# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/878607cd-d2f0-4496-acd8-92c6e8581f8b/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 NaMgH3 / Pnma (62) / materials id 23730](https://mdr.nims.go.jp/datasets/0fd8124f-3f40-4e8a-a6d7-f1e51a60bc85) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.410280190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.605674140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.328680370000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.031466390000000, 0.750000000000000, 0.005632570000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.531466390000000, 0.750000000000000, 0.494367430000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.468533610000000, 0.250000000000000, 0.505632570000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.968533610000000, 0.250000000000000, 0.994367430000000 ] mass: 22.989769 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: H # 9 coordinates: [ 0.794517770000000, 0.542902320000000, 0.204096250000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.294517770000000, 0.957097680000000, 0.295903750000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.205482230000000, 0.457097680000000, 0.795903750000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.973624870000000, 0.750000000000000, 0.582168250000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.473624870000000, 0.750000000000000, 0.917831750000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.294517770000000, 0.542902320000000, 0.295903750000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.705482230000000, 0.042902320000000, 0.704096250000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.705482230000000, 0.457097680000000, 0.704096250000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.026375130000000, 0.250000000000000, 0.417831750000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.205482230000000, 0.042902320000000, 0.795903750000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.526375130000000, 0.250000000000000, 0.082168250000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.794517770000000, 0.957097680000000, 0.204096250000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.184833310823409, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131480784160969, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.187663723579652 ] # c*unit_cell: lattice: - [ 5.410280190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.605674140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.328680370000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.031466390000000, 0.750000000000000, 0.005632570000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.531466390000000, 0.750000000000000, 0.494367430000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.468533610000000, 0.250000000000000, 0.505632570000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.968533610000000, 0.250000000000000, 0.994367430000000 ] mass: 22.989769 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.794517770000000, 0.542902320000000, 0.204096250000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.294517770000000, 0.957097680000000, 0.295903750000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.205482230000000, 0.457097680000000, 0.795903750000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.973624870000000, 0.750000000000000, 0.582168250000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.473624870000000, 0.750000000000000, 0.917831750000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.294517770000000, 0.542902320000000, 0.295903750000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.705482230000000, 0.042902320000000, 0.704096250000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.705482230000000, 0.457097680000000, 0.704096250000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.026375130000000, 0.250000000000000, 0.417831750000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.205482230000000, 0.042902320000000, 0.795903750000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.526375130000000, 0.250000000000000, 0.082168250000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.794517770000000, 0.957097680000000, 0.204096250000000 ] mass: 1.007940 reduced_to: 20supercell: lattice: - [ 10.820560380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.605674140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.657360740000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.015733195000000, 0.750000000000000, 0.002816285000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.515733195000000, 0.750000000000000, 0.002816285000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.015733195000000, 0.750000000000000, 0.502816285000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.515733195000000, 0.750000000000000, 0.502816285000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.265733195000000, 0.750000000000000, 0.247183715000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.765733195000000, 0.750000000000000, 0.247183715000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.265733195000000, 