# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/520d6953-f044-4b0c-b41a-077fae842ee3/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 Li5SbO5 / C2/m (12) / materials id 29364](https://mdr.nims.go.jp/datasets/6d9e34cd-a557-4efb-a8a7-2e4d017594c7) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.831859910000000, -2.012406470000000, -0.002594405000000 ] # a - [ 4.831859910000000, 2.012406470000000, -0.002594405000000 ] # b - [ -1.874004380000000, 0.000000000000000, 5.486496480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.288878350000000, 0.288878350000000, 0.657026690000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.688356480000000, 0.688356480000000, 0.859357560000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.311643520000000, 0.311643520000000, 0.140642440000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.711121650000000, 0.711121650000000, 0.342973310000000 ] mass: 6.941000 - symbol: O # 6 coordinates: [ 0.145449950000000, 0.145449950000000, 0.825781240000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.842170390000000, 0.842170390000000, 0.680842470000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.157829610000000, 0.157829610000000, 0.319157530000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.854550050000000, 0.854550050000000, 0.174218760000000 ] mass: 15.999400 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.103498802956222, -0.248458751973700, 0.035351742368149 ] # a* - [ 0.103498802956222, 0.248458751973700, 0.035351742368149 ] # b* - [ 0.000097883162001, 0.000000000000000, 0.182299111485863 ] # c*unit_cell: lattice: - [ 9.663719820000001, 0.000000000000000, -0.005188810000000 ] # a - [ 0.000000000000000, 4.024812940000000, 0.000000000000000 ] # b - [ -1.874004380000000, 0.000000000000000, 5.486496480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.788878350000000, 0.500000000000000, 0.657026690000000 ] 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: [ 0.688356480000000, 0.000000000000000, 0.859357560000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.811643520000000, 0.500000000000000, 0.140642440000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.711121650000000, 0.000000000000000, 0.342973310000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.288878350000000, 0.000000000000000, 0.657026690000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 8 coordinates: [ 0.188356480000000, 0.500000000000000, 0.859357560000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 9 coordinates: [ 0.311643520000000, 0.000000000000000, 0.140642440000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 10 coordinates: [ 0.211121650000000, 0.500000000000000, 0.342973310000000 ] mass: 6.941000 reduced_to: 5 - symbol: O # 11 coordinates: [ 0.645449950000000, 0.500000000000000, 0.825781240000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.842170390000000, 0.000000000000000, 0.680842470000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.657829610000000, 0.500000000000000, 0.319157530000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.854550050000000, 0.000000000000000, 0.174218760000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.145449950000000, 0.000000000000000, 0.825781240000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 18 coordinates: [ 0.342170390000000, 0.500000000000000, 0.680842470000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 19 coordinates: [ 0.157829610000000, 0.000000000000000, 0.319157530000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 20 coordinates: [ 0.354550050000000, 0.500000000000000, 0.174218760000000 ] mass: 15.999400 reduced_to: 15 - symbol: Sb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 21supercell: lattice: - [ 9.663719820000001, 0.000000000000000, -0.005188810000000 ] # a - [ 0.000000000000000, 12.074438820000001, 0.000000000000000 ] # b - [ -3.748008760000000, 0.000000000000000, 10.972992959999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.788878350000000, 0.166666666666667, 0.328513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.788878350000000, 0.500000000000000, 0.328513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.788878350000000, 0.833333333333333, 0.328513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.788878350000000, 0.166666666666667, 0.828513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.788878350000000, 0.500000000000000, 0.828513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.788878350000000, 0.833333333333333, 0.828513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.688356480000000, 0.000000000000000, 0.429678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.688356480000000, 0.333333333333333, 0.429678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.688356480000000, 0.666666666666667, 0.429678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.688356480000000, 0.000000000000000, 0.929678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.688356480000000, 0.333333333333333, 0.929678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.688356480000000, 0.666666666666667, 0.929678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.811643520000000, 0.166666666666667, 0.070321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.811643520000000, 0.500000000000000, 0.070321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.811643520000000, 0.833333333333333, 0.070321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.811643520000000, 0.166666666666667, 0.570321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.811643520000000, 0.500000000000000, 0.570321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.811643520000000, 0.833333333333333, 0.570321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.711121650000000, 0.000000000000000, 0.171486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.711121650000000, 0.333333333333333, 0.171486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.711121650000000, 0.666666666666667, 0.171486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.711121650000000, 0.000000000000000, 0.671486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.711121650000000, 0.333333333333333, 0.671486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.711121650000000, 0.666666666666667, 0.671486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.288878350000000, 0.000000000000000, 0.328513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.288878350000000, 0.333333333333333, 0.328513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 33 coordinates: [ 0.288878350000000, 0.666666666666667, 0.328513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.288878350000000, 0.000000000000000, 0.828513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.288878350000000, 0.333333333333333, 0.828513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.288878350000000, 0.666666666666667, 0.828513345000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 39 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 42 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 43 coordinates: [ 0.188356480000000, 0.166666666666667, 0.429678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 44 coordinates: [ 0.188356480000000, 