# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a647ee64-73c0-4610-a7f0-1d0da86725f1/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 LiCuCO3 / Cmme (67) / materials id 753425](https://mdr.nims.go.jp/datasets/268d8979-a59a-4a87-89c8-d41f8f070dad) ## 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: "Cmme" number: 67 Hall_symbol: "-C 2b 2"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.578911960000000, -2.941222405000000, 0.000000000000000 ] # a - [ 2.578911960000000, 2.941222405000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.809499799999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.366963870000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.633036130000000 ] mass: 6.941000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: C # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.279997120000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.720002880000000 ] mass: 12.010700 - symbol: O # 7 coordinates: [ 0.971562880000000, 0.471562880000000, 0.207884160000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.422901400000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.528437120000000, 0.028437120000000, 0.207884160000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.028437120000000, 0.528437120000000, 0.792115840000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.577098600000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.471562880000000, 0.971562880000000, 0.792115840000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.193880212956165, -0.169997345032464, 0.000000000000000 ] # a* - [ 0.193880212956165, 0.169997345032464, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.113513822884700 ] # c*unit_cell: lattice: - [ 5.157823920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.882444810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.809499799999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.250000000000000, 0.366963870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.750000000000000, 0.633036130000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.366963870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.250000000000000, 0.633036130000000 ] mass: 6.941000 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: C # 9 coordinates: [ 0.500000000000000, 0.750000000000000, 0.279997120000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.720002880000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.279997120000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.000000000000000, 0.750000000000000, 0.720002880000000 ] mass: 12.010700 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.721562880000000, 0.750000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.422901400000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.278437120000000, 0.750000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.278437120000000, 0.250000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.250000000000000, 0.577098600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.721562880000000, 0.250000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.221562880000000, 0.250000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.250000000000000, 0.422901400000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.778437120000000, 0.250000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.778437120000000, 0.750000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.577098600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.221562880000000, 0.750000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.315647840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.764889620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.809499799999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.125000000000000, 0.366963870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.125000000000000, 0.366963870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.625000000000000, 0.366963870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.625000000000000, 0.366963870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.375000000000000, 0.633036130000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.375000000000000, 0.633036130000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.875000000000000, 0.633036130000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.875000000000000, 0.633036130000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.375000000000000, 0.366963870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.375000000000000, 0.366963870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.875000000000000, 0.366963870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.875000000000000, 0.366963870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.125000000000000, 0.633036130000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.125000000000000, 0.633036130000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.625000000000000, 0.633036130000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.625000000000000, 0.633036130000000 ] mass: 6.941000 reduced_to: 5 - symbol: Cu # 17 coordinates: [ 0.375000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.875000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.375000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.875000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.375000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.875000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.375000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.875000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.125000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 26 coordinates: [ 0.625000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 27 coordinates: [ 0.125000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 28 coordinates: [ 0.625000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 29 coordinates: [ 0.125000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 30 coordinates: [ 0.625000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 31 coordinates: [ 0.125000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 32 coordinates: [ 0.625000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: C # 33 coordinates: [ 0.250000000000000, 0.375000000000000, 0.279997120000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.750000000000000, 0.375000000000000, 0.279997120000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 35 coordinates: [ 0.250000000000000, 0.875000000000000, 0.279997120000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 36 coordinates: [ 0.750000000000000, 0.875000000000000, 0.279997120000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 37 coordinates: [ 0.250000000000000, 0.125000000000000, 0.720002880000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.750000000000000, 0.125000000000000, 0.720002880000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.250000000000000, 0.625000000000000, 0.720002880000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.750000000000000, 0.625000000000000, 0.720002880000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.000000000000000, 0.125000000000000, 0.279997120000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 