# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a16fbea-5e3f-4dc7-91e2-a16d68b0b3dc/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 NaMgBO3 / C2/c (15) / materials id 561536](https://mdr.nims.go.jp/datasets/0bb3e86b-9b07-4768-a012-6ddaddb6714b) ## 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: - [ 2.503665430000000, -4.412485380000000, -0.024595675000000 ] # a - [ 2.503665430000000, 4.412485380000000, -0.024595675000000 ] # b - [ -0.947758920000000, 0.000000000000000, 5.436600760000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.665981480000000, 0.334018520000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.334018520000000, 0.665981480000000, 0.250000000000000 ] mass: 22.989769 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: B # 5 coordinates: [ 0.332331760000000, 0.667668240000000, 0.750000000000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.667668240000000, 0.332331760000000, 0.250000000000000 ] mass: 10.811000 - symbol: O # 7 coordinates: [ 0.367077540000000, 0.186990780000000, 0.301550430000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.175552420000000, 0.824447580000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.813009220000000, 0.632922460000000, 0.198449570000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.186990780000000, 0.367077540000000, 0.801550430000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.824447580000000, 0.175552420000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.632922460000000, 0.813009220000000, 0.698449570000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.200049797782140, -0.113314823039708, 0.034874545448914 ] # a* - [ 0.200049797782140, 0.113314823039708, 0.034874545448914 ] # b* - [ 0.001810086863934, 0.000000000000000, 0.184254016469524 ] # c*unit_cell: lattice: - [ 5.007330860000000, 0.000000000000000, -0.049191350000000 ] # a - [ 0.000000000000000, 8.824970759999999, 0.000000000000000 ] # b - [ -0.947758920000000, 0.000000000000000, 5.436600760000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.834018520000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.665981480000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.334018520000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.165981480000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: B # 9 coordinates: [ 0.000000000000000, 0.667668240000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.500000000000000, 0.832331760000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.500000000000000, 0.167668240000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.000000000000000, 0.332331760000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.277034160000000, 0.909956620000000, 0.301550430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.824447580000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.722965840000000, 0.909956620000000, 0.198449570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.777034160000000, 0.590043380000000, 0.801550430000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.675552420000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.222965840000000, 0.590043380000000, 0.698449570000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.777034160000000, 0.409956620000000, 0.301550430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.324447580000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.222965840000000, 0.409956620000000, 0.198449570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.277034160000000, 0.090043380000000, 0.801550430000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.175552420000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.722965840000000, 0.090043380000000, 0.698449570000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.014661719999999, 0.000000000000000, -0.098382700000000 ] # a - [ 0.000000000000000, 8.824970759999999, 0.000000000000000 ] # b - [ -1.895517840000000, 0.000000000000000, 10.873201520000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.834018520000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.834018520000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.834018520000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.834018520000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.665981480000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.665981480000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.665981480000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.665981480000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.334018520000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.334018520000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.334018520000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.334018520000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.165981480000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.165981480000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.165981480000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.165981480000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Mg # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: B # 33 coordinates: [ 0.000000000000000, 0.667668240000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.500000000000000, 0.667668240000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.000000000000000, 0.667668240000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.500000000000000, 0.667668240000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.250000000000000, 0.832331760000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.750000000000000, 0.832331760000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.250000000000000, 0.832331760000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.750000000000000, 0.832331760000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 41 coordinates: [ 0.250000000000000, 0.167668240000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 42 coordinates: [ 0.750000000000000, 0.167668240000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 43 coordinates: [ 0.250000000000000, 0.167668240000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 44 coordinates: [ 0.750000000000000, 0.167668240000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 45 coordinates: [ 0.000000000000000, 0.332331760000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 46 coordinates: [ 0.500000000000000, 0.332331760000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 47 coordinates: [ 0.000000000000000, 0.332331760000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 48 coordinates: [ 0.500000000000000, 0.332331760000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.138517080000000, 0.909956620000000, 0.150775215000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.638517080000000, 0.909956620000000, 0.150775215000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.138517080000000, 0.909956620000000, 