# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71003f87-d610-4b99-b25d-8f93a0242d54/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 Li2TiO3 / C2/c (15) / materials id 36864](https://mdr.nims.go.jp/datasets/e7e7fc72-1560-44ad-82f7-936d70b29153) ## 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/c" number: 15 Hall_symbol: "-C 2yc"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: - [ 2.564114520000000, -4.278955175000000, 0.004787360000000 ] # a - [ 2.564114520000000, 4.278955175000000, 0.004787360000000 ] # b - [ -1.870569260000000, 0.000000000000000, 4.655964670000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.919036490000000, 0.080963510000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.243830780000000, 0.756169220000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.080963510000000, 0.919036490000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.756169220000000, 0.243830780000000, 0.250000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.201476350000000, 0.350342350000000, 0.489405480000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.798523650000000, 0.649657650000000, 0.510594520000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.649657650000000, 0.798523650000000, 0.010594520000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.350342350000000, 0.201476350000000, 0.989405480000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Ti # 11 coordinates: [ 0.589342130000000, 0.410657870000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.410657870000000, 0.589342130000000, 0.250000000000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.194852930356801, -0.116850955326962, 0.078283648519685 ] # a* - [ 0.194852930356801, 0.116850955326962, 0.078283648519685 ] # b* - [ -0.000400703695491, 0.000000000000000, 0.214617276291498 ] # c*unit_cell: lattice: - [ 5.128229040000000, 0.000000000000000, 0.009574720000000 ] # a - [ 0.000000000000000, 8.557910350000000, 0.000000000000000 ] # b - [ -1.870569260000000, 0.000000000000000, 4.655964670000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.080963510000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.756169220000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.919036490000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.243830780000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.580963510000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.256169220000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.419036490000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.743830780000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.775909350000000, 0.574433000000000, 0.489405480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.224090650000000, 0.425567000000000, 0.510594520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.224090650000000, 0.574433000000000, 0.010594520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.775909350000000, 0.425567000000000, 0.989405480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.275909350000000, 0.074433000000000, 0.489405480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.724090650000000, 0.925567000000000, 0.510594520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.724090650000000, 0.074433000000000, 0.010594520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.275909350000000, 0.925567000000000, 0.989405480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: Ti # 21 coordinates: [ 0.000000000000000, 0.410657870000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.000000000000000, 0.589342130000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.500000000000000, 0.910657870000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 24 coordinates: [ 0.500000000000000, 0.089342130000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 22supercell: lattice: - [ 10.256458080000000, 0.000000000000000, 0.019149440000000 ] # a - [ 0.000000000000000, 8.557910350000000, 0.000000000000000 ] # b - [ -3.741138520000000, 0.000000000000000, 9.311929340000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.080963510000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.080963510000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.080963510000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.080963510000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.756169220000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.756169220000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.756169220000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.756169220000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.919036490000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.919036490000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.919036490000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.919036490000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.243830780000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.243830780000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.243830780000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.243830780000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.580963510000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.580963510000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.580963510000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.580963510000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.256169220000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.256169220000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.256169220000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.256169220000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.419036490000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.419036490000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.419036490000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.419036490000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.743830780000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.743830780000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.743830780000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.743830780000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.387954675000000, 0.574433000000000, 0.244702740000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.887954675000000, 0.574433000000000, 0.244702740000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.387954675000000, 0.574433000000000, 0.744702740000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.887954675000000, 0.574433000000000, 0.744702740000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.112045325000000, 0.425567000000000, 0.255297260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.612045325000000, 0.425567000000000, 0.255297260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.112045325000000, 0.425567000000000, 0.755297260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.612045325000000, 0.425567000000000, 0.755297260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.112045325000000, 0.574433000000000, 0.005297260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.612045325000000, 0.574433000000000, 0.005297260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.112045325000000, 