# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/924d3732-00af-45bc-811a-2b103094c581/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 LiAlSiO4 / Pc (7) / materials id 556544](https://mdr.nims.go.jp/datasets/5883246c-24f2-49d1-87fd-1a57b3e0ecf2) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.094050160000000, 0.000000000000000, -0.014690330000000 ] # a - [ 0.000000000000000, 5.114250040000000, 0.000000000000000 ] # b - [ -2.295940720000000, 0.000000000000000, 7.839799930000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.498662950000000, 0.667162800000000, 0.722396670000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.027682750000000, 0.843080400000000, 0.420072440000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.027682750000000, 0.156919600000000, 0.920072440000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.498662950000000, 0.332837200000000, 0.222396670000000 ] mass: 6.941000 - symbol: Al # 5 coordinates: [ 0.631327220000000, 0.825446370000000, 0.119892970000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.133608130000000, 0.332776880000000, 0.288538030000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.133608130000000, 0.667223120000000, 0.788538030000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.631327220000000, 0.174553630000000, 0.619892970000000 ] mass: 26.981539 - symbol: Si # 9 coordinates: [ 0.260183840000000, 0.169838600000000, 0.667912030000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.753056680000000, 0.330181190000000, 0.994756880000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.260183840000000, 0.830161400000000, 0.167912030000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.753056680000000, 0.669818810000000, 0.494756880000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.675325070000000, 0.627042800000000, 0.962350660000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.286997690000000, 0.140417460000000, 0.222225650000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.946036530000000, 0.296773140000000, 0.123138180000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.616552620000000, 0.157325580000000, 0.065814470000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.441137430000000, 0.296576770000000, 0.656679650000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.783935340000000, 0.778221080000000, 0.317177880000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.187852110000000, 0.667221580000000, 0.306684990000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.675325070000000, 0.372957200000000, 0.462350660000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.187852110000000, 0.332778420000000, 0.806684990000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.118641620000000, 0.191556960000000, 0.479359500000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.946036530000000, 0.703226860000000, 0.623138180000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.118641620000000, 0.808443040000000, 0.979359500000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.441137430000000, 0.703423230000000, 0.156679650000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.616552620000000, 0.842674420000000, 0.565814470000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.286997690000000, 0.859582540000000, 0.722225650000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.783935340000000, 0.221778920000000, 0.817177880000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.123613244916697, 0.000000000000000, 0.036201010876508 ] # a* - [ 0.000000000000000, 0.195532090175239, 0.000000000000000 ] # b* - [ 0.000231628278325, 0.000000000000000, 0.127622109458106 ] # c*unit_cell: lattice: - [ 8.094050160000000, 0.000000000000000, -0.014690330000000 ] # a - [ 0.000000000000000, 5.114250040000000, 0.000000000000000 ] # b - [ -2.295940720000000, 0.000000000000000, 7.839799930000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.498662950000000, 0.667162800000000, 0.722396670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.027682750000000, 0.843080400000000, 0.420072440000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.027682750000000, 0.156919600000000, 0.920072440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.498662950000000, 0.332837200000000, 0.222396670000000 ] mass: 6.941000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.631327220000000, 0.825446370000000, 0.119892970000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.133608130000000, 0.332776880000000, 0.288538030000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.133608130000000, 0.667223120000000, 0.788538030000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.631327220000000, 0.174553630000000, 0.619892970000000 ] mass: 26.981539 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.260183840000000, 0.169838600000000, 0.667912030000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.753056680000000, 0.330181190000000, 0.994756880000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.260183840000000, 0.830161400000000, 0.167912030000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.753056680000000, 0.669818810000000, 0.494756880000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.675325070000000, 0.627042800000000, 0.962350660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.286997690000000, 0.140417460000000, 0.222225650000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.946036530000000, 0.296773140000000, 0.123138180000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.616552620000000, 0.157325580000000, 0.065814470000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.441137430000000, 0.296576770000000, 0.656679650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.783935340000000, 