0.500000000000000, 0.429678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 45 coordinates: [ 0.188356480000000, 0.833333333333333, 0.429678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.188356480000000, 0.166666666666667, 0.929678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.188356480000000, 0.500000000000000, 0.929678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.188356480000000, 0.833333333333333, 0.929678780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 49 coordinates: [ 0.311643520000000, 0.000000000000000, 0.070321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 50 coordinates: [ 0.311643520000000, 0.333333333333333, 0.070321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 51 coordinates: [ 0.311643520000000, 0.666666666666667, 0.070321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 52 coordinates: [ 0.311643520000000, 0.000000000000000, 0.570321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 53 coordinates: [ 0.311643520000000, 0.333333333333333, 0.570321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 54 coordinates: [ 0.311643520000000, 0.666666666666667, 0.570321220000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 55 coordinates: [ 0.211121650000000, 0.166666666666667, 0.171486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 56 coordinates: [ 0.211121650000000, 0.500000000000000, 0.171486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 57 coordinates: [ 0.211121650000000, 0.833333333333333, 0.171486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 58 coordinates: [ 0.211121650000000, 0.166666666666667, 0.671486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 59 coordinates: [ 0.211121650000000, 0.500000000000000, 0.671486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 60 coordinates: [ 0.211121650000000, 0.833333333333333, 0.671486655000000 ] mass: 6.941000 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.645449950000000, 0.166666666666667, 0.412890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.645449950000000, 0.500000000000000, 0.412890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.645449950000000, 0.833333333333333, 0.412890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.645449950000000, 0.166666666666667, 0.912890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.645449950000000, 0.500000000000000, 0.912890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.645449950000000, 0.833333333333333, 0.912890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.842170390000000, 0.000000000000000, 0.340421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.842170390000000, 0.333333333333333, 0.340421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.842170390000000, 0.666666666666667, 0.340421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.842170390000000, 0.000000000000000, 0.840421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.842170390000000, 0.333333333333333, 0.840421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.842170390000000, 0.666666666666667, 0.840421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.657829610000000, 0.166666666666667, 0.159578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.657829610000000, 0.500000000000000, 0.159578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.657829610000000, 0.833333333333333, 0.159578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.657829610000000, 0.166666666666667, 0.659578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.657829610000000, 0.500000000000000, 0.659578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.657829610000000, 0.833333333333333, 0.659578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.854550050000000, 0.000000000000000, 0.087109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.854550050000000, 0.333333333333333, 0.087109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.854550050000000, 0.666666666666667, 0.087109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.854550050000000, 0.000000000000000, 0.587109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.854550050000000, 0.333333333333333, 0.587109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.854550050000000, 0.666666666666667, 0.587109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.145449950000000, 0.000000000000000, 0.412890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 92 coordinates: [ 0.145449950000000, 0.333333333333333, 0.412890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 93 coordinates: [ 0.145449950000000, 0.666666666666667, 0.412890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.145449950000000, 0.000000000000000, 0.912890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.145449950000000, 0.333333333333333, 0.912890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.145449950000000, 0.666666666666667, 0.912890620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 99 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 103 coordinates: [ 0.342170390000000, 0.166666666666667, 0.340421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.342170390000000, 0.500000000000000, 0.340421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 105 coordinates: [ 0.342170390000000, 0.833333333333333, 0.340421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.342170390000000, 0.166666666666667, 0.840421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.342170390000000, 0.500000000000000, 0.840421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.342170390000000, 0.833333333333333, 0.840421235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.157829610000000, 0.000000000000000, 0.159578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 110 coordinates: [ 0.157829610000000, 0.333333333333333, 0.159578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 111 coordinates: [ 0.157829610000000, 0.666666666666667, 0.159578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 112 coordinates: [ 0.157829610000000, 0.000000000000000, 0.659578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 113 coordinates: [ 0.157829610000000, 0.333333333333333, 0.659578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 114 coordinates: [ 0.157829610000000, 0.666666666666667, 0.659578765000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 115 coordinates: [ 0.354550050000000, 0.166666666666667, 0.087109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 116 coordinates: [ 0.354550050000000, 0.500000000000000, 0.087109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 117 coordinates: [ 0.354550050000000, 0.833333333333333, 0.087109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 118 coordinates: [ 0.354550050000000, 0.166666666666667, 0.587109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 119 coordinates: [ 0.354550050000000, 0.500000000000000, 0.587109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 120 coordinates: [ 0.354550050000000, 0.833333333333333, 0.587109380000000 ] mass: 15.999400 reduced_to: 85 - symbol: Sb # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 122 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 121.760000 reduced_to: 121 - 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