42 coordinates: [ 0.500000000000000, 0.125000000000000, 0.279997120000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 43 coordinates: [ 0.000000000000000, 0.625000000000000, 0.279997120000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 44 coordinates: [ 0.500000000000000, 0.625000000000000, 0.279997120000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 45 coordinates: [ 0.000000000000000, 0.375000000000000, 0.720002880000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 46 coordinates: [ 0.500000000000000, 0.375000000000000, 0.720002880000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 47 coordinates: [ 0.000000000000000, 0.875000000000000, 0.720002880000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 48 coordinates: [ 0.500000000000000, 0.875000000000000, 0.720002880000000 ] mass: 12.010700 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.360781440000000, 0.375000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.860781440000000, 0.375000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.360781440000000, 0.875000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.860781440000000, 0.875000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.375000000000000, 0.422901400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.375000000000000, 0.422901400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.875000000000000, 0.422901400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.875000000000000, 0.422901400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.139218560000000, 0.375000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.639218560000000, 0.375000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.139218560000000, 0.875000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.639218560000000, 0.875000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.139218560000000, 0.125000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.639218560000000, 0.125000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.139218560000000, 0.625000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.639218560000000, 0.625000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.125000000000000, 0.577098600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.125000000000000, 0.577098600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.625000000000000, 0.577098600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.625000000000000, 0.577098600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.360781440000000, 0.125000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.860781440000000, 0.125000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.360781440000000, 0.625000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.860781440000000, 0.625000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.110781440000000, 0.125000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.610781440000000, 0.125000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.110781440000000, 0.625000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.610781440000000, 0.625000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.125000000000000, 0.422901400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.125000000000000, 0.422901400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.625000000000000, 0.422901400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.625000000000000, 0.422901400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.389218560000000, 0.125000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.889218560000000, 0.125000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.389218560000000, 0.625000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.889218560000000, 0.625000000000000, 0.207884160000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.389218560000000, 0.375000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.889218560000000, 0.375000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.389218560000000, 0.875000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.889218560000000, 0.875000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.375000000000000, 0.577098600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.375000000000000, 0.577098600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.875000000000000, 0.577098600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.875000000000000, 0.577098600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.110781440000000, 0.375000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.610781440000000, 0.375000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.110781440000000, 0.875000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.610781440000000, 0.875000000000000, 0.792115840000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Li) - [ 1.223811670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.976687070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.473583510000000 ]- # 2 (Li) - [ 1.223811670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.976687070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.473583510000000 ]- # 3 (Cu) - [ 1.193006690000000, 0.000000000000000, -0.144423640000000 ] - [ 0.000000000000000, 0.708206040000000, -0.000000000000000 ] - [ -0.157235320000000, -0.000000000000000, 1.109117660000000 ]- # 4 (Cu) - [ 1.193006690000000, 0.000000000000000, 0.144423640000000 ] - [ 0.000000000000000, 0.708206040000000, 0.000000000000000 ] - [ 0.157235320000000, 0.000000000000000, 1.109117660000000 ]- # 5 (C) - [ 3.041803220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.233035550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.479510730000000 ]- # 6 (C) - [ 3.041803220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.233035550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.479510730000000 ]- # 7 (O) - [ -2.190573020000000, -0.000000000000000, 0.244542320000000 ] - [ -0.000000000000000, -0.668820050000000, 0.000000000000000 ] - [ 0.739605030000000, 0.000000000000000, -1.484228850000000 ]- # 8 (O) - [ -1.077475550000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.580288580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.093754200000000 ]- # 9 (O) - [ -2.190573020000000, -0.000000000000000, -0.244542320000000 ] - [ -0.000000000000000, -0.668820050000000, -0.000000000000000 ] - [ -0.739605030000000, -0.000000000000000, -1.484228850000000 ]- # 10 (O) - [ -2.190573020000000, -0.000000000000000, 0.244542320000000 ] - [ -0.000000000000000, -0.668820050000000, 0.000000000000000 ] - [ 0.739605030000000, 0.000000000000000, -1.484228850000000 ]- # 11 (O) - [ -1.077475550000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.580288580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.093754200000000 ]- # 12 (O) - [ -2.190573020000000, -0.000000000000000, -0.244542320000000 ] - [ -0.000000000000000, -0.668820050000000, -0.000000000000000 ] - [ -0.739605030000000, -0.000000000000000, -1.484228850000000 ]dielectric_constant: - [ 4.765055030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.674446730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.591789020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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