0.778221080000000, 0.317177880000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.187852110000000, 0.667221580000000, 0.306684990000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.675325070000000, 0.372957200000000, 0.462350660000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.187852110000000, 0.332778420000000, 0.806684990000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.118641620000000, 0.191556960000000, 0.479359500000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.946036530000000, 0.703226860000000, 0.623138180000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.118641620000000, 0.808443040000000, 0.979359500000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.441137430000000, 0.703423230000000, 0.156679650000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.616552620000000, 0.842674420000000, 0.565814470000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.286997690000000, 0.859582540000000, 0.722225650000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.783935340000000, 0.221778920000000, 0.817177880000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 16.188100320000000, 0.000000000000000, -0.029380660000000 ] # a - [ 0.000000000000000, 10.228500080000000, 0.000000000000000 ] # b - [ -2.295940720000000, 0.000000000000000, 7.839799930000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.249331475000000, 0.333581400000000, 0.722396670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.749331475000000, 0.333581400000000, 0.722396670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.249331475000000, 0.833581400000000, 0.722396670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.749331475000000, 0.833581400000000, 0.722396670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.013841375000000, 0.421540200000000, 0.420072440000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.513841375000000, 0.421540200000000, 0.420072440000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.013841375000000, 0.921540200000000, 0.420072440000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.513841375000000, 0.921540200000000, 0.420072440000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.013841375000000, 0.078459800000000, 0.920072440000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.513841375000000, 0.078459800000000, 0.920072440000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.013841375000000, 0.578459800000000, 0.920072440000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.513841375000000, 0.578459800000000, 0.920072440000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.249331475000000, 0.166418600000000, 0.222396670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.749331475000000, 0.166418600000000, 0.222396670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.249331475000000, 0.666418600000000, 0.222396670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.749331475000000, 0.666418600000000, 0.222396670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.315663610000000, 0.412723185000000, 0.119892970000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.815663610000000, 0.412723185000000, 0.119892970000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.315663610000000, 0.912723185000000, 0.119892970000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.815663610000000, 0.912723185000000, 0.119892970000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.066804065000000, 0.166388440000000, 0.288538030000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.566804065000000, 0.166388440000000, 0.288538030000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.066804065000000, 0.666388440000000, 0.288538030000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.566804065000000, 0.666388440000000, 0.288538030000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.066804065000000, 0.333611560000000, 0.788538030000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.566804065000000, 0.333611560000000, 0.788538030000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.066804065000000, 0.833611560000000, 0.788538030000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.566804065000000, 0.833611560000000, 0.788538030000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.315663610000000, 0.087276815000000, 0.619892970000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.815663610000000, 0.087276815000000, 0.619892970000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.315663610000000, 0.587276815000000, 0.619892970000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.815663610000000, 0.587276815000000, 0.619892970000000 ] mass: 26.981539 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.130091920000000, 0.084919300000000, 0.667912030000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.630091920000000, 0.084919300000000, 0.667912030000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.130091920000000, 0.584919300000000, 0.667912030000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.630091920000000, 0.584919300000000, 0.667912030000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.376528340000000, 0.165090595000000, 0.994756880000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.876528340000000, 0.165090595000000, 0.994756880000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.376528340000000, 0.665090595000000, 0.994756880000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.876528340000000, 0.665090595000000, 0.994756880000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.130091920000000, 0.415080700000000, 0.167912030000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.630091920000000, 0.415080700000000, 0.167912030000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.130091920000000, 