# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/45cdcdd2-8e5e-4f4d-b5cb-d902b7250f28/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 Li5NCl2 / P2/m (10) / materials id 37498](https://mdr.nims.go.jp/datasets/1e2125c9-e6e7-473e-92df-14ab516e07a3) ## 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: "P2/m" number: 10 Hall_symbol: "-P 2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.651604200000000, 0.000000000000000, -0.004805030000000 ] # a - [ 0.000000000000000, 3.606670850000000, 0.000000000000000 ] # b - [ -0.782547230000000, 0.000000000000000, 9.074799250000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.162927250000000, 0.500000000000000, 0.660053800000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.837072750000000, 0.500000000000000, 0.339946200000000 ] mass: 35.453000 - symbol: Li # 5 coordinates: [ 0.525115590000000, 0.500000000000000, 0.732298680000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.958436270000000, 0.000000000000000, 0.745624670000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.041563730000000, 0.000000000000000, 0.254375330000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.629263220000000, 0.000000000000000, 0.436293670000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.325936880000000, 0.000000000000000, 0.107945400000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.674063120000000, 0.000000000000000, 0.892054600000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.474884410000000, 0.500000000000000, 0.267701320000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.219362270000000, 0.500000000000000, 0.399247520000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.370736780000000, 0.000000000000000, 0.563706330000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.780637730000000, 0.500000000000000, 0.600752480000000 ] mass: 6.941000 - symbol: N # 15 coordinates: [ 0.660877320000000, 0.000000000000000, 0.667314710000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.339122680000000, 0.000000000000000, 0.332685290000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.150349038725579, 0.000000000000000, 0.012965049754447 ] # a* - [ 0.000000000000000, 0.277264003727981, 0.000000000000000 ] # b* - [ 0.000079608553495, 0.000000000000000, 0.110202140003595 ] # c*unit_cell: lattice: - [ 6.651604200000000, 0.000000000000000, -0.004805030000000 ] # a - [ 0.000000000000000, 3.606670850000000, 0.000000000000000 ] # b - [ -0.782547230000000, 0.000000000000000, 9.074799250000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.162927250000000, 0.500000000000000, 0.660053800000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.837072750000000, 0.500000000000000, 0.339946200000000 ] mass: 35.453000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.525115590000000, 0.500000000000000, 0.732298680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.958436270000000, 0.000000000000000, 0.745624670000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.041563730000000, 0.000000000000000, 0.254375330000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.629263220000000, 0.000000000000000, 0.436293670000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.325936880000000, 0.000000000000000, 0.107945400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.674063120000000, 0.000000000000000, 0.892054600000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.474884410000000, 0.500000000000000, 0.267701320000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.219362270000000, 0.500000000000000, 0.399247520000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.370736780000000, 0.000000000000000, 0.563706330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.780637730000000, 0.500000000000000, 0.600752480000000 ] mass: 6.941000 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.660877320000000, 0.000000000000000, 0.667314710000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.339122680000000, 0.000000000000000, 0.332685290000000 ] mass: 14.006700 reduced_to: 16supercell: lattice: - [ 13.303208400000001, 0.000000000000000, -0.009610060000000 ] # a - [ 0.000000000000000, 10.820012550000000, 0.000000000000000 ] # b - [ -0.782547230000000, 0.000000000000000, 9.074799250000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.081463625000000, 0.166666666666667, 0.660053800000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.581463625000000, 0.166666666666667, 0.660053800000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.081463625000000, 0.500000000000000, 0.660053800000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.581463625000000, 0.500000000000000, 0.660053800000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.081463625000000, 0.833333333333333, 0.660053800000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.581463625000000, 0.833333333333333, 0.660053800000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 13 coordinates: [ 0.250000000000000, 0.166666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.750000000000000, 0.166666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.250000000000000, 0.833333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 18 coordinates: [ 0.750000000000000, 0.833333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 19 coordinates: [ 0.418536375000000, 0.166666666666667, 0.339946200000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.918536375000000, 0.166666666666667, 0.339946200000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.418536375000000, 0.500000000000000, 0.339946200000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 22 coordinates: [ 0.918536375000000, 0.500000000000000, 0.339946200000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 23 coordinates: [ 0.418536375000000, 0.833333333333333, 0.339946200000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 24 coordinates: [ 