0.574433000000000, 0.505297260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.612045325000000, 0.574433000000000, 0.505297260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.125000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.625000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.125000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.625000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.387954675000000, 0.425567000000000, 0.494702740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.887954675000000, 0.425567000000000, 0.494702740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.387954675000000, 0.425567000000000, 0.994702740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.887954675000000, 0.425567000000000, 0.994702740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.375000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.875000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.137954675000000, 0.074433000000000, 0.244702740000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.637954675000000, 0.074433000000000, 0.244702740000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.137954675000000, 0.074433000000000, 0.744702740000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.637954675000000, 0.074433000000000, 0.744702740000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.362045325000000, 0.925567000000000, 0.255297260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.862045325000000, 0.925567000000000, 0.255297260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.362045325000000, 0.925567000000000, 0.755297260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.862045325000000, 0.925567000000000, 0.755297260000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.362045325000000, 0.074433000000000, 0.005297260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.862045325000000, 0.074433000000000, 0.005297260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.362045325000000, 0.074433000000000, 0.505297260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.862045325000000, 0.074433000000000, 0.505297260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.375000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.875000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.375000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.875000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 73 coordinates: [ 0.137954675000000, 0.925567000000000, 0.494702740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.637954675000000, 0.925567000000000, 0.494702740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.137954675000000, 0.925567000000000, 0.994702740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.637954675000000, 0.925567000000000, 0.994702740000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.125000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: Ti # 81 coordinates: [ 0.000000000000000, 0.410657870000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 82 coordinates: [ 0.500000000000000, 0.410657870000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 83 coordinates: [ 0.000000000000000, 0.410657870000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 84 coordinates: [ 0.500000000000000, 0.410657870000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 85 coordinates: [ 0.000000000000000, 0.589342130000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 86 coordinates: [ 0.500000000000000, 0.589342130000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 87 coordinates: [ 0.000000000000000, 0.589342130000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 88 coordinates: [ 0.500000000000000, 0.589342130000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 89 coordinates: [ 0.250000000000000, 0.910657870000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 90 coordinates: [ 0.750000000000000, 0.910657870000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 91 coordinates: [ 0.250000000000000, 0.910657870000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 92 coordinates: [ 0.750000000000000, 0.910657870000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 93 coordinates: [ 0.250000000000000, 0.089342130000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 94 coordinates: [ 0.750000000000000, 0.089342130000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 95 coordinates: [ 0.250000000000000, 0.089342130000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 96 coordinates: [ 0.750000000000000, 0.089342130000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 1.378454580000000, 0.000000000000000, 0.059897830000000 ] - [ -0.000000000000000, 0.842417800000000, -0.000000000000000 ] - [ -0.039142770000000, -0.000000000000000, 0.942693410000000 ]- # 2 (Li) - [ 1.039310460000000, -0.000000000000000, -0.024565320000000 ] - [ 0.000000000000000, 1.220886570000000, 0.000000000000000 ] - [ 0.011735520000000, 0.000000000000000, 0.963083110000000 ]- # 3 (Li) - [ 1.378454580000000, 0.000000000000000, 0.059897830000000 ] - [ -0.000000000000000, 0.842417800000000, -0.000000000000000 ] - [ -0.039142770000000, -0.000000000000000, 0.942693410000000 ]- # 4 (Li) - [ 1.039310460000000, -0.000000000000000, -0.024565320000000 ] - [ 0.000000000000000, 1.220886570000000, 0.000000000000000 ] - [ 0.011735520000000, 0.000000000000000, 0.963083110000000 ]- # 5 (O) - [ -2.296058350000000, 0.028190290000000, 0.537977810000000 ] - [ -0.002255300000000, -2.280480800000000, 0.859848910000000 ] - [ 0.535781530000000, 0.894175370000000, -3.005314160000000 ]- # 6 (O) - [ -2.296058350000000, 0.028190290000000, 0.537977810000000 ] - [ -0.002255300000000, -2.280480800000000, 0.859848910000000 ] - [ 0.535781530000000, 0.894175370000000, -3.005314160000000 ]- # 7 (O) - [ -2.296058350000000, -0.028190290000000, 0.537977810000000 ] - [ 0.002255300000000, -2.280480800000000, -0.859848910000000 ] - [ 0.535781530000000, -0.894175370000000, -3.005314160000000 ]- # 8 (O) - [ -2.057937820000000, -1.179588670000000, -0.941144370000000 ] - [ -1.135893930000000, -3.507512470000000, -1.620292300000000 ] - [ -0.962011870000000, -1.570539120000000, -2.976070000000000 ]- # 9 (O) - [ -2.296058350000000, -0.028190290000000, 0.537977810000000 ] - [ 0.002255300000000, -2.280480800000000, -0.859848910000000 ] - [ 0.535781530000000, -0.894175370000000, -3.005314160000000 ]- # 10 (O) - [ -2.057937820000000, 1.179588670000000, -0.941144370000000 ] - [ 1.135893930000000, -3.507512470000000, 1.620292300000000 ] - [ -0.962011870000000, 1.570539120000000, -2.976070000000000 ]- # 11 (Ti) - [ 4.232289480000000, -0.000000000000000, -0.170143750000000 ] - [ 0.000000000000000, 6.005169700000000, 0.000000000000000 ] - [ -0.082143940000000, -0.000000000000000, 7.080921800000000 ]- # 12 (Ti) - [ 4.232289480000000, -0.000000000000000, -0.170143750000000 ] - [ 0.000000000000000, 6.005169700000000, 0.000000000000000 ] - [ -0.082143940000000, -0.000000000000000, 7.080921800000000 ]dielectric_constant: - [ 4.607264290000000, 0.000000000000000, -0.091902410000000 ] - [ 0.000000000000000, 5.487963390000000, 0.000000000000000 ] - 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