# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b420a817-1ec1-462b-b1ce-194a2d08beab/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 Li6CaCeO6 / P-31c (163) / materials id 556301](https://mdr.nims.go.jp/datasets/9faa1701-d836-4910-b7ad-267dd621a838) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.786133540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.893066760000000, 5.010938630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.594236090000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.940446720000000, 0.630791340000000, 0.935266660000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.690344610000000, 0.059553280000000, 0.935266660000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.940446720000000, 0.309655390000000, 0.564733340000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.059553280000000, 0.369208660000000, 0.064733340000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.369208660000000, 0.059553280000000, 0.564733340000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.309655390000000, 0.940446720000000, 0.064733340000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.690344610000000, 0.630791340000000, 0.564733340000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.309655390000000, 0.369208660000000, 0.435266660000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.630791340000000, 0.940446720000000, 0.435266660000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.059553280000000, 0.690344610000000, 0.435266660000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.369208660000000, 0.309655390000000, 0.935266660000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.630791340000000, 0.690344610000000, 0.064733340000000 ] mass: 6.941000 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ce # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 140.116000 - symbol: Ce # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 140.116000 - symbol: O # 17 coordinates: [ 0.957501070000000, 0.654221970000000, 0.118874540000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.696720900000000, 0.042498930000000, 0.118874540000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.303279100000000, 0.345778030000000, 0.618874540000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.345778030000000, 0.042498930000000, 0.381125460000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.042498930000000, 0.345778030000000, 0.881125460000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.696720900000000, 0.654221970000000, 0.381125460000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.957501070000000, 0.303279100000000, 0.381125460000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.303279100000000, 0.957501070000000, 0.881125460000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.042498930000000, 0.696720900000000, 0.618874540000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.654221970000000, 0.957501070000000, 0.618874540000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.654221970000000, 0.696720900000000, 0.881125460000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.345778030000000, 0.303279100000000, 0.118874540000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.172826982489588, 0.099781704624814, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.199563409939427, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094390949144876 ] # c*unit_cell: lattice: - [ 5.786133540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.893066760000000, 5.010938630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.594236090000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.940446720000000, 0.630791340000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.690344610000000, 0.059553280000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.940446720000000, 0.309655390000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.059553280000000, 0.369208660000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.369208660000000, 0.059553280000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.309655390000000, 0.940446720000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.690344610000000, 0.630791340000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.309655390000000, 0.369208660000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.630791340000000, 0.940446720000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.059553280000000, 0.690344610000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.369208660000000, 0.309655390000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.630791340000000, 0.690344610000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ce # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 15 - symbol: Ce # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.957501070000000, 0.654221970000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.696720900000000, 0.042498930000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.303279100000000, 0.345778030000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.345778030000000, 0.042498930000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.042498930000000, 0.345778030000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.696720900000000, 0.654221970000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.957501070000000, 0.303279100000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.303279100000000, 0.957501070000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.042498930000000, 0.696720900000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.654221970000000, 0.957501070000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.654221970000000, 0.696720900000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.345778030000000, 0.303279100000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.572267080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.786133520000000, 10.021877260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.594236090000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.470223360000000, 0.315395670000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.970223360000000, 0.315395670000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.470223360000000, 0.815395670000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.970223360000000, 0.815395670000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.345172305000000, 0.029776640000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.845172305000000, 0.029776640000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.345172305000000, 0.529776640000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.845172305000000, 0.529776640000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.470223360000000, 0.154827695000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.970223360000000, 0.154827695000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.470223360000000, 0.654827695000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.970223360000000, 0.654827695000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.029776640000000, 0.184604330000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.529776640000000, 0.184604330000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.029776640000000, 0.684604330000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.529776640000000, 0.684604330000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.184604330000000, 0.029776640000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.684604330000000, 0.029776640000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.184604330000000, 0.529776640000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.684604330000000, 0.529776640000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.154827695000000, 0.470223360000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.654827695000000, 0.470223360000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.154827695000000, 0.970223360000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.654827695000000, 0.970223360000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.345172305000000, 0.315395670000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.845172305000000, 0.315395670000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.345172305000000, 0.815395670000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.845172305000000, 0.815395670000000, 0.564733340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.154827695000000, 