# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee2573f4-5d26-44ea-b662-9b7efc4a9b84/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 Li2GeO3 / Cmc2_1 (36) / materials id 15349](https://mdr.nims.go.jp/datasets/b8826b23-4b21-407c-a627-16197d0dee5c) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.801481525000000, -2.727632660000000, 0.000000000000000 ] # a - [ 4.801481525000000, 2.727632660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.844123040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.516212030000000, 0.833771910000000, 0.989610800000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.483787970000000, 0.166228090000000, 0.489610800000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.833771910000000, 0.516212030000000, 0.489610800000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.166228090000000, 0.483787970000000, 0.989610800000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.136560810000000, 0.863439190000000, 0.123362530000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.165235530000000, 0.527394150000000, 0.590906120000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.472605850000000, 0.834764470000000, 0.590906120000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.863439190000000, 0.136560810000000, 0.623362530000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.527394150000000, 0.165235530000000, 0.090906120000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.834764470000000, 0.472605850000000, 0.090906120000000 ] mass: 15.999400 - symbol: Ge # 11 coordinates: [ 0.179732080000000, 0.820267920000000, 0.497503630000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.820267920000000, 0.179732080000000, 0.997503630000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.104134525436917, -0.183309141048340, 0.000000000000000 ] # a* - [ 0.104134525436917, 0.183309141048340, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206435714316621 ] # c*unit_cell: lattice: - [ 9.602963050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.455265320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.844123040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.174991970000000, 0.658779940000000, 0.989610800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.325008030000000, 0.841220060000000, 0.489610800000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.174991970000000, 0.341220060000000, 0.489610800000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.325008030000000, 0.158779940000000, 0.989610800000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.674991970000000, 0.158779940000000, 0.989610800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.825008030000000, 0.341220060000000, 0.489610800000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.674991970000000, 0.841220060000000, 0.489610800000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.825008030000000, 0.658779940000000, 0.989610800000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.863439190000000, 0.123362530000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.346314840000000, 0.181079310000000, 0.590906120000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.153685160000000, 0.681079310000000, 0.590906120000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.136560810000000, 0.623362530000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.346314840000000, 0.818920690000000, 0.090906120000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.153685160000000, 0.318920690000000, 0.090906120000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.363439190000000, 0.123362530000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.846314840000000, 0.681079310000000, 0.590906120000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.653685160000000, 0.181079310000000, 0.590906120000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.636560810000000, 0.623362530000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.846314840000000, 0.318920690000000, 0.090906120000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.653685160000000, 0.818920690000000, 0.090906120000000 ] mass: 15.999400 reduced_to: 14 - symbol: Ge # 21 coordinates: [ 0.000000000000000, 0.820267920000000, 0.497503630000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.000000000000000, 0.179732080000000, 0.997503630000000 ] mass: 72.640000 reduced_to: 22 - symbol: Ge # 23 coordinates: [ 0.500000000000000, 0.320267920000000, 0.497503630000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 24 coordinates: [ 0.500000000000000, 0.679732080000000, 0.997503630000000 ] mass: 72.640000 reduced_to: 22supercell: lattice: - [ 9.602963050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.910530639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.688246080000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.174991970000000, 0.329389970000000, 0.494805400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.174991970000000, 0.829389970000000, 0.494805400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.174991970000000, 0.329389970000000, 0.994805400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.174991970000000, 0.829389970000000, 0.994805400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.325008030000000, 0.420610030000000, 0.244805400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.325008030000000, 0.920610030000000, 0.244805400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.325008030000000, 0.420610030000000, 0.744805400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.325008030000000, 0.920610030000000, 0.744805400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.174991970000000, 0.170610030000000, 0.244805400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.174991970000000, 