# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4663a4aa-75c6-4915-a0e6-a2919606bea8/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 Li3Zn2SbO6 / C2/m (12) / materials id 557328](https://mdr.nims.go.jp/datasets/5b0d4605-0ec7-40ae-acf6-40b94ce6c9ba) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.623289120000000, -4.521420445000000, 0.005070085000000 ] # a - [ 2.623289120000000, 4.521420445000000, 0.005070085000000 ] # b - [ -1.793600320000000, 0.000000000000000, 4.857892250000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.171442100000000, 0.828557900000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.828557900000000, 0.171442100000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Zn # 4 coordinates: [ 0.333559390000000, 0.666440610000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.666440610000000, 0.333559390000000, 0.000000000000000 ] mass: 65.380000 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: O # 7 coordinates: [ 0.921947360000000, 0.605806040000000, 0.762506940000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.762512660000000, 0.762512660000000, 0.230643280000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.078052640000000, 0.394193960000000, 0.237493060000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.605806040000000, 0.921947360000000, 0.762506940000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.237487340000000, 0.237487340000000, 0.769356720000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.394193960000000, 0.078052640000000, 0.237493060000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.190464503952394, -0.110584716922958, 0.070322102191059 ] # a* - [ 0.190464503952394, 0.110584716922958, 0.070322102191059 ] # b* - [ -0.000397567988265, 0.000000000000000, 0.205703805375474 ] # c*unit_cell: lattice: - [ 5.246578240000000, 0.000000000000000, 0.010140170000000 ] # a - [ 0.000000000000000, 9.042840890000001, 0.000000000000000 ] # b - [ -1.793600320000000, 0.000000000000000, 4.857892250000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.328557900000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.671442100000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.828557900000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.171442100000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Zn # 7 coordinates: [ 0.500000000000000, 0.166440610000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.833559390000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.666440610000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.333559390000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.763876700000000, 0.841929340000000, 0.762506940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.762512660000000, 0.000000000000000, 0.230643280000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.236123300000000, 0.158070660000000, 0.237493060000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.763876700000000, 0.158070660000000, 0.762506940000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.237487340000000, 0.000000000000000, 0.769356720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.236123300000000, 0.841929340000000, 0.237493060000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.263876700000000, 0.341929340000000, 0.762506940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.262512660000000, 0.500000000000000, 0.230643280000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.736123300000000, 0.658070660000000, 0.237493060000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.263876700000000, 0.658070660000000, 0.762506940000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.737487340000000, 0.500000000000000, 0.769356720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.736123300000000, 0.341929340000000, 0.237493060000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.493156480000000, 0.000000000000000, 0.020280340000000 ] # a - [ 0.000000000000000, 9.042840890000001, 0.000000000000000 ] # b - [ -3.587200640000000, 0.000000000000000, 9.715784500000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.328557900000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.328557900000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.328557900000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.328557900000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.671442100000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.671442100000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.671442100000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.671442100000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.828557900000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.828557900000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.828557900000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.828557900000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.171442100000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.171442100000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.171442100000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.171442100000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Zn # 25 coordinates: [ 0.250000000000000, 0.166440610000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.750000000000000, 0.166440610000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.250000000000000, 0.166440610000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.750000000000000, 0.166440610000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.250000000000000, 0.833559390000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.750000000000000, 0.833559390000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.250000000000000, 0.833559390000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.750000000000000, 0.833559390000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.666440610000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 34 coordinates: [ 0.500000000000000, 0.666440610000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.666440610000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 36 coordinates: [ 0.500000000000000, 0.666440610000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.333559390000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 38 coordinates: [ 0.500000000000000, 0.333559390000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 39 coordinates: [ 0.000000000000000, 0.333559390000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 40 coordinates: [ 0.500000000000000, 0.333559390000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Sb # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 46 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.381938350000000, 0.841929340000000, 0.381253470000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.881938350000000, 0.841929340000000, 0.381253470000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.381938350000000, 0.841929340000000, 0.881253470000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.881938350000000, 0.841929340000000, 