0.184604330000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.654827695000000, 0.184604330000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.154827695000000, 0.684604330000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.654827695000000, 0.684604330000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.315395670000000, 0.470223360000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.815395670000000, 0.470223360000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.315395670000000, 0.970223360000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.815395670000000, 0.970223360000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.029776640000000, 0.345172305000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.529776640000000, 0.345172305000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.029776640000000, 0.845172305000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.529776640000000, 0.845172305000000, 0.435266660000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.184604330000000, 0.154827695000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.684604330000000, 0.154827695000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.184604330000000, 0.654827695000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.684604330000000, 0.654827695000000, 0.935266660000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.315395670000000, 0.345172305000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.815395670000000, 0.345172305000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.315395670000000, 0.845172305000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.815395670000000, 0.845172305000000, 0.064733340000000 ] mass: 6.941000 reduced_to: 45 - symbol: Ca # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ce # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 57 - symbol: Ce # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 57 - symbol: Ce # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 57 - symbol: Ce # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 57 - symbol: Ce # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 61 - symbol: Ce # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 61 - symbol: Ce # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 61 - symbol: Ce # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.478750535000000, 0.327110985000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.978750535000000, 0.327110985000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.478750535000000, 0.827110985000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.978750535000000, 0.827110985000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.348360450000000, 0.021249465000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.848360450000000, 0.021249465000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.348360450000000, 0.521249465000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.848360450000000, 0.521249465000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.151639550000000, 0.172889015000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.651639550000000, 0.172889015000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.151639550000000, 0.672889015000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.651639550000000, 0.672889015000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.172889015000000, 0.021249465000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.672889015000000, 0.021249465000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.172889015000000, 0.521249465000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.672889015000000, 0.521249465000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.021249465000000, 0.172889015000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.521249465000000, 0.172889015000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.021249465000000, 0.672889015000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.521249465000000, 0.672889015000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.348360450000000, 0.327110985000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.848360450000000, 0.327110985000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.348360450000000, 0.827110985000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.848360450000000, 0.827110985000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.478750535000000, 0.151639550000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.978750535000000, 0.151639550000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.478750535000000, 0.651639550000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.978750535000000, 0.651639550000000, 0.381125460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.151639550000000, 0.478750535000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.651639550000000, 0.478750535000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.151639550000000, 0.978750535000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.651639550000000, 0.978750535000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.021249465000000, 0.348360450000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.521249465000000, 0.348360450000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.021249465000000, 0.848360450000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.521249465000000, 0.848360450000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.327110985000000, 0.478750535000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.827110985000000, 0.478750535000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.327110985000000, 0.978750535000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.827110985000000, 0.978750535000000, 0.618874540000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.327110985000000, 0.348360450000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.827110985000000, 0.348360450000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.327110985000000, 0.848360450000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.827110985000000, 0.848360450000000, 0.881125460000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.172889015000000, 0.151639550000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.672889015000000, 0.151639550000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.172889015000000, 0.651639550000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.672889015000000, 0.651639550000000, 0.118874540000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.150792460000000, -0.060704580000000, -0.128865950000000 ] - [ -0.027705430000000, 0.760111290000000, -0.146583660000000 ] - [ -0.049847500000000, -0.057435930000000, 1.150251800000000 ]- # 2 (Li) - [ 0.896064239770224, 0.174772835796173, -0.062512198427409 ] - [ 0.207771987313727, 1.014839510229776, 0.184893016754840 ] - [ -0.024817224436735, 0.071887166169969, 1.150251800000000 ]- # 3 (Li) - [ 0.819498925783834, 0.163566982054053, 0.191378148427409 ] - [ 0.130567832035812, 1.091404824216166, 0.038309355990999 ] - [ 0.074664724494414, 0.014451236169969, 1.150251800000000 ]- # 4 (Li) - [ 1.150792460000000, -0.060704580000000, -0.128865950000000 ] - [ -0.027705430000000, 0.760111290000000, -0.146583660000000 ] - [ -0.049847500000000, -0.057435930000000, 1.150251800000000 ]- # 5 (Li) - [ 0.896064239072659, -0.174772835796173, -0.062512198427409 ] - [ -0.207771986839663, 1.014839510927341, -0.184893016505337 ] - [ -0.024817224723656, -0.071887166169969, 1.150251800000000 ]- # 6 (Li) - [ 0.896064239770224, 0.174772835796173, -0.062512198427409 ] - [ 0.207771987313727, 1.014839510229776, 0.184893016754840 ] - [ -0.024817224436735, 0.071887166169969, 1.150251800000000 ]- # 7 (Li) - [ 1.150792460242288, 0.060704580000000, -0.128865950000000 ] - [ 0.027705428440687, 0.760111289757712, 0.146583660514339 ] - [ -0.049847499770758, 0.057435930000000, 1.150251800000000 ]- # 8 (Li) - [ 1.150792460242288, 0.060704580000000, -0.128865950000000 ] - [ 0.027705428440687, 0.760111289757712, 0.146583660514339 ] - [ -0.049847499770758, 0.057435930000000, 1.150251800000000 ]- # 9 (Li) - [ 0.896064239072659, -0.174772835796173, -0.062512198427409 ] - [ -0.207771986839663, 1.014839510927341, -0.184893016505337 ] - [ -0.024817224723656, -0.071887166169969, 1.150251800000000 ]- # 10 (Li) - [ 0.819498925783834, 0.163566982054053, 0.191378148427409 ] - [ 0.130567832035812, 1.091404824216166, 0.038309355990999 ] - 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