0.915080700000000, 0.167912030000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.630091920000000, 0.915080700000000, 0.167912030000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.376528340000000, 0.334909405000000, 0.494756880000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.876528340000000, 0.334909405000000, 0.494756880000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.376528340000000, 0.834909405000000, 0.494756880000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.876528340000000, 0.834909405000000, 0.494756880000000 ] mass: 28.085500 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.337662535000000, 0.313521400000000, 0.962350660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.837662535000000, 0.313521400000000, 0.962350660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.337662535000000, 0.813521400000000, 0.962350660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.837662535000000, 0.813521400000000, 0.962350660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.143498845000000, 0.070208730000000, 0.222225650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.643498845000000, 0.070208730000000, 0.222225650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.143498845000000, 0.570208730000000, 0.222225650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.643498845000000, 0.570208730000000, 0.222225650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.473018265000000, 0.148386570000000, 0.123138180000000 ] mass: 15.999400 reduced_to: 57 - 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symbol: O # 76 coordinates: [ 0.593926055000000, 0.833610790000000, 0.306684990000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.337662535000000, 0.186478600000000, 0.462350660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.837662535000000, 0.186478600000000, 0.462350660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.337662535000000, 0.686478600000000, 0.462350660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.837662535000000, 0.686478600000000, 0.462350660000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.093926055000000, 0.166389210000000, 0.806684990000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.593926055000000, 0.166389210000000, 0.806684990000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.093926055000000, 0.666389210000000, 0.806684990000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.593926055000000, 0.666389210000000, 0.806684990000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.059320810000000, 0.095778480000000, 0.479359500000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.559320810000000, 0.095778480000000, 0.479359500000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.059320810000000, 0.595778480000000, 0.479359500000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.559320810000000, 0.595778480000000, 0.479359500000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.473018265000000, 0.351613430000000, 0.623138180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.973018265000000, 0.351613430000000, 0.623138180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.473018265000000, 0.851613430000000, 0.623138180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.973018265000000, 0.851613430000000, 0.623138180000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.059320810000000, 0.404221520000000, 0.979359500000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.559320810000000, 0.404221520000000, 0.979359500000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.059320810000000, 0.904221520000000, 0.979359500000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.559320810000000, 0.904221520000000, 0.979359500000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.220568715000000, 0.351711615000000, 0.156679650000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.720568715000000, 0.351711615000000, 0.156679650000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.220568715000000, 0.851711615000000, 0.156679650000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.720568715000000, 0.851711615000000, 0.156679650000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.308276310000000, 0.421337210000000, 0.565814470000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.808276310000000, 0.421337210000000, 0.565814470000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.308276310000000, 0.921337210000000, 0.565814470000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.808276310000000, 0.921337210000000, 0.565814470000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.143498845000000, 0.429791270000000, 0.722225650000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.643498845000000, 0.429791270000000, 0.722225650000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.143498845000000, 0.929791270000000, 0.722225650000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.643498845000000, 0.929791270000000, 0.722225650000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.391967670000000, 0.110889460000000, 0.817177880000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.891967670000000, 0.110889460000000, 0.817177880000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.391967670000000, 0.610889460000000, 0.817177880000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.891967670000000, 0.610889460000000, 0.817177880000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.065010490000000, 0.011025370000000, -0.020589440000000 ] - [ -0.062604900000000, 1.097419680000000, -0.052980570000000 ] - [ 0.039112220000000, -0.038259190000000, 1.029029530000000 ]- # 2 (Li) - [ 1.140640080000000, 0.090420990000000, -0.029697640000000 ] - [ 0.089864390000000, 0.961885390000000, 