# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14f241c0-5ee1-46b7-a5fb-c0792f570b6c/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 Na5ReO6 / C2/m (12) / materials id 656662](https://mdr.nims.go.jp/datasets/2a8ab941-f4f9-4284-a71b-e37ae7edf035) ## 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/m" number: 12 Hall_symbol: "-C 2y"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: - [ 2.834221695000000, -4.858629855000000, 0.006999205000000 ] # a - [ 2.834221695000000, 4.858629855000000, 0.006999205000000 ] # b - [ -1.987208400000000, 0.000000000000000, 5.227812170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.666342970000000, 0.333657030000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.827824550000000, 0.172175450000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.333657030000000, 0.666342970000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.172175450000000, 0.827824550000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Re # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 - symbol: O # 7 coordinates: [ 0.795976440000000, 0.795976440000000, 0.204644580000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.204023560000000, 0.204023560000000, 0.795355420000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.929801080000000, 0.651883660000000, 0.785768230000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.348116340000000, 0.070198920000000, 0.214231770000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.070198920000000, 0.348116340000000, 0.214231770000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.651883660000000, 0.929801080000000, 0.785768230000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.176249824995627, -0.102909671022881, 0.066996502808524 ] # a* - [ 0.176249824995627, 0.102909671022881, 0.066996502808524 ] # b* - [ -0.000471940695742, -0.000000000000000, 0.191105212466943 ] # c*unit_cell: lattice: - [ 5.668443390000000, 0.000000000000000, 0.013998410000000 ] # a - [ 0.000000000000000, 9.717259710000000, 0.000000000000000 ] # b - [ -1.987208400000000, 0.000000000000000, 5.227812170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.833657030000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.672175450000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.166342970000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.327824550000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.333657030000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.172175450000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.666342970000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.827824550000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Re # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 11 - symbol: Re # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.795976440000000, 0.000000000000000, 0.204644580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.204023560000000, 0.000000000000000, 0.795355420000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.790842370000000, 0.861041290000000, 0.785768230000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.209157630000000, 0.861041290000000, 0.214231770000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.209157630000000, 0.138958710000000, 0.214231770000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.790842370000000, 0.138958710000000, 0.785768230000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.295976440000000, 0.500000000000000, 0.204644580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.704023560000000, 0.500000000000000, 0.795355420000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.290842370000000, 0.361041290000000, 0.785768230000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.709157630000000, 0.361041290000000, 0.214231770000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.709157630000000, 0.638958710000000, 0.214231770000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.290842370000000, 0.638958710000000, 0.785768230000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 11.336886780000000, 0.000000000000000, 0.027996820000000 ] # a - [ 0.000000000000000, 9.717259710000000, 0.000000000000000 ] # b - [ -3.974416800000000, 0.000000000000000, 10.455624340000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.833657030000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.833657030000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.833657030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.833657030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.672175450000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.672175450000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.672175450000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.672175450000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.166342970000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.166342970000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.166342970000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.166342970000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.327824550000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.327824550000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.327824550000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.327824550000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.333657030000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.333657030000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.333657030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.333657030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.172175450000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.172175450000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.172175450000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.172175450000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.666342970000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.666342970000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.666342970000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.666342970000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 33 coordinates: [ 0.000000000000000, 0.827824550000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 34 coordinates: [ 0.500000000000000, 0.827824550000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 35 coordinates: [ 0.000000000000000, 0.827824550000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 36 coordinates: [ 0.500000000000000, 0.827824550000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Re # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 41 - symbol: Re # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 41 - symbol: Re # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 41 - symbol: Re # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 41 - symbol: Re # 45 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 41 - symbol: Re # 46 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 41 - symbol: Re # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 41 - symbol: Re # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.397988220000000, 0.000000000000000, 0.102322290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.897988220000000, 0.000000000000000, 0.102322290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.397988220000000, 0.000000000000000, 