0.918536375000000, 0.833333333333333, 0.339946200000000 ] mass: 35.453000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.262557795000000, 0.166666666666667, 0.732298680000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.762557795000000, 0.166666666666667, 0.732298680000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.262557795000000, 0.500000000000000, 0.732298680000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.762557795000000, 0.500000000000000, 0.732298680000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.262557795000000, 0.833333333333333, 0.732298680000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.762557795000000, 0.833333333333333, 0.732298680000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.479218135000000, 0.000000000000000, 0.745624670000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.979218135000000, 0.000000000000000, 0.745624670000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.479218135000000, 0.333333333333333, 0.745624670000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.979218135000000, 0.333333333333333, 0.745624670000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 35 coordinates: [ 0.479218135000000, 0.666666666666667, 0.745624670000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 36 coordinates: [ 0.979218135000000, 0.666666666666667, 0.745624670000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 37 coordinates: [ 0.020781865000000, 0.000000000000000, 0.254375330000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.520781865000000, 0.000000000000000, 0.254375330000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.020781865000000, 0.333333333333333, 0.254375330000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.520781865000000, 0.333333333333333, 0.254375330000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.020781865000000, 0.666666666666667, 0.254375330000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.520781865000000, 0.666666666666667, 0.254375330000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.314631610000000, 0.000000000000000, 0.436293670000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.814631610000000, 0.000000000000000, 0.436293670000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.314631610000000, 0.333333333333333, 0.436293670000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 46 coordinates: [ 0.814631610000000, 0.333333333333333, 0.436293670000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 47 coordinates: [ 0.314631610000000, 0.666666666666667, 0.436293670000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 48 coordinates: [ 0.814631610000000, 0.666666666666667, 0.436293670000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 49 coordinates: [ 0.162968440000000, 0.000000000000000, 0.107945400000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.662968440000000, 0.000000000000000, 0.107945400000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.162968440000000, 0.333333333333333, 0.107945400000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.662968440000000, 0.333333333333333, 0.107945400000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.162968440000000, 0.666666666666667, 0.107945400000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 54 coordinates: [ 0.662968440000000, 0.666666666666667, 0.107945400000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 55 coordinates: [ 0.337031560000000, 0.000000000000000, 0.892054600000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.837031560000000, 0.000000000000000, 0.892054600000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.337031560000000, 0.333333333333333, 0.892054600000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.837031560000000, 0.333333333333333, 0.892054600000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 59 coordinates: [ 0.337031560000000, 0.666666666666667, 0.892054600000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 60 coordinates: [ 0.837031560000000, 0.666666666666667, 0.892054600000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 61 coordinates: [ 0.237442205000000, 0.166666666666667, 0.267701320000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 62 coordinates: [ 0.737442205000000, 0.166666666666667, 0.267701320000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 63 coordinates: [ 0.237442205000000, 0.500000000000000, 0.267701320000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 64 coordinates: [ 0.737442205000000, 0.500000000000000, 0.267701320000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 65 coordinates: [ 0.237442205000000, 0.833333333333333, 0.267701320000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 66 coordinates: [ 0.737442205000000, 0.833333333333333, 0.267701320000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 67 coordinates: [ 0.109681135000000, 0.166666666666667, 0.399247520000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 68 coordinates: [ 0.609681135000000, 0.166666666666667, 0.399247520000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 69 coordinates: [ 0.109681135000000, 0.500000000000000, 0.399247520000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 70 coordinates: [ 0.609681135000000, 0.500000000000000, 0.399247520000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 71 coordinates: [ 0.109681135000000, 0.833333333333333, 0.399247520000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 72 coordinates: [ 0.609681135000000, 0.833333333333333, 0.399247520000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 73 coordinates: [ 0.185368390000000, 0.000000000000000, 0.563706330000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 74 coordinates: [ 0.685368390000000, 0.000000000000000, 0.563706330000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 75 coordinates: [ 0.185368390000000, 0.333333333333333, 