# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/642483bd-6f4f-454a-9995-7bfcdf0b1ae3/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 Cs2Al2Sb2O7 / P-3m1 (164) / materials id 557359](https://mdr.nims.go.jp/datasets/86c238e0-46bf-4594-aa9d-97de920833ca) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.723402580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.861701290000000, 4.956612040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.867657110000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.096338680000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.903661320000000 ] mass: 132.905452 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.693541640000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.306458360000000 ] mass: 26.981539 - symbol: Sb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.646287860000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.353712140000000 ] mass: 121.760000 - symbol: O # 7 coordinates: [ 0.832749820000000, 0.167250180000000, 0.232396420000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.167250180000000, 0.334500360000000, 0.767603580000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.832749820000000, 0.665499640000000, 0.232396420000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.167250180000000, 0.832749820000000, 0.767603580000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.665499640000000, 0.832749820000000, 0.767603580000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.334500360000000, 0.167250180000000, 0.232396420000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.174721240734388, 0.100875355175064, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.201750710350129, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112769358083581 ] # c*unit_cell: lattice: - [ 5.723402580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.861701290000000, 4.956612040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.867657110000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.096338680000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.903661320000000 ] mass: 132.905452 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.693541640000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.306458360000000 ] mass: 26.981539 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.646287860000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.353712140000000 ] mass: 121.760000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.832749820000000, 0.167250180000000, 0.232396420000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.167250180000000, 0.334500360000000, 0.767603580000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.832749820000000, 0.665499640000000, 0.232396420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.167250180000000, 0.832749820000000, 0.767603580000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.665499640000000, 0.832749820000000, 0.767603580000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.334500360000000, 0.167250180000000, 0.232396420000000 ] mass: 15.999400 reduced_to: 13supercell: lattice: - [ 11.446805160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.723402580000000, 9.913224080000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.735314219999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.048169340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.048169340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.048169340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.048169340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.548169340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.548169340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.548169340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.548169340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.451830660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.451830660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.451830660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.451830660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.951830660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.951830660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.951830660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.951830660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.346770820000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.346770820000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.346770820000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.346770820000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846770820000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.846770820000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.846770820000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.846770820000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153229180000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.153229180000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.153229180000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.153229180000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653229180000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.653229180000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.653229180000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.653229180000000 ] mass: 26.981539 reduced_to: 25 - symbol: Sb # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.323143930000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.323143930000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.323143930000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.323143930000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.823143930000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.823143930000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.823143930000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.823143930000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.176856070000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.176856070000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.176856070000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.176856070000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.676856070000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.676856070000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.676856070000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.676856070000000 ] mass: 121.760000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.416374910000000, 0.083625090000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.916374910000000, 0.083625090000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.416374910000000, 0.583625090000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.916374910000000, 0.583625090000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.416374910000000, 0.083625090000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.916374910000000, 0.083625090000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.416374910000000, 0.583625090000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.916374910000000, 0.583625090000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.083625090000000, 0.167250180000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.583625090000000, 0.167250180000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.083625090000000, 0.667250180000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.583625090000000, 0.667250180000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.083625090000000, 0.167250180000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.583625090000000, 0.167250180000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.083625090000000, 0.667250180000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.583625090000000, 0.667250180000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.416374910000000, 0.332749820000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.916374910000000, 0.332749820000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.416374910000000, 0.832749820000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.916374910000000, 0.832749820000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.416374910000000, 0.332749820000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.916374910000000, 0.332749820000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.416374910000000, 0.832749820000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.916374910000000, 0.832749820000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.083625090000000, 0.416374910000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.583625090000000, 0.416374910000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.083625090000000, 0.916374910000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.583625090000000, 0.916374910000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.083625090000000, 0.416374910000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.583625090000000, 0.416374910000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.083625090000000, 0.916374910000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.583625090000000, 0.916374910000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.332749820000000, 0.416374910000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.832749820000000, 0.416374910000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.332749820000000, 0.916374910000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.832749820000000, 0.916374910000000, 0.383801790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.332749820000000, 0.416374910000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.832749820000000, 0.416374910000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.332749820000000, 0.916374910000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.832749820000000, 0.916374910000000, 0.883801790000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.167250180000000, 0.083625090000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.667250180000000, 0.083625090000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.167250180000000, 0.583625090000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.667250180000000, 0.583625090000000, 0.116198210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.167250180000000, 0.083625090000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.667250180000000, 0.083625090000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.167250180000000, 0.583625090000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.667250180000000, 0.583625090000000, 0.616198210000000 ] mass: 15.999400 reduced_to: 97born_effective_charge:- # 1 (Cs) - [ 1.342446090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.342446090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.441186320000000 ]- # 2 (Cs) - [ 1.342446090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.342446090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.441186320000000 ]- # 3 (Al) - [ 3.091016630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.091016630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.941958390000000 ]- # 4 (Al) - [ 3.091016630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.091016630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.941958390000000 ]- # 5 (Sb) - [ 2.632313820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.632313820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.022311820000000 ]- # 6 (Sb) - [ 2.632313820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.632313820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.022311820000000 ]- # 7 (O) - [ -2.459530360000000, 0.676566100000000, 0.372055670000000 ] - [ 0.676566100000000, -1.678299120000000, -0.214806440000000 ] - [ 0.139085130000000, -0.080300840000000, -1.446908160000000 ]- # 8 (O) - [ -1.287683500060637, -0.000000001280092, -0.000000000701904 ] - [ 0.000000001350110, -2.850145979939362, 0.429612881215733 ] - [ 0.000000002250054, 0.160601676102793, -1.446908160000000 ]- # 9 (O) - [ -1.287683500060637, -0.000000001280092, -0.000000000701904 ] - [ 0.000000001350110, -2.850145979939362, 0.429612881215733 ] - [ 0.000000002250054, 0.160601676102793, -1.446908160000000 ]- # 10 (O) - [ -2.459530360000000, 0.676566100000000, 0.372055670000000 ] - [ 0.676566100000000, -1.678299120000000, -0.214806440000000 ] - [ 0.139085130000000, -0.080300840000000, -1.446908160000000 ]- # 11 (O) - [ -1.718064630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.718064630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.129464130000000 ]- # 12 (O) - [ -2.459530359939363, -0.676566102665211, -0.372055669298096 ] - [ -0.676566097404807, -1.678299120060637, -0.214806441215733 ] - [ -0.139085132250054, -0.080300836102793, -1.446908160000000 ]- # 13 (O) - [ -2.459530359939363, -0.676566102665211, -0.372055669298096 ] - [ -0.676566097404807, -1.678299120060637, -0.214806441215733 ] - [ -0.139085132250054, -0.080300836102793, -1.446908160000000 ]dielectric_constant: - [ 3.381628700000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.381628710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.053355140000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0290692500000000, 0.0000607800000000, -0.0016803100000000 ] - 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