0.650775215000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.638517080000000, 0.909956620000000, 0.650775215000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.824447580000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.824447580000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.824447580000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.824447580000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.361482920000000, 0.909956620000000, 0.099224785000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.861482920000000, 0.909956620000000, 0.099224785000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.361482920000000, 0.909956620000000, 0.599224785000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.861482920000000, 0.909956620000000, 0.599224785000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.388517080000000, 0.590043380000000, 0.400775215000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.888517080000000, 0.590043380000000, 0.400775215000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.388517080000000, 0.590043380000000, 0.900775215000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.888517080000000, 0.590043380000000, 0.900775215000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.675552420000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.675552420000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.675552420000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.675552420000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.111482920000000, 0.590043380000000, 0.349224785000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.611482920000000, 0.590043380000000, 0.349224785000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.111482920000000, 0.590043380000000, 0.849224785000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.611482920000000, 0.590043380000000, 0.849224785000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.388517080000000, 0.409956620000000, 0.150775215000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.888517080000000, 0.409956620000000, 0.150775215000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.388517080000000, 0.409956620000000, 0.650775215000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.888517080000000, 0.409956620000000, 0.650775215000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.324447580000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.324447580000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.324447580000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.324447580000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.111482920000000, 0.409956620000000, 0.099224785000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.611482920000000, 0.409956620000000, 0.099224785000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.111482920000000, 0.409956620000000, 0.599224785000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.611482920000000, 0.409956620000000, 0.599224785000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.138517080000000, 0.090043380000000, 0.400775215000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.638517080000000, 0.090043380000000, 0.400775215000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.138517080000000, 0.090043380000000, 0.900775215000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.638517080000000, 0.090043380000000, 0.900775215000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.175552420000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.175552420000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.175552420000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.175552420000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.361482920000000, 0.090043380000000, 0.349224785000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.861482920000000, 0.090043380000000, 0.349224785000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.361482920000000, 0.090043380000000, 0.849224785000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.861482920000000, 0.090043380000000, 0.849224785000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Na) - [ 1.051730920000000, 0.000000000000000, -0.007675620000000 ] - [ 0.000000000000000, 1.074546370000000, 0.000000000000000 ] - [ -0.000619780000000, 0.000000000000000, 1.119654170000000 ]- # 2 (Na) - [ 1.051730920000000, 0.000000000000000, -0.007675620000000 ] - [ 0.000000000000000, 1.074546370000000, 0.000000000000000 ] - [ -0.000619780000000, 0.000000000000000, 1.119654170000000 ]- # 3 (Mg) - [ 2.176788140000000, 0.008404400000000, 0.006248130000000 ] - [ 0.004317860000000, 2.142040940000000, -0.006646100000000 ] - [ -0.100084530000000, -0.014089570000000, 2.145291870000000 ]- # 4 (Mg) - [ 2.176788140000000, -0.008404400000000, 0.006248130000000 ] - [ -0.004317860000000, 2.142040940000000, 0.006646100000000 ] - [ -0.100084530000000, 0.014089570000000, 2.145291870000000 ]- # 5 (B) - [ 2.559253370000000, 0.000000000000000, -0.476651260000000 ] - [ 0.000000000000000, 2.650280510000000, 0.000000000000000 ] - [ -0.440426060000000, 0.000000000000000, 0.601317800000000 ]- # 6 (B) - [ 2.559253370000000, 0.000000000000000, -0.476651260000000 ] - [ 0.000000000000000, 2.650280510000000, 0.000000000000000 ] - [ -0.440426060000000, 0.000000000000000, 0.601317800000000 ]- # 7 (O) - [ -2.230042730000000, 0.541916340000000, 0.208812120000000 ] - [ 0.534426970000000, -1.633779520000000, -0.083201340000000 ] - [ 0.239767070000000, -0.096241400000000, -1.295856230000000 ]- # 8 (O) - [ -1.327686970000000, -0.000000000000000, 0.060454500000000 ] - [ -0.000000000000000, -2.599308780000000, -0.000000000000000 ] - [ 0.061596240000000, -0.000000000000000, -1.274551390000000 ]- # 9 (O) - [ -2.230042730000000, -0.541916340000000, 0.208812120000000 ] - [ -0.534426970000000, -1.633779520000000, 0.083201340000000 ] - [ 0.239767070000000, 0.096241400000000, -1.295856230000000 ]- # 10 (O) - [ -2.230042730000000, -0.541916340000000, 0.208812120000000 ] - [ -0.534426970000000, -1.633779520000000, 0.083201340000000 ] - [ 0.239767070000000, 0.096241400000000, -1.295856230000000 ]- # 11 (O) - [ -1.327686970000000, -0.000000000000000, 0.060454500000000 ] - [ -0.000000000000000, -2.599308780000000, -0.000000000000000 ] - [ 0.061596240000000, -0.000000000000000, -1.274551390000000 ]- # 12 (O) - [ -2.230042730000000, 0.541916340000000, 0.208812120000000 ] - [ 0.534426970000000, -1.633779520000000, -0.083201340000000 ] - [ 0.239767070000000, -0.096241400000000, -1.295856230000000 ]dielectric_constant: - [ 2.844531340000000, 0.000000000000000, -0.074250440000000 ] - [ 0.000000000000000, 2.840065620000000, 0.000000000000000 ] - [ -0.074250170000000, 0.000000000000000, 2.623931310000000 ]displacements:- atom: 1 displacement: [ 0.0099995174931570, 0.0000000000000000, -0.0000982339251369 ] forces: - 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