0.670610030000000, 0.244805400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.174991970000000, 0.170610030000000, 0.744805400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.174991970000000, 0.670610030000000, 0.744805400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.325008030000000, 0.079389970000000, 0.494805400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.325008030000000, 0.579389970000000, 0.494805400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.325008030000000, 0.079389970000000, 0.994805400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.325008030000000, 0.579389970000000, 0.994805400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.674991970000000, 0.079389970000000, 0.494805400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.674991970000000, 0.579389970000000, 0.494805400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.674991970000000, 0.079389970000000, 0.994805400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.674991970000000, 0.579389970000000, 0.994805400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.825008030000000, 0.170610030000000, 0.244805400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.825008030000000, 0.670610030000000, 0.244805400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.825008030000000, 0.170610030000000, 0.744805400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.825008030000000, 0.670610030000000, 0.744805400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.674991970000000, 0.420610030000000, 0.244805400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.674991970000000, 0.920610030000000, 0.244805400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.674991970000000, 0.420610030000000, 0.744805400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.674991970000000, 0.920610030000000, 0.744805400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.825008030000000, 0.329389970000000, 0.494805400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.825008030000000, 0.829389970000000, 0.494805400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.825008030000000, 0.329389970000000, 0.994805400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.825008030000000, 0.829389970000000, 0.994805400000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.431719595000000, 0.061681265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.931719595000000, 0.061681265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.431719595000000, 0.561681265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.931719595000000, 0.561681265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.346314840000000, 0.090539655000000, 0.295453060000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.346314840000000, 0.590539655000000, 0.295453060000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.346314840000000, 0.090539655000000, 0.795453060000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.346314840000000, 0.590539655000000, 0.795453060000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.153685160000000, 0.340539655000000, 0.295453060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.153685160000000, 0.840539655000000, 0.295453060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.153685160000000, 0.340539655000000, 0.795453060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.153685160000000, 0.840539655000000, 0.795453060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.068280405000000, 0.311681265000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.568280405000000, 0.311681265000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.068280405000000, 0.811681265000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.568280405000000, 0.811681265000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.346314840000000, 0.409460345000000, 0.045453060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.346314840000000, 0.909460345000000, 0.045453060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.346314840000000, 0.409460345000000, 0.545453060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.346314840000000, 0.909460345000000, 0.545453060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.153685160000000, 0.159460345000000, 0.045453060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.153685160000000, 0.659460345000000, 0.045453060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.153685160000000, 0.159460345000000, 0.545453060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.153685160000000, 0.659460345000000, 0.545453060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.500000000000000, 0.181719595000000, 0.061681265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.681719595000000, 0.061681265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.181719595000000, 0.561681265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.681719595000000, 0.561681265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.846314840000000, 0.340539655000000, 0.295453060000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.846314840000000, 0.840539655000000, 0.295453060000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.846314840000000, 0.340539655000000, 0.795453060000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.846314840000000, 0.840539655000000, 0.795453060000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.653685160000000, 0.090539655000000, 0.295453060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.653685160000000, 0.590539655000000, 0.295453060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.653685160000000, 0.090539655000000, 0.795453060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.653685160000000, 0.590539655000000, 