# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f862197f-afc2-4c37-b10b-f4bc0d42675b/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 LiSbO2 / C2/c (15) / materials id 755703](https://mdr.nims.go.jp/datasets/a5e11c1a-e679-481c-bd98-697cc6b23a39) ## 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/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.495183575000000, -4.267840815000000, -0.000818935000000 ] # a - [ 3.495183575000000, 4.267840815000000, -0.000818935000000 ] # b - [ -3.426095280000000, 0.000000000000000, 4.012647070000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.548112930000000, 0.451887070000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.451887070000000, 0.548112930000000, 0.250000000000000 ] mass: 6.941000 - symbol: Sb # 3 coordinates: [ 0.109121520000000, 0.890878480000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.890878480000000, 0.109121520000000, 0.250000000000000 ] mass: 121.760000 - symbol: O # 5 coordinates: [ 0.195693730000000, 0.267520850000000, 0.761719480000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.267520850000000, 0.195693730000000, 0.261719480000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.732479150000000, 0.804306270000000, 0.738280520000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.804306270000000, 0.732479150000000, 0.238280520000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.143082626831837, -0.117155259925035, 0.122167413153173 ] # a* - [ 0.143082626831837, 0.117155259925035, 0.122167413153173 ] # b* - [ 0.000058403028704, 0.000000000000000, 0.249261915362265 ] # c*unit_cell: lattice: - [ 6.990367150000000, 0.000000000000000, -0.001637870000000 ] # a - [ 0.000000000000000, 8.535681629999999, 0.000000000000000 ] # b - [ -3.426095280000000, 0.000000000000000, 4.012647070000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.451887070000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.048112930000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.951887070000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.548112930000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.390878480000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.109121520000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.890878480000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.609121520000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.231607290000000, 0.035913560000000, 0.761719480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.731607290000000, 0.464086440000000, 0.261719480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.768392710000000, 0.035913560000000, 0.738280520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.268392710000000, 0.464086440000000, 0.238280520000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.731607290000000, 0.535913560000000, 0.761719480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.231607290000000, 0.964086440000000, 0.261719480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.268392710000000, 0.535913560000000, 0.738280520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.768392710000000, 0.964086440000000, 0.238280520000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 13.980734300000000, 0.000000000000000, -0.003275740000000 ] # a - [ 0.000000000000000, 17.071363259999998, 0.000000000000000 ] # b - [ -6.852190560000000, 0.000000000000000, 8.025294140000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.225943535000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.225943535000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.725943535000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.725943535000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.225943535000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.225943535000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.725943535000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.725943535000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.024056465000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.024056465000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.524056465000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.524056465000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.024056465000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.024056465000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.524056465000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.524056465000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.475943535000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.475943535000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.975943535000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.975943535000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.475943535000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.475943535000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.975943535000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.975943535000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.274056465000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.274056465000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.774056465000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.774056465000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.274056465000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.274056465000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.774056465000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.774056465000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Sb # 33 coordinates: [ 0.250000000000000, 0.195439240000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.750000000000000, 0.195439240000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.250000000000000, 0.695439240000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.750000000000000, 0.695439240000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.250000000000000, 0.195439240000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.750000000000000, 0.195439240000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.250000000000000, 0.695439240000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.750000000000000, 0.695439240000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 41 coordinates: [ 0.000000000000000, 0.054560760000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.500000000000000, 0.054560760000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.000000000000000, 0.554560760000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.500000000000000, 0.554560760000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.000000000000000, 0.054560760000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 46 coordinates: [ 0.500000000000000, 0.054560760000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 47 coordinates: [ 0.000000000000000, 0.554560760000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 48 coordinates: [ 0.500000000000000, 0.554560760000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 49 coordinates: [ 0.000000000000000, 0.445439240000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 50 coordinates: [ 0.500000000000000, 0.445439240000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 51 coordinates: [ 0.000000000000000, 0.945439240000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 52 coordinates: [ 0.500000000000000, 0.945439240000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.445439240000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 54 coordinates: [ 0.500000000000000, 0.445439240000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 55 coordinates: [ 0.000000000000000, 0.945439240000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.945439240000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 57 coordinates: [ 0.250000000000000, 0.304560760000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 