0.602322290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.897988220000000, 0.000000000000000, 0.602322290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.102011780000000, 0.000000000000000, 0.397677710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.602011780000000, 0.000000000000000, 0.397677710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.102011780000000, 0.000000000000000, 0.897677710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.602011780000000, 0.000000000000000, 0.897677710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.395421185000000, 0.861041290000000, 0.392884115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.895421185000000, 0.861041290000000, 0.392884115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.395421185000000, 0.861041290000000, 0.892884115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.895421185000000, 0.861041290000000, 0.892884115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.104578815000000, 0.861041290000000, 0.107115885000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.604578815000000, 0.861041290000000, 0.107115885000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.104578815000000, 0.861041290000000, 0.607115885000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.604578815000000, 0.861041290000000, 0.607115885000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.104578815000000, 0.138958710000000, 0.107115885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.604578815000000, 0.138958710000000, 0.107115885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.104578815000000, 0.138958710000000, 0.607115885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.604578815000000, 0.138958710000000, 0.607115885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.395421185000000, 0.138958710000000, 0.392884115000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.895421185000000, 0.138958710000000, 0.392884115000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.395421185000000, 0.138958710000000, 0.892884115000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.895421185000000, 0.138958710000000, 0.892884115000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.147988220000000, 0.500000000000000, 0.102322290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.647988220000000, 0.500000000000000, 0.102322290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.147988220000000, 0.500000000000000, 0.602322290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.647988220000000, 0.500000000000000, 0.602322290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.352011780000000, 0.500000000000000, 0.397677710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.852011780000000, 0.500000000000000, 0.397677710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.352011780000000, 0.500000000000000, 0.897677710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.852011780000000, 0.500000000000000, 0.897677710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.145421185000000, 0.361041290000000, 0.392884115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.645421185000000, 0.361041290000000, 0.392884115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.145421185000000, 0.361041290000000, 0.892884115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.645421185000000, 0.361041290000000, 0.892884115000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.354578815000000, 0.361041290000000, 0.107115885000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.854578815000000, 0.361041290000000, 0.107115885000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.354578815000000, 0.361041290000000, 0.607115885000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.854578815000000, 0.361041290000000, 0.607115885000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.354578815000000, 0.638958710000000, 0.107115885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.854578815000000, 0.638958710000000, 0.107115885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.354578815000000, 0.638958710000000, 0.607115885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.854578815000000, 0.638958710000000, 0.607115885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.145421185000000, 0.638958710000000, 0.392884115000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.645421185000000, 0.638958710000000, 0.392884115000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.145421185000000, 0.638958710000000, 0.892884115000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.645421185000000, 0.638958710000000, 0.892884115000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Na) - [ 1.236983180000000, -0.000000000000000, 0.028747710000000 ] - [ -0.000000000000000, 1.221297190000000, -0.000000000000000 ] - [ -0.005707970000000, 0.000000000000000, 0.494395210000000 ]- # 2 (Na) - [ 0.791392330000000, -0.000000000000000, -0.064731150000000 ] - [ 0.000000000000000, 1.212063330000000, 0.000000000000000 ] - [ -0.026733030000000, -0.000000000000000, 1.487993520000000 ]- # 3 (Na) - [ 1.236983180000000, -0.000000000000000, 0.028747710000000 ] - [ -0.000000000000000, 1.221297190000000, -0.000000000000000 ] - [ -0.005707970000000, 0.000000000000000, 0.494395210000000 ]- # 4 (Na) - [ 0.791392330000000, -0.000000000000000, -0.064731150000000 ] - [ 0.000000000000000, 1.212063330000000, 0.000000000000000 ] - [ -0.026733030000000, -0.000000000000000, 1.487993520000000 ]- # 5 (Na) - [ 1.370513560000000, 0.000000000000000, 0.086881350000000 ] - [ -0.000000000000000, 0.562551850000000, -0.000000000000000 ] - [ 0.067874270000000, -0.000000000000000, 1.463219460000000 ]- # 6 (Re) - [ 6.710948510000000, -0.000000000000000, 0.018029150000000 ] - [ 0.000000000000000, 6.758814200000000, -0.000000000000000 ] - [ 0.033211790000000, 0.000000000000000, 6.282403680000000 ]- # 7 (O) - [ -2.845064590000000, -0.000000000000000, 1.089336420000000 ] - [ 0.000000000000000, -1.152401410000000, -0.000000000000000 ] - [ 0.999652150000000, 0.000000000000000, -1.911268770000000 ]- # 8 (O) - [ -2.845064590000000, -0.000000000000000, 1.089336420000000 ] - [ 0.000000000000000, -1.152401410000000, -0.000000000000000 ] - [ 0.999652150000000, 0.000000000000000, -1.911268770000000 ]- # 9 (O) - [ -1.612020980000000, -0.712704190000000, -0.552904120000000 ] - [ -0.673992170000000, -2.470821070000000, -0.963487030000000 ] - [ -0.508877090000000, -0.872583240000000, -1.971965770000000 ]- # 10 (O) - [ -1.612020980000000, 0.712704190000000, -0.552904120000000 ] - [ 0.673992170000000, -2.470821070000000, 0.963487030000000 ] - [ -0.508877090000000, 0.872583240000000, -1.971965770000000 ]- # 11 (O) - [ -1.612020980000000, -0.712704190000000, -0.552904120000000 ] - [ -0.673992170000000, -2.470821070000000, -0.963487030000000 ] - [ -0.508877090000000, -0.872583240000000, -1.971965770000000 ]- # 12 (O) - [ -1.612020980000000, 0.712704190000000, -0.552904120000000 ] - [ 0.673992170000000, -2.470821070000000, 0.963487030000000 ] - [ -0.508877090000000, 0.872583240000000, -1.971965770000000 ]dielectric_constant: - [ 3.773548640000000, 0.000000000000000, -0.020086040000000 ] - [ 0.000000000000000, 3.749126720000000, 0.000000000000000 ] - [ -0.020084080000000, 0.000000000000000, 3.651347120000000 ]displacements:- atom: 1 displacement: [ 0.0099999695071646, 0.0000000000000000, 0.0000246952582072 ] forces: - 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