# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3a5b917-522c-4747-8347-968d0c30434f/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 KLiZnO2 / C2/m (12) / materials id 551092](https://mdr.nims.go.jp/datasets/c8c2d8d9-944a-4b65-8cca-d5397d02e43f) ## 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: - [ 5.391755530000000, -1.669969550000000, 0.009483735000000 ] # a - [ 5.391755530000000, 1.669969550000000, 0.009483735000000 ] # b - [ -4.095018900000000, 0.000000000000000, 7.115174200000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.658235630000000, 0.658235630000000, 0.944674780000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.341764370000000, 0.341764370000000, 0.055325220000000 ] mass: 6.941000 - symbol: O # 3 coordinates: [ 0.536861980000000, 0.536861980000000, 0.304852640000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.463138020000000, 0.463138020000000, 0.695147360000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.161989210000000, 0.161989210000000, 0.061666480000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.838010790000000, 0.838010790000000, 0.938333520000000 ] mass: 15.999400 - symbol: Zn # 7 coordinates: [ 0.956475900000000, 0.956475900000000, 0.818263570000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.043524100000000, 0.043524100000000, 0.181736430000000 ] mass: 65.380000 - symbol: K # 9 coordinates: [ 0.164017800000000, 0.164017800000000, 0.630519890000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.835982200000000, 0.835982200000000, 0.369480110000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.092640392732076, -0.299406656845929, 0.053317620690337 ] # a* - [ 0.092640392732076, 0.299406656845929, 0.053317620690337 ] # b* - [ -0.000246958657728, 0.000000000000000, 0.140402563809202 ] # c*unit_cell: lattice: - [ 10.783511060000000, 0.000000000000000, 0.018967470000000 ] # a - [ 0.000000000000000, 3.339939100000000, 0.000000000000000 ] # b - [ -4.095018900000000, 0.000000000000000, 7.115174200000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.658235630000000, 0.000000000000000, 0.944674780000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.341764370000000, 0.000000000000000, 0.055325220000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.158235630000000, 0.500000000000000, 0.944674780000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.841764370000000, 0.500000000000000, 0.055325220000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.536861980000000, 0.000000000000000, 0.304852640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.463138020000000, 0.000000000000000, 0.695147360000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.161989210000000, 0.000000000000000, 0.061666480000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.838010790000000, 0.000000000000000, 0.938333520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.036861980000000, 0.500000000000000, 0.304852640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 10 coordinates: [ 0.963138020000000, 0.500000000000000, 0.695147360000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 11 coordinates: [ 0.661989210000000, 0.500000000000000, 0.061666480000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.338010790000000, 0.500000000000000, 0.938333520000000 ] mass: 15.999400 reduced_to: 8 - symbol: Zn # 13 coordinates: [ 0.456475900000000, 0.500000000000000, 0.818263570000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.543524100000000, 0.500000000000000, 0.181736430000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.956475900000000, 0.000000000000000, 0.818263570000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.043524100000000, 0.000000000000000, 0.181736430000000 ] mass: 65.380000 reduced_to: 14 - symbol: K # 17 coordinates: [ 0.664017800000000, 0.500000000000000, 0.630519890000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.335982200000000, 0.500000000000000, 0.369480110000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.164017800000000, 0.000000000000000, 0.630519890000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.835982200000000, 0.000000000000000, 0.369480110000000 ] mass: 39.098300 reduced_to: 18supercell: lattice: - [ 10.783511060000000, 0.000000000000000, 0.018967470000000 ] # a - [ 0.000000000000000, 10.019817300000000, 0.000000000000000 ] # b - [ -8.190037800000001, 0.000000000000000, 14.230348400000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.658235630000000, 0.000000000000000, 0.472337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.658235630000000, 0.333333333333333, 0.472337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.658235630000000, 0.666666666666667, 0.472337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.658235630000000, 0.000000000000000, 0.972337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.658235630000000, 0.333333333333333, 0.972337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.658235630000000, 0.666666666666667, 0.972337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.341764370000000, 0.000000000000000, 0.027662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.341764370000000, 0.333333333333333, 0.027662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.341764370000000, 0.666666666666667, 0.027662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.341764370000000, 0.000000000000000, 0.527662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.341764370000000, 0.333333333333333, 0.527662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.341764370000000, 0.666666666666667, 0.527662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.158235630000000, 0.166666666666667, 0.472337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.158235630000000, 0.500000000000000, 0.472337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.158235630000000, 0.833333333333333, 0.472337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.158235630000000, 0.166666666666667, 