0.881253470000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.381256330000000, 0.000000000000000, 0.115321640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.881256330000000, 0.000000000000000, 0.115321640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.381256330000000, 0.000000000000000, 0.615321640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.881256330000000, 0.000000000000000, 0.615321640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.118061650000000, 0.158070660000000, 0.118746530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.618061650000000, 0.158070660000000, 0.118746530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.118061650000000, 0.158070660000000, 0.618746530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.618061650000000, 0.158070660000000, 0.618746530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.381938350000000, 0.158070660000000, 0.381253470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.881938350000000, 0.158070660000000, 0.381253470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.381938350000000, 0.158070660000000, 0.881253470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.881938350000000, 0.158070660000000, 0.881253470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.118743670000000, 0.000000000000000, 0.384678360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.618743670000000, 0.000000000000000, 0.384678360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.118743670000000, 0.000000000000000, 0.884678360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.618743670000000, 0.000000000000000, 0.884678360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.118061650000000, 0.841929340000000, 0.118746530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.618061650000000, 0.841929340000000, 0.118746530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.118061650000000, 0.841929340000000, 0.618746530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.618061650000000, 0.841929340000000, 0.618746530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.131938350000000, 0.341929340000000, 0.381253470000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.631938350000000, 0.341929340000000, 0.381253470000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.131938350000000, 0.341929340000000, 0.881253470000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.631938350000000, 0.341929340000000, 0.881253470000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.131256330000000, 0.500000000000000, 0.115321640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.631256330000000, 0.500000000000000, 0.115321640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.131256330000000, 0.500000000000000, 0.615321640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.631256330000000, 0.500000000000000, 0.615321640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.368061650000000, 0.658070660000000, 0.118746530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.868061650000000, 0.658070660000000, 0.118746530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.368061650000000, 0.658070660000000, 0.618746530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.868061650000000, 0.658070660000000, 0.618746530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.131938350000000, 0.658070660000000, 0.381253470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.631938350000000, 0.658070660000000, 0.381253470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.131938350000000, 0.658070660000000, 0.881253470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.631938350000000, 0.658070660000000, 0.881253470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.368743670000000, 0.500000000000000, 0.384678360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.868743670000000, 0.500000000000000, 0.384678360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.368743670000000, 0.500000000000000, 0.884678360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.868743670000000, 0.500000000000000, 0.884678360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.368061650000000, 0.341929340000000, 0.118746530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.868061650000000, 0.341929340000000, 0.118746530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.368061650000000, 0.341929340000000, 0.618746530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.868061650000000, 0.341929340000000, 0.618746530000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Li) - [ 1.019021840000000, -0.000000000000000, 0.009077700000000 ] - [ -0.000000000000000, 1.162266940000000, 0.000000000000000 ] - [ 0.004103660000000, 0.000000000000000, 1.458583350000000 ]- # 2 (Li) - [ 1.019021840000000, -0.000000000000000, 0.009077700000000 ] - [ -0.000000000000000, 1.162266940000000, 0.000000000000000 ] - [ 0.004103660000000, 0.000000000000000, 1.458583350000000 ]- # 3 (Li) - [ 1.212615960000000, 0.000000000000000, -0.009090090000000 ] - [ 0.000000000000000, 0.952173080000000, -0.000000000000000 ] - [ 0.005312700000000, 0.000000000000000, 1.455324670000000 ]- # 4 (Zn) - [ 2.471289190000000, 0.000000000000000, 0.009480180000000 ] - [ -0.000000000000000, 2.474815850000000, 0.000000000000000 ] - [ 0.000883270000000, -0.000000000000000, 1.407276530000000 ]- # 5 (Zn) - [ 2.471289190000000, 0.000000000000000, 0.009480180000000 ] - [ -0.000000000000000, 2.474815850000000, 0.000000000000000 ] - [ 0.000883270000000, -0.000000000000000, 1.407276530000000 ]- # 6 (Sb) - [ 4.665348500000000, -0.000000000000000, -0.005455180000000 ] - [ -0.000000000000000, 4.670279580000000, -0.000000000000000 ] - [ 0.022051360000000, -0.000000000000000, 3.149522970000000 ]- # 7 (O) - [ -2.051788730000000, -0.181692710000000, -0.071511120000000 ] - [ -0.163580380000000, -2.254095530000000, -0.136507370000000 ] - [ -0.076364080000000, -0.134139900000000, -1.740658260000000 ]- # 8 (O) - [ -2.325715800000000, -0.000000000000000, 0.131737000000000 ] - [ -0.000000000000000, -1.940118060000000, 0.000000000000000 ] - [ 0.134059190000000, 0.000000000000000, -1.686967180000000 ]- # 9 (O) - [ -2.051788730000000, -0.181692710000000, -0.071511120000000 ] - [ -0.163580380000000, -2.254095530000000, -0.136507370000000 ] - [ -0.076364080000000, -0.134139900000000, -1.740658260000000 ]- # 10 (O) - [ -2.051788730000000, 0.181692710000000, -0.071511120000000 ] - [ 0.163580380000000, -2.254095530000000, 0.136507370000000 ] - [ -0.076364080000000, 0.134139900000000, -1.740658260000000 ]- # 11 (O) - [ -2.325715800000000, -0.000000000000000, 0.131737000000000 ] - [ -0.000000000000000, -1.940118060000000, 0.000000000000000 ] - [ 0.134059190000000, 0.000000000000000, -1.686967180000000 ]- # 12 (O) - [ -2.051788730000000, 0.181692710000000, -0.071511120000000 ] - [ 0.163580380000000, -2.254095530000000, 0.136507370000000 ] - [ -0.076364080000000, 0.134139900000000, -1.740658260000000 ]dielectric_constant: - [ 4.095403860000000, 0.000000000000000, -0.003434380000000 ] - [ 0.000000000000000, 4.115136290000000, 0.000000000000000 ] - 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