0.750000000000000, 0.747183715000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.765733195000000, 0.750000000000000, 0.747183715000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.234266805000000, 0.250000000000000, 0.252816285000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.734266805000000, 0.250000000000000, 0.252816285000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.234266805000000, 0.250000000000000, 0.752816285000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.734266805000000, 0.250000000000000, 0.752816285000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.484266805000000, 0.250000000000000, 0.497183715000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.984266805000000, 0.250000000000000, 0.497183715000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.484266805000000, 0.250000000000000, 0.997183715000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.984266805000000, 0.250000000000000, 0.997183715000000 ] mass: 22.989769 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.397258885000000, 0.542902320000000, 0.102048125000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.897258885000000, 0.542902320000000, 0.102048125000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.397258885000000, 0.542902320000000, 0.602048125000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.897258885000000, 0.542902320000000, 0.602048125000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.147258885000000, 0.957097680000000, 0.147951875000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.647258885000000, 0.957097680000000, 0.147951875000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.147258885000000, 0.957097680000000, 0.647951875000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.647258885000000, 0.957097680000000, 0.647951875000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.102741115000000, 0.457097680000000, 0.397951875000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.602741115000000, 0.457097680000000, 0.397951875000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.102741115000000, 0.457097680000000, 0.897951875000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.602741115000000, 0.457097680000000, 0.897951875000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.486812435000000, 0.750000000000000, 0.291084125000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.986812435000000, 0.750000000000000, 0.291084125000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.486812435000000, 0.750000000000000, 0.791084125000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.986812435000000, 0.750000000000000, 0.791084125000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.236812435000000, 0.750000000000000, 0.458915875000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.736812435000000, 0.750000000000000, 0.458915875000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.236812435000000, 0.750000000000000, 0.958915875000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.736812435000000, 0.750000000000000, 0.958915875000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.147258885000000, 0.542902320000000, 0.147951875000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.647258885000000, 0.542902320000000, 0.147951875000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.147258885000000, 0.542902320000000, 0.647951875000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.647258885000000, 0.542902320000000, 0.647951875000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.352741115000000, 0.042902320000000, 0.352048125000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.852741115000000, 0.042902320000000, 0.352048125000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.352741115000000, 0.042902320000000, 0.852048125000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.852741115000000, 0.042902320000000, 0.852048125000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.352741115000000, 0.457097680000000, 0.352048125000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.852741115000000, 0.457097680000000, 0.352048125000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.352741115000000, 0.457097680000000, 0.852048125000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.852741115000000, 0.457097680000000, 0.852048125000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.013187565000000, 0.250000000000000, 0.208915875000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.513187565000000, 0.250000000000000, 0.208915875000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.013187565000000, 0.250000000000000, 0.708915875000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.513187565000000, 0.250000000000000, 0.708915875000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.102741115000000, 0.042902320000000, 0.397951875000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.602741115000000, 0.042902320000000, 0.397951875000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.102741115000000, 0.042902320000000, 0.897951875000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.602741115000000, 