0.972337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.158235630000000, 0.500000000000000, 0.972337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.158235630000000, 0.833333333333333, 0.972337390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.841764370000000, 0.166666666666667, 0.027662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.841764370000000, 0.500000000000000, 0.027662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 21 coordinates: [ 0.841764370000000, 0.833333333333333, 0.027662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 22 coordinates: [ 0.841764370000000, 0.166666666666667, 0.527662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 23 coordinates: [ 0.841764370000000, 0.500000000000000, 0.527662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.841764370000000, 0.833333333333333, 0.527662610000000 ] mass: 6.941000 reduced_to: 7 - symbol: O # 25 coordinates: [ 0.536861980000000, 0.000000000000000, 0.152426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.536861980000000, 0.333333333333333, 0.152426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.536861980000000, 0.666666666666667, 0.152426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.536861980000000, 0.000000000000000, 0.652426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.536861980000000, 0.333333333333333, 0.652426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.536861980000000, 0.666666666666667, 0.652426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.463138020000000, 0.000000000000000, 0.347573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.463138020000000, 0.333333333333333, 0.347573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.463138020000000, 0.666666666666667, 0.347573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.463138020000000, 0.000000000000000, 0.847573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 35 coordinates: [ 0.463138020000000, 0.333333333333333, 0.847573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 36 coordinates: [ 0.463138020000000, 0.666666666666667, 0.847573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 37 coordinates: [ 0.161989210000000, 0.000000000000000, 0.030833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.161989210000000, 0.333333333333333, 0.030833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.161989210000000, 0.666666666666667, 0.030833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.161989210000000, 0.000000000000000, 0.530833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.161989210000000, 0.333333333333333, 0.530833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.161989210000000, 0.666666666666667, 0.530833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.838010790000000, 0.000000000000000, 0.469166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.838010790000000, 0.333333333333333, 0.469166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.838010790000000, 0.666666666666667, 0.469166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.838010790000000, 0.000000000000000, 0.969166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 47 coordinates: [ 0.838010790000000, 0.333333333333333, 0.969166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 48 coordinates: [ 0.838010790000000, 0.666666666666667, 0.969166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.036861980000000, 0.166666666666667, 0.152426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.036861980000000, 0.500000000000000, 0.152426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 51 coordinates: [ 0.036861980000000, 0.833333333333333, 0.152426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 52 coordinates: [ 0.036861980000000, 0.166666666666667, 0.652426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 53 coordinates: [ 0.036861980000000, 0.500000000000000, 0.652426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.036861980000000, 0.833333333333333, 0.652426320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.963138020000000, 0.166666666666667, 0.347573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.963138020000000, 0.500000000000000, 0.347573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 57 coordinates: [ 0.963138020000000, 0.833333333333333, 0.347573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 58 coordinates: [ 0.963138020000000, 0.166666666666667, 0.847573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 59 coordinates: [ 0.963138020000000, 0.500000000000000, 0.847573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 60 coordinates: [ 0.963138020000000, 0.833333333333333, 0.847573680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 61 coordinates: [ 0.661989210000000, 0.166666666666667, 0.030833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.661989210000000, 0.500000000000000, 0.030833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.661989210000000, 0.833333333333333, 0.030833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.661989210000000, 0.166666666666667, 0.530833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.661989210000000, 0.500000000000000, 0.530833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.661989210000000, 0.833333333333333, 0.530833240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.338010790000000, 0.166666666666667, 0.469166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.338010790000000, 0.500000000000000, 0.469166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 69 coordinates: [ 0.338010790000000, 0.833333333333333, 0.469166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 70 coordinates: [ 0.338010790000000, 0.166666666666667, 0.969166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 71 coordinates: [ 0.338010790000000, 0.500000000000000, 0.969166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.338010790000000, 0.833333333333333, 0.969166760000000 ] mass: 15.999400 reduced_to: 43 - symbol: Zn # 73 coordinates: [ 0.456475900000000, 0.166666666666667, 