0.795453060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.500000000000000, 0.318280405000000, 0.311681265000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.818280405000000, 0.311681265000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.318280405000000, 0.811681265000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.818280405000000, 0.811681265000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 73 coordinates: [ 0.846314840000000, 0.159460345000000, 0.045453060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.846314840000000, 0.659460345000000, 0.045453060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.846314840000000, 0.159460345000000, 0.545453060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.846314840000000, 0.659460345000000, 0.545453060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.653685160000000, 0.409460345000000, 0.045453060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.653685160000000, 0.909460345000000, 0.045453060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.653685160000000, 0.409460345000000, 0.545453060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.653685160000000, 0.909460345000000, 0.545453060000000 ] mass: 15.999400 reduced_to: 53 - symbol: Ge # 81 coordinates: [ 0.000000000000000, 0.410133960000000, 0.248751815000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.000000000000000, 0.910133960000000, 0.248751815000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.000000000000000, 0.410133960000000, 0.748751815000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.000000000000000, 0.910133960000000, 0.748751815000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 85 coordinates: [ 0.000000000000000, 0.089866040000000, 0.498751815000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 86 coordinates: [ 0.000000000000000, 0.589866040000000, 0.498751815000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 87 coordinates: [ 0.000000000000000, 0.089866040000000, 0.998751815000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 88 coordinates: [ 0.000000000000000, 0.589866040000000, 0.998751815000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 89 coordinates: [ 0.500000000000000, 0.160133960000000, 0.248751815000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 90 coordinates: [ 0.500000000000000, 0.660133960000000, 0.248751815000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 91 coordinates: [ 0.500000000000000, 0.160133960000000, 0.748751815000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 92 coordinates: [ 0.500000000000000, 0.660133960000000, 0.748751815000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 93 coordinates: [ 0.500000000000000, 0.339866040000000, 0.498751815000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 94 coordinates: [ 0.500000000000000, 0.839866040000000, 0.498751815000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 95 coordinates: [ 0.500000000000000, 0.339866040000000, 0.998751815000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 96 coordinates: [ 0.500000000000000, 0.839866040000000, 0.998751815000000 ] mass: 72.640000 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 1.066969320000000, 0.134329980000000, 0.064435190000000 ] - [ -0.088418110000000, 1.023694490000000, -0.055862350000000 ] - [ -0.045101560000000, 0.035645610000000, 1.023501700000000 ]- # 2 (Li) - [ 1.066969320000000, 0.134329980000000, -0.064435190000000 ] - [ -0.088418110000000, 1.023694490000000, 0.055862350000000 ] - [ 0.045101560000000, -0.035645610000000, 1.023501700000000 ]- # 3 (Li) - [ 1.066969320000000, -0.134329980000000, 0.064435190000000 ] - [ 0.088418110000000, 1.023694490000000, 0.055862350000000 ] - [ -0.045101560000000, -0.035645610000000, 1.023501700000000 ]- # 4 (Li) - [ 1.066969320000000, -0.134329980000000, -0.064435190000000 ] - [ 0.088418110000000, 1.023694490000000, -0.055862350000000 ] - [ 0.045101560000000, 0.035645610000000, 1.023501700000000 ]- # 5 (O) - [ -1.164146440000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.906942510000000, 0.499497840000000 ] - [ -0.000000000000000, 0.560812130000000, -2.406075440000000 ]- # 6 (O) - [ -1.849467300000000, -0.155342810000000, 0.108987960000000 ] - [ -0.314977120000000, -1.571515150000000, 0.116798800000000 ] - [ 0.072522780000000, 0.015565610000000, -1.493291750000000 ]- # 7 (O) - [ -1.849467300000000, 0.155342810000000, -0.108987960000000 ] - [ 0.314977120000000, -1.571515150000000, 0.116798800000000 ] - [ -0.072522780000000, 0.015565610000000, -1.493291750000000 ]- # 8 (O) - [ -1.164146440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.906942510000000, -0.499497840000000 ] - [ 0.000000000000000, -0.560812130000000, -2.406075440000000 ]- # 9 (O) - [ -1.849467300000000, 0.155342810000000, 0.108987960000000 ] - [ 0.314977120000000, -1.571515150000000, -0.116798800000000 ] - [ 0.072522780000000, -0.015565610000000, -1.493291750000000 ]- # 10 (O) - [ -1.849467300000000, -0.155342810000000, -0.108987960000000 ] - [ -0.314977120000000, -1.571515150000000, -0.116798800000000 ] - [ -0.072522780000000, -0.015565610000000, -1.493291750000000 ]- # 11 (Ge) - [ 2.729142400000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.002583820000000, -0.304784390000000 ] - [ -0.000000000000000, 0.343167420000000, 3.345655540000000 ]- # 12 (Ge) - [ 2.729142400000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.002583820000000, 0.304784390000000 ] - [ 0.000000000000000, -0.343167420000000, 3.345655540000000 ]dielectric_constant: - [ 3.003772650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016261660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.167251010000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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