0.042902320000000, 0.897951875000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.263187565000000, 0.250000000000000, 0.041084125000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.763187565000000, 0.250000000000000, 0.041084125000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.263187565000000, 0.250000000000000, 0.541084125000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.763187565000000, 0.250000000000000, 0.541084125000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.397258885000000, 0.957097680000000, 0.102048125000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.897258885000000, 0.957097680000000, 0.102048125000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.397258885000000, 0.957097680000000, 0.602048125000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.897258885000000, 0.957097680000000, 0.602048125000000 ] mass: 1.007940 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.056632880000000, 0.000000000000000, -0.004899180000000 ] - [ 0.000000000000000, 1.065700550000000, 0.000000000000000 ] - [ 0.006691750000000, 0.000000000000000, 1.043885820000000 ]- # 2 (Na) - [ 1.056632880000000, 0.000000000000000, 0.004899180000000 ] - [ 0.000000000000000, 1.065700550000000, 0.000000000000000 ] - [ -0.006691750000000, 0.000000000000000, 1.043885820000000 ]- # 3 (Na) - [ 1.056632880000000, 0.000000000000000, 0.004899180000000 ] - [ 0.000000000000000, 1.065700550000000, 0.000000000000000 ] - [ -0.006691750000000, 0.000000000000000, 1.043885820000000 ]- # 4 (Na) - [ 1.056632880000000, 0.000000000000000, -0.004899180000000 ] - [ 0.000000000000000, 1.065700550000000, 0.000000000000000 ] - [ 0.006691750000000, 0.000000000000000, 1.043885820000000 ]- # 5 (Mg) - [ 1.764224700000000, 0.010206330000000, -0.090027030000000 ] - [ 0.030320460000000, 1.756441220000000, 0.112355760000000 ] - [ 0.079725050000000, -0.124366470000000, 1.756836900000000 ]- # 6 (Mg) - [ 1.764224700000000, -0.010206330000000, -0.090027030000000 ] - [ -0.030320460000000, 1.756441220000000, -0.112355760000000 ] - [ 0.079725050000000, 0.124366470000000, 1.756836900000000 ]- # 7 (Mg) - [ 1.764224700000000, -0.010206330000000, 0.090027030000000 ] - [ -0.030320460000000, 1.756441220000000, 0.112355760000000 ] - [ -0.079725050000000, -0.124366470000000, 1.756836900000000 ]- # 8 (Mg) - [ 1.764224700000000, 0.010206330000000, 0.090027030000000 ] - [ 0.030320460000000, 1.756441220000000, -0.112355760000000 ] - [ -0.079725050000000, 0.124366470000000, 1.756836900000000 ]- # 9 (H) - [ -1.013526390000000, 0.003940850000000, -0.199672920000000 ] - [ -0.003197710000000, -0.806796410000000, -0.016126000000000 ] - [ -0.195378030000000, -0.012102820000000, -0.995885770000000 ]- # 10 (H) - [ -1.013526390000000, -0.003940850000000, 0.199672920000000 ] - [ 0.003197710000000, -0.806796410000000, -0.016126000000000 ] - [ 0.195378030000000, -0.012102820000000, -0.995885770000000 ]- # 11 (H) - [ -1.013526390000000, 0.003940850000000, -0.199672920000000 ] - [ -0.003197710000000, -0.806796410000000, -0.016126000000000 ] - [ -0.195378030000000, -0.012102820000000, -0.995885770000000 ]- # 12 (H) - [ -0.793804800000000, 0.000000000000000, -0.016053840000000 ] - [ 0.000000000000000, -1.208548960000000, 0.000000000000000 ] - [ 0.024791080000000, 0.000000000000000, -0.808951180000000 ]- # 13 (H) - [ -0.793804800000000, 0.000000000000000, 0.016053840000000 ] - [ 0.000000000000000, -1.208548960000000, 0.000000000000000 ] - [ -0.024791080000000, 0.000000000000000, -0.808951180000000 ]- # 14 (H) - [ -1.013526390000000, 0.003940850000000, 0.199672920000000 ] - [ -0.003197710000000, -0.806796410000000, 0.016126000000000 ] - [ 0.195378030000000, 0.012102820000000, -0.995885770000000 ]- # 15 (H) - [ -1.013526390000000, -0.003940850000000, 0.199672920000000 ] - [ 0.003197710000000, -0.806796410000000, -0.016126000000000 ] - [ 0.195378030000000, -0.012102820000000, -0.995885770000000 ]- # 16 (H) - [ -1.013526390000000, 0.003940850000000, 0.199672920000000 ] - [ -0.003197710000000, -0.806796410000000, 0.016126000000000 ] - [ 0.195378030000000, 0.012102820000000, -0.995885770000000 ]- # 17 (H) - [ -0.793804800000000, 0.000000000000000, -0.016053840000000 ] - [ 0.000000000000000, -1.208548960000000, 0.000000000000000 ] - [ 0.024791080000000, 0.000000000000000, -0.808951180000000 ]- # 18 (H) - [ -1.013526390000000, -0.003940850000000, -0.199672920000000 ] - [ 0.003197710000000, -0.806796410000000, 0.016126000000000 ] - [ -0.195378030000000, 0.012102820000000, -0.995885770000000 ]- # 19 (H) - [ -0.793804800000000, 0.000000000000000, 0.016053840000000 ] - [ 0.000000000000000, -1.208548960000000, 0.000000000000000 ] - [ -0.024791080000000, 0.000000000000000, -0.808951180000000 ]- # 20 (H) - [ -1.013526390000000, -0.003940850000000, -0.199672920000000 ] - [ 0.003197710000000, -0.806796410000000, 0.016126000000000 ] - [ -0.195378030000000, 0.012102820000000, -0.995885770000000 ]dielectric_constant: - [ 3.805997400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.799667170000000, 0.000000000000000 ] - 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