0.563706330000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 76 coordinates: [ 0.685368390000000, 0.333333333333333, 0.563706330000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 77 coordinates: [ 0.185368390000000, 0.666666666666667, 0.563706330000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 78 coordinates: [ 0.685368390000000, 0.666666666666667, 0.563706330000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 79 coordinates: [ 0.390318865000000, 0.166666666666667, 0.600752480000000 ] mass: 6.941000 reduced_to: 79 - symbol: Li # 80 coordinates: [ 0.890318865000000, 0.166666666666667, 0.600752480000000 ] mass: 6.941000 reduced_to: 79 - symbol: Li # 81 coordinates: [ 0.390318865000000, 0.500000000000000, 0.600752480000000 ] mass: 6.941000 reduced_to: 79 - symbol: Li # 82 coordinates: [ 0.890318865000000, 0.500000000000000, 0.600752480000000 ] mass: 6.941000 reduced_to: 79 - symbol: Li # 83 coordinates: [ 0.390318865000000, 0.833333333333333, 0.600752480000000 ] mass: 6.941000 reduced_to: 79 - symbol: Li # 84 coordinates: [ 0.890318865000000, 0.833333333333333, 0.600752480000000 ] mass: 6.941000 reduced_to: 79 - symbol: N # 85 coordinates: [ 0.330438660000000, 0.000000000000000, 0.667314710000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.830438660000000, 0.000000000000000, 0.667314710000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.330438660000000, 0.333333333333333, 0.667314710000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.830438660000000, 0.333333333333333, 0.667314710000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.330438660000000, 0.666666666666667, 0.667314710000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 90 coordinates: [ 0.830438660000000, 0.666666666666667, 0.667314710000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 91 coordinates: [ 0.169561340000000, 0.000000000000000, 0.332685290000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 92 coordinates: [ 0.669561340000000, 0.000000000000000, 0.332685290000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 93 coordinates: [ 0.169561340000000, 0.333333333333333, 0.332685290000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 94 coordinates: [ 0.669561340000000, 0.333333333333333, 0.332685290000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 95 coordinates: [ 0.169561340000000, 0.666666666666667, 0.332685290000000 ] mass: 14.006700 reduced_to: 91 - symbol: N # 96 coordinates: [ 0.669561340000000, 0.666666666666667, 0.332685290000000 ] mass: 14.006700 reduced_to: 91born_effective_charge:- # 1 (Cl) - [ -1.500574740000000, 0.000000000000000, 0.166224030000000 ] - [ 0.000000000000000, -1.121187560000000, 0.000000000000000 ] - [ 0.161706780000000, 0.000000000000000, -0.833023910000000 ]- # 2 (Cl) - [ -1.201761000000000, 0.000000000000000, -0.298971270000000 ] - [ 0.000000000000000, -0.627246890000000, 0.000000000000000 ] - [ -0.298104850000000, 0.000000000000000, -1.561068340000000 ]- # 3 (Cl) - [ -0.785226670000000, 0.000000000000000, 0.359289840000000 ] - [ 0.000000000000000, -1.184720660000000, 0.000000000000000 ] - [ 0.372531960000000, 0.000000000000000, -1.421722950000000 ]- # 4 (Cl) - [ -1.500574740000000, 0.000000000000000, 0.166224030000000 ] - [ 0.000000000000000, -1.121187560000000, 0.000000000000000 ] - [ 0.161706780000000, 0.000000000000000, -0.833023910000000 ]- # 5 (Li) - [ 0.829654470000000, 0.000000000000000, -0.012801620000000 ] - [ 0.000000000000000, 0.865596890000000, 0.000000000000000 ] - [ -0.022206720000000, 0.000000000000000, 0.934263480000000 ]- # 6 (Li) - [ 1.028697370000000, 0.000000000000000, -0.040389430000000 ] - [ 0.000000000000000, 0.943177680000000, 0.000000000000000 ] - [ -0.036172570000000, 0.000000000000000, 1.008287880000000 ]- # 7 (Li) - [ 1.028697370000000, 0.000000000000000, -0.040389430000000 ] - [ 0.000000000000000, 0.943177680000000, 0.000000000000000 ] - [ -0.036172570000000, 0.000000000000000, 1.008287880000000 ]- # 8 (Li) - [ 0.866158800000000, 0.000000000000000, -0.029680690000000 ] - [ 0.000000000000000, 0.882777260000000, 0.000000000000000 ] - [ 0.011982110000000, 0.000000000000000, 0.759350310000000 ]- # 9 (Li) - [ 0.936822410000000, 0.000000000000000, 0.002648170000000 ] - [ 0.000000000000000, 0.937679400000000, 0.000000000000000 ] - [ -0.034179880000000, 0.000000000000000, 1.019059640000000 ]- # 10 (Li) - [ 0.936822410000000, 0.000000000000000, 0.002648170000000 ] - [ 0.000000000000000, 0.937679400000000, 0.000000000000000 ] - [ -0.034179880000000, 0.000000000000000, 1.019059640000000 ]- # 11 (Li) - [ 0.829654470000000, 0.000000000000000, -0.012801620000000 ] - [ 0.000000000000000, 0.865596890000000, 0.000000000000000 ] - [ -0.022206720000000, 0.000000000000000, 0.934263480000000 ]- # 12 (Li) - [ 0.936926570000000, 0.000000000000000, -0.040741400000000 ] - [ 0.000000000000000, 0.869470870000000, 0.000000000000000 ] - [ -0.043720060000000, 0.000000000000000, 0.710992740000000 ]- # 13 (Li) - [ 0.866158800000000, 0.000000000000000, -0.029680690000000 ] - [ 0.000000000000000, 0.882777260000000, 0.000000000000000 ] - [ 0.011982110000000, 0.000000000000000, 0.759350310000000 ]- # 14 (Li) - [ 0.936926570000000, 0.000000000000000, -0.040741400000000 ] - [ 0.000000000000000, 0.869470870000000, 0.000000000000000 ] - [ -0.043720060000000, 0.000000000000000, 0.710992740000000 ]- # 15 (N) - [ -2.104191020000000, 0.000000000000000, -0.075418340000000 ] - [ 0.000000000000000, -2.471530770000000, 0.000000000000000 ] - [ -0.074623210000000, 0.000000000000000, -2.107534500000000 ]- # 16 (N) - [ -2.104191020000000, 0.000000000000000, -0.075418340000000 ] - [ 0.000000000000000, -2.471530770000000, 0.000000000000000 ] - [ -0.074623210000000, 0.000000000000000, -2.107534500000000 ]dielectric_constant: - [ 3.582722680000000, 0.000000000000000, -0.021461820000000 ] - 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