0.409131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.456475900000000, 0.500000000000000, 0.409131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.456475900000000, 0.833333333333333, 0.409131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.456475900000000, 0.166666666666667, 0.909131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.456475900000000, 0.500000000000000, 0.909131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.456475900000000, 0.833333333333333, 0.909131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.543524100000000, 0.166666666666667, 0.090868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 80 coordinates: [ 0.543524100000000, 0.500000000000000, 0.090868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 81 coordinates: [ 0.543524100000000, 0.833333333333333, 0.090868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 82 coordinates: [ 0.543524100000000, 0.166666666666667, 0.590868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 83 coordinates: [ 0.543524100000000, 0.500000000000000, 0.590868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 84 coordinates: [ 0.543524100000000, 0.833333333333333, 0.590868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 85 coordinates: [ 0.956475900000000, 0.000000000000000, 0.409131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 86 coordinates: [ 0.956475900000000, 0.333333333333333, 0.409131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 87 coordinates: [ 0.956475900000000, 0.666666666666667, 0.409131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 88 coordinates: [ 0.956475900000000, 0.000000000000000, 0.909131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 89 coordinates: [ 0.956475900000000, 0.333333333333333, 0.909131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 90 coordinates: [ 0.956475900000000, 0.666666666666667, 0.909131785000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 91 coordinates: [ 0.043524100000000, 0.000000000000000, 0.090868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 92 coordinates: [ 0.043524100000000, 0.333333333333333, 0.090868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 93 coordinates: [ 0.043524100000000, 0.666666666666667, 0.090868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 94 coordinates: [ 0.043524100000000, 0.000000000000000, 0.590868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 95 coordinates: [ 0.043524100000000, 0.333333333333333, 0.590868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 96 coordinates: [ 0.043524100000000, 0.666666666666667, 0.590868215000000 ] mass: 65.380000 reduced_to: 79 - symbol: K # 97 coordinates: [ 0.664017800000000, 0.166666666666667, 0.315259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.664017800000000, 0.500000000000000, 0.315259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.664017800000000, 0.833333333333333, 0.315259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.664017800000000, 0.166666666666667, 0.815259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.664017800000000, 0.500000000000000, 0.815259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.664017800000000, 0.833333333333333, 0.815259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.335982200000000, 0.166666666666667, 0.184740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 104 coordinates: [ 0.335982200000000, 0.500000000000000, 0.184740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 105 coordinates: [ 0.335982200000000, 0.833333333333333, 0.184740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 106 coordinates: [ 0.335982200000000, 0.166666666666667, 0.684740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 107 coordinates: [ 0.335982200000000, 0.500000000000000, 0.684740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 108 coordinates: [ 0.335982200000000, 0.833333333333333, 0.684740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 109 coordinates: [ 0.164017800000000, 0.000000000000000, 0.315259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 110 coordinates: [ 0.164017800000000, 0.333333333333333, 0.315259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 111 coordinates: [ 0.164017800000000, 0.666666666666667, 0.315259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 112 coordinates: [ 0.164017800000000, 0.000000000000000, 0.815259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 113 coordinates: [ 0.164017800000000, 0.333333333333333, 0.815259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 114 coordinates: [ 0.164017800000000, 0.666666666666667, 0.815259945000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 115 coordinates: [ 0.835982200000000, 0.000000000000000, 0.184740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 116 coordinates: [ 0.835982200000000, 0.333333333333333, 0.184740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 117 coordinates: [ 0.835982200000000, 0.666666666666667, 0.184740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 118 coordinates: [ 0.835982200000000, 0.000000000000000, 0.684740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 119 coordinates: [ 0.835982200000000, 0.333333333333333, 0.684740055000000 ] mass: 39.098300 reduced_to: 103 - symbol: K # 120 coordinates: [ 0.835982200000000, 0.666666666666667, 0.684740055000000 ] mass: 39.098300 reduced_to: 103born_effective_charge:- # 1 (Li) - [ 1.117291930000000, 0.000000000000000, 0.036129820000000 ] - [ 0.000000000000000, 0.926656670000000, 0.000000000000000 ] - [ 0.056566530000000, 0.000000000000000, 0.696924210000000 ]- # 2 (Li) - [ 1.117291930000000, 0.000000000000000, 0.036129820000000 ] - [ 0.000000000000000, 0.926656670000000, 0.000000000000000 ] - [ 0.056566530000000, 0.000000000000000, 0.696924210000000 ]- # 3 (O) - [ -1.541184050000000, 0.000000000000000, 0.096744770000000 ] - [ 0.000000000000000, -2.589502020000000, 0.000000000000000 ] - 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