# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a42c6b00-96e1-4a4d-9541-67d9f279764f/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 Li2O2 / P6_3/mmc (194) / materials id 841](https://mdr.nims.go.jp/datasets/1840eaec-b5b8-4c4d-90c8-30f574aea44a) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.120556630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.560278310000000, 2.702481320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.545210840000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.648621950000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.148621950000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.351378050000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.851378050000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.320455648965422, 0.185015154294470, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.370030309774722, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132534401119532 ] # c*unit_cell: lattice: - [ 3.120556630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.560278310000000, 2.702481320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.545210840000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.648621950000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.148621950000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.351378050000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.851378050000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 9.361669890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.680834930000000, 8.107443959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.090421680000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.375000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.875000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.875000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.875000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.875000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.875000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.875000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.324310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.324310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.324310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.324310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.324310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.324310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.324310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.324310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.324310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.824310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.824310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.824310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.824310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.824310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.824310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.824310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.824310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.824310975000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.074310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.074310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.074310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.074310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.074310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.074310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.074310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.074310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.074310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.574310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.574310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.574310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.574310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.574310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.574310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.574310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.574310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.574310975000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 109 coordinates: [ 0.222222223333333, 0.111111110000000, 0.175689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.555555556666667, 0.111111110000000, 0.175689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.888888890000000, 0.111111110000000, 0.175689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.222222223333333, 0.444444443333333, 0.175689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.555555556666667, 0.444444443333333, 0.175689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.888888890000000, 0.444444443333333, 0.175689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.222222223333333, 0.777777776666667, 0.175689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.555555556666667, 0.777777776666667, 0.175689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.888888890000000, 0.777777776666667, 0.175689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.222222223333333, 0.111111110000000, 0.675689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.555555556666667, 0.111111110000000, 0.675689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.888888890000000, 0.111111110000000, 0.675689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.222222223333333, 0.444444443333333, 0.675689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 122 coordinates: [ 0.555555556666667, 0.444444443333333, 0.675689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 123 coordinates: [ 0.888888890000000, 0.444444443333333, 0.675689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 124 coordinates: [ 0.222222223333333, 0.777777776666667, 0.675689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 125 coordinates: [ 0.555555556666667, 0.777777776666667, 0.675689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 126 coordinates: [ 0.888888890000000, 0.777777776666667, 0.675689025000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 127 coordinates: [ 0.111111110000000, 0.222222223333333, 0.425689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.444444443333333, 0.222222223333333, 0.425689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.777777776666667, 0.222222223333333, 0.425689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.111111110000000, 0.555555556666667, 0.425689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.444444443333333, 0.555555556666667, 0.425689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.777777776666667, 0.555555556666667, 0.425689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 133 coordinates: [ 0.111111110000000, 0.888888890000000, 0.425689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 134 coordinates: [ 0.444444443333333, 0.888888890000000, 0.425689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 135 coordinates: [ 0.777777776666667, 0.888888890000000, 0.425689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 136 coordinates: [ 0.111111110000000, 0.222222223333333, 0.925689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 137 coordinates: [ 0.444444443333333, 0.222222223333333, 0.925689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 138 coordinates: [ 0.777777776666667, 0.222222223333333, 0.925689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 139 coordinates: [ 0.111111110000000, 0.555555556666667, 0.925689025000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 140 coordinates: [ 0.444444443333333, 0.555555556666667, 0.925689025000000 ] mass: 15.999400 reduced_to: 127 - 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