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.218340245000000, 0.362960245000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 66 coordinates: [ 0.718340245000000, 0.362960245000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 67 coordinates: [ 0.218340245000000, 0.862960245000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 68 coordinates: [ 0.718340245000000, 0.862960245000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 69 coordinates: [ 0.218340245000000, 0.362960245000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 70 coordinates: [ 0.718340245000000, 0.362960245000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 71 coordinates: [ 0.218340245000000, 0.862960245000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 72 coordinates: [ 0.718340245000000, 0.862960245000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Au # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.361385330000000, 0.171908665000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.861385330000000, 0.171908665000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.361385330000000, 0.671908665000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.861385330000000, 0.671908665000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.361385330000000, 0.171908665000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.861385330000000, 0.171908665000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.361385330000000, 0.671908665000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.861385330000000, 0.671908665000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.361385330000000, 0.171908665000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.861385330000000, 0.171908665000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.361385330000000, 0.671908665000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.861385330000000, 0.671908665000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.138614670000000, 0.328091335000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.638614670000000, 0.328091335000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.138614670000000, 0.828091335000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.638614670000000, 0.828091335000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.138614670000000, 0.328091335000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.638614670000000, 0.328091335000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.138614670000000, 0.828091335000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.638614670000000, 0.828091335000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.138614670000000, 0.328091335000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.638614670000000, 0.328091335000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.138614670000000, 0.828091335000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.638614670000000, 0.828091335000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.388614670000000, 0.421908665000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.888614670000000, 0.421908665000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.388614670000000, 0.921908665000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.888614670000000, 0.921908665000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.388614670000000, 0.421908665000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.888614670000000, 0.421908665000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.388614670000000, 0.921908665000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.888614670000000, 0.921908665000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.388614670000000, 0.421908665000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 130 coordinates: [ 0.888614670000000, 0.421908665000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 131 coordinates: [ 0.388614670000000, 0.921908665000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 132 coordinates: [ 0.888614670000000, 0.921908665000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 121 - 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