0.043043660000000 ] - [ -0.073128860000000, 0.051926710000000, 0.997385320000000 ]- # 3 (Li) - [ 1.140640080000000, -0.090420990000000, -0.029697640000000 ] - [ -0.089864390000000, 0.961885390000000, -0.043043660000000 ] - [ -0.073128860000000, -0.051926710000000, 0.997385320000000 ]- # 4 (Li) - [ 1.065010490000000, -0.011025370000000, -0.020589440000000 ] - [ 0.062604900000000, 1.097419680000000, 0.052980570000000 ] - [ 0.039112220000000, 0.038259190000000, 1.029029530000000 ]- # 5 (Al) - [ 2.537658200000000, 0.225619970000000, -0.216161380000000 ] - [ -0.160558660000000, 2.718937680000000, 0.046068650000000 ] - [ 0.082975730000000, -0.128995860000000, 2.582561300000000 ]- # 6 (Al) - [ 2.479924150000000, 0.044425660000000, 0.291314570000000 ] - [ -0.160400870000000, 2.730307940000000, -0.003900000000000 ] - [ -0.030416230000000, -0.221828600000000, 2.786931520000000 ]- # 7 (Al) - [ 2.479924150000000, -0.044425660000000, 0.291314570000000 ] - [ 0.160400870000000, 2.730307940000000, 0.003900000000000 ] - [ -0.030416230000000, 0.221828600000000, 2.786931520000000 ]- # 8 (Al) - [ 2.537658200000000, -0.225619970000000, -0.216161380000000 ] - [ 0.160558660000000, 2.718937680000000, -0.046068650000000 ] - [ 0.082975730000000, 0.128995860000000, 2.582561300000000 ]- # 9 (Si) - [ 2.981217860000000, 0.182330960000000, -0.169157570000000 ] - [ -0.165617770000000, 3.039468590000000, 0.043362090000000 ] - [ 0.092779700000000, -0.062529910000000, 2.972281060000000 ]- # 10 (Si) - [ 3.149365340000000, -0.173467750000000, 0.232605690000000 ] - [ 0.017106930000000, 2.906476580000000, -0.129216600000000 ] - [ -0.022052110000000, 0.118830420000000, 3.069424420000000 ]- # 11 (Si) - [ 2.981217860000000, -0.182330960000000, -0.169157570000000 ] - [ 0.165617770000000, 3.039468590000000, -0.043362090000000 ] - [ 0.092779700000000, 0.062529910000000, 2.972281060000000 ]- # 12 (Si) - [ 3.149365340000000, 0.173467750000000, 0.232605690000000 ] - [ -0.017106930000000, 2.906476580000000, 0.129216600000000 ] - [ -0.022052110000000, -0.118830420000000, 3.069424420000001 ]- # 13 (O) - [ -1.336192450000000, 0.440398080000000, 0.072061450000000 ] - [ 0.474391580000000, -2.116550890000000, -0.136228810000000 ] - [ 0.061104290000000, -0.171898450000000, -1.517763020000000 ]- # 14 (O) - [ -1.557355210000000, 0.249060760000000, 0.073713680000000 ] - [ 0.182820880000000, -2.177836220000000, -0.320668120000000 ] - [ 0.078488930000000, -0.341336310000000, -1.328132550000000 ]- # 15 (O) - [ -2.139000100000000, 0.089336580000000, -0.775228700000000 ] - [ 0.072865920000000, -1.189682270000000, -0.011168140000000 ] - [ -0.661534450000000, -0.001954960000000, -1.856627440000000 ]- # 16 (O) - [ -1.650932330000000, -0.419831730000000, 0.296757200000000 ] - [ -0.396303860000000, -2.002500850000000, 0.281116320000000 ] - [ 0.277238760000000, 0.285863820000000, -1.357879480000000 ]- # 17 (O) - [ -2.417421300000000, -0.139456170000000, 0.099518890000000 ] - [ -0.150161440000000, -1.372150330000000, -0.038305200000000 ] - [ -0.056648380000000, -0.057746550000000, -1.235167170000000 ]- # 18 (O) - [ -1.492343190000000, -0.099211000000000, -0.044911140000000 ] - [ -0.037648540000000, -1.225605090000000, 0.215218860000000 ] - [ 0.016573650000000, 0.286962440000000, -2.280035020000000 ]- # 19 (O) - [ -1.483971110000000, -0.350255000000000, 0.342395520000000 ] - [ -0.338585210000000, -2.002129450000000, 0.271525480000000 ] - [ 0.368757730000000, 0.252600320000000, -1.500759090000000 ]- # 20 (O) - [ -1.336192450000000, -0.440398080000000, 0.072061450000000 ] - [ -0.474391580000000, -2.116550890000000, 0.136228810000000 ] - [ 0.061104290000000, 0.171898450000000, -1.517763020000001 ]- # 21 (O) - [ -1.483971110000000, 0.350255000000000, 0.342395520000000 ] - [ 0.338585210000000, -2.002129450000000, -0.271525480000000 ] - [ 0.368757730000000, -0.252600320000000, -1.500759090000001 ]- # 22 (O) - [ -1.276600420000000, -0.080701780000000, -0.152621110000000 ] - [ -0.000151280000000, -1.368040770000000, 0.159716340000000 ] - [ -0.173250980000000, 0.244253920000000, -2.361249380000000 ]- # 23 (O) - [ -2.139000100000000, -0.089336580000000, -0.775228700000000 ] - [ -0.072865920000000, -1.189682270000000, 0.011168140000000 ] - [ -0.661534450000000, 0.001954960000000, -1.856627440000000 ]- # 24 (O) - [ -1.276600420000000, 0.080701780000000, -0.152621110000000 ] - [ 0.000151280000000, -1.368040770000000, -0.159716340000000 ] - [ -0.173250980000000, -0.244253920000000, -2.361249380000000 ]- # 25 (O) - [ -2.417421300000000, 0.139456170000000, 0.099518890000000 ] - [ 0.150161440000000, -1.372150330000000, 0.038305200000000 ] - [ -0.056648380000000, 0.057746550000000, -1.235167170000000 ]- # 26 (O) - [ -1.650932330000000, 0.419831730000000, 0.296757200000000 ] - [ 0.396303860000000, -2.002500850000000, -0.281116320000000 ] - [ 0.277238760000000, -0.285863820000000, -1.357879480000000 ]- # 27 (O) - [ -1.557355210000000, -0.249060760000000, 0.073713680000000 ] - [ -0.182820880000000, -2.177836220000000, 0.320668120000000 ] - [ 0.078488930000000, 0.341336310000000, -1.328132550000000 ]- # 28 (O) - [ -1.492343190000000, 0.099211000000000, -0.044911140000000 ] - [ 0.037648540000000, -1.225605090000000, -0.215218860000000 ] - [ 0.016573650000000, -0.286962440000000, -2.280035020000000 ]dielectric_constant: - [ 2.576004990000000, 0.000000000000000, 0.005930970000000 ] - [ 0.000000000000000, 2.611124560000000, 0.000000000000000 ] - [ 0.005933220000000, 0.000000000000000, 2.596202190000000 ]displacements:- atom: 1 displacement: [ 0.0099999835297477, 0.0000000000000000, -0.0000181495116960 ] forces: - [ -0.0419877900000000, 0.0027033400000000, 0.0054086900000000 ] - 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