58 coordinates: [ 0.750000000000000, 0.304560760000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 59 coordinates: [ 0.250000000000000, 0.804560760000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 60 coordinates: [ 0.750000000000000, 0.804560760000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 61 coordinates: [ 0.250000000000000, 0.304560760000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 62 coordinates: [ 0.750000000000000, 0.304560760000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 63 coordinates: [ 0.250000000000000, 0.804560760000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 64 coordinates: [ 0.750000000000000, 0.804560760000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: O # 65 coordinates: [ 0.115803645000000, 0.017956780000000, 0.380859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.615803645000000, 0.017956780000000, 0.380859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.115803645000000, 0.517956780000000, 0.380859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.615803645000000, 0.517956780000000, 0.380859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.115803645000000, 0.017956780000000, 0.880859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.615803645000000, 0.017956780000000, 0.880859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.115803645000000, 0.517956780000000, 0.880859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.615803645000000, 0.517956780000000, 0.880859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.365803645000000, 0.232043220000000, 0.130859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.865803645000000, 0.232043220000000, 0.130859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.365803645000000, 0.732043220000000, 0.130859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.865803645000000, 0.732043220000000, 0.130859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.365803645000000, 0.232043220000000, 0.630859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.865803645000000, 0.232043220000000, 0.630859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.365803645000000, 0.732043220000000, 0.630859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.865803645000000, 0.732043220000000, 0.630859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.384196355000000, 0.017956780000000, 0.369140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.884196355000000, 0.017956780000000, 0.369140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.384196355000000, 0.517956780000000, 0.369140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.884196355000000, 0.517956780000000, 0.369140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.384196355000000, 0.017956780000000, 0.869140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.884196355000000, 0.017956780000000, 0.869140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.384196355000000, 0.517956780000000, 0.869140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.884196355000000, 0.517956780000000, 0.869140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.134196355000000, 0.232043220000000, 0.119140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.634196355000000, 0.232043220000000, 0.119140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.134196355000000, 0.732043220000000, 0.119140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.634196355000000, 0.732043220000000, 0.119140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.134196355000000, 0.232043220000000, 0.619140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.634196355000000, 0.232043220000000, 0.619140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.134196355000000, 0.732043220000000, 0.619140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.634196355000000, 0.732043220000000, 0.619140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.365803645000000, 0.267956780000000, 0.380859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.865803645000000, 0.267956780000000, 0.380859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.365803645000000, 0.767956780000000, 0.380859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.865803645000000, 0.767956780000000, 0.380859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.365803645000000, 0.267956780000000, 0.880859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 102 coordinates: [ 0.865803645000000, 0.267956780000000, 0.880859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 103 coordinates: [ 0.365803645000000, 0.767956780000000, 0.880859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 104 coordinates: [ 0.865803645000000, 0.767956780000000, 0.880859740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 105 coordinates: [ 0.115803645000000, 0.482043220000000, 0.130859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.615803645000000, 0.482043220000000, 0.130859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.115803645000000, 0.982043220000000, 0.130859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.615803645000000, 0.982043220000000, 0.130859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.115803645000000, 0.482043220000000, 0.630859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 110 coordinates: [ 0.615803645000000, 0.482043220000000, 0.630859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 111 coordinates: [ 0.115803645000000, 0.982043220000000, 0.630859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 112 coordinates: [ 0.615803645000000, 0.982043220000000, 0.630859740000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 113 coordinates: [ 0.134196355000000, 0.267956780000000, 0.369140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 114 coordinates: [ 0.634196355000000, 0.267956780000000, 0.369140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 115 coordinates: [ 0.134196355000000, 0.767956780000000, 0.369140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 116 coordinates: [ 0.634196355000000, 0.767956780000000, 0.369140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 117 coordinates: [ 0.134196355000000, 0.267956780000000, 0.869140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 118 coordinates: [ 0.634196355000000, 0.267956780000000, 0.869140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 119 coordinates: [ 0.134196355000000, 0.767956780000000, 0.869140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 120 coordinates: [ 0.634196355000000, 0.767956780000000, 0.869140260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 121 coordinates: [ 0.384196355000000, 0.482043220000000, 0.119140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 122 coordinates: [ 0.884196355000000, 0.482043220000000, 0.119140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 123 coordinates: [ 0.384196355000000, 0.982043220000000, 0.119140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 124 coordinates: [ 0.884196355000000, 0.982043220000000, 0.119140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 125 coordinates: [ 0.384196355000000, 0.482043220000000, 0.619140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 126 coordinates: [ 0.884196355000000, 0.482043220000000, 0.619140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 127 coordinates: [ 0.384196355000000, 0.982043220000000, 0.619140260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 128 coordinates: [ 0.884196355000000, 0.982043220000000, 0.619140260000000 ] mass: 15.999400 reduced_to: 89born_effective_charge:- # 1 (Li) - [ 1.307891210000000, 0.000000000000000, 0.205858010000000 ] - [ -0.000000000000000, 0.866096900000000, -0.000000000000000 ] - [ 0.267857120000000, 0.000000000000000, 1.386965750000000 ]- # 2 (Li) - [ 1.307891210000000, 0.000000000000000, 0.205858010000000 ] - 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