# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2c338ff-b114-46ab-b515-67602bcd7ce2/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 Dy2CdSe4 / Fd-3m (227) / materials id 570959](https://mdr.nims.go.jp/datasets/cfc4b5ff-b605-4b22-8405-9d537ce4b7b1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.803455435000000, 5.803455435000000 ] # a - [ 5.803455435000000, 0.000000000000000, 5.803455435000000 ] # b - [ 5.803455435000000, 5.803455435000000, 0.000000000000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 162.500000 - symbol: Cd # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Se # 7 coordinates: [ 0.368552880000000, 0.368552880000000, 0.368552880000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.881447120000000, 0.881447120000000, 0.355658640000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.355658640000000, 0.881447120000000, 0.881447120000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.368552880000000, 0.894341360000000, 0.368552880000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.881447120000000, 0.355658640000000, 0.881447120000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.368552880000000, 0.368552880000000, 0.894341360000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.881447120000000, 0.881447120000000, 0.881447120000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.894341360000000, 0.368552880000000, 0.368552880000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.086155568109398, 0.086155568109398, 0.086155568109398 ] # a* - [ 0.086155568109398, -0.086155568109398, 0.086155568109398 ] # b* - [ 0.086155568109398, 0.086155568109398, -0.086155568109398 ] # c*unit_cell: lattice: - [ 11.606910870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.606910870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.606910870000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 7 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 8 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 9 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 10 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 11 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 12 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 13 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 15 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 16 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Cd # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 21 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Se # 25 coordinates: [ 0.868552880000000, 0.868552880000000, 0.368552880000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.118552880000000, 0.618552880000000, 0.381447120000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.881447120000000, 0.618552880000000, 0.618552880000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.131447120000000, 0.368552880000000, 0.131447120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.618552880000000, 0.881447120000000, 0.618552880000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.631447120000000, 0.631447120000000, 0.368552880000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.881447120000000, 0.381447120000000, 0.381447120000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.868552880000000, 0.631447120000000, 0.131447120000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.868552880000000, 0.368552880000000, 0.868552880000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 34 coordinates: [ 0.118552880000000, 0.118552880000000, 0.881447120000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 35 coordinates: [ 0.881447120000000, 0.118552880000000, 0.118552880000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 36 coordinates: [ 0.131447120000000, 0.868552880000000, 0.631447120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.618552880000000, 0.381447120000000, 0.118552880000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 38 coordinates: [ 0.631447120000000, 0.131447120000000, 0.868552880000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 39 coordinates: [ 0.881447120000000, 0.881447120000000, 0.881447120000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 40 coordinates: [ 0.868552880000000, 0.131447120000000, 0.631447120000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 41 coordinates: [ 0.368552880000000, 0.868552880000000, 0.868552880000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.618552880000000, 0.618552880000000, 0.881447120000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 43 coordinates: [ 0.381447120000000, 0.618552880000000, 0.118552880000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.631447120000000, 0.368552880000000, 0.631447120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 45 coordinates: [ 0.118552880000000, 0.881447120000000, 0.118552880000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.131447120000000, 0.631447120000000, 0.868552880000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 47 coordinates: [ 0.381447120000000, 0.381447120000000, 0.881447120000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.368552880000000, 0.631447120000000, 0.631447120000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 49 coordinates: [ 0.368552880000000, 0.368552880000000, 0.368552880000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.618552880000000, 0.118552880000000, 0.381447120000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 51 coordinates: [ 0.381447120000000, 0.118552880000000, 0.618552880000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 52 coordinates: [ 0.631447120000000, 0.868552880000000, 0.131447120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.118552880000000, 0.381447120000000, 0.618552880000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 54 coordinates: [ 0.131447120000000, 0.131447120000000, 0.368552880000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 55 coordinates: [ 0.381447120000000, 0.881447120000000, 0.381447120000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 56 coordinates: [ 0.368552880000000, 0.131447120000000, 0.131447120000000 ] mass: 78.960000 reduced_to: 32supercell: lattice: - [ 11.606910870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.606910870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.606910870000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 7 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 8 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 9 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 10 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 11 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 12 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 13 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 15 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 16 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Cd # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 21 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Se # 25 coordinates: [ 0.868552880000000, 0.868552880000000, 0.368552880000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.118552880000000, 0.618552880000000, 0.381447120000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.881447120000000, 0.618552880000000, 0.618552880000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.131447120000000, 0.368552880000000, 0.131447120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.618552880000000, 0.881447120000000, 0.618552880000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.631447120000000, 0.631447120000000, 0.368552880000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.881447120000000, 0.381447120000000, 0.381447120000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.868552880000000, 0.631447120000000, 0.131447120000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.868552880000000, 0.368552880000000, 0.868552880000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 34 coordinates: [ 0.118552880000000, 0.118552880000000, 0.881447120000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 35 coordinates: [ 0.881447120000000, 0.118552880000000, 0.118552880000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 36 coordinates: [ 0.131447120000000, 0.868552880000000, 0.631447120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.618552880000000, 0.381447120000000, 0.118552880000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 38 coordinates: [ 0.631447120000000, 0.131447120000000, 0.868552880000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 39 coordinates: [ 0.881447120000000, 0.881447120000000, 0.881447120000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 40 coordinates: [ 0.868552880000000, 0.131447120000000, 0.631447120000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 41 coordinates: [ 0.368552880000000, 0.868552880000000, 0.868552880000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.618552880000000, 0.618552880000000, 0.881447120000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 43 coordinates: [ 0.381447120000000, 0.618552880000000, 0.118552880000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.631447120000000, 0.368552880000000, 0.631447120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 45 coordinates: [ 0.118552880000000, 0.881447120000000, 0.118552880000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.131447120000000, 0.631447120000000, 0.868552880000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 47 coordinates: [ 0.381447120000000, 0.381447120000000, 0.881447120000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.368552880000000, 0.631447120000000, 0.631447120000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 49 coordinates: [ 0.368552880000000, 0.368552880000000, 0.368552880000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.618552880000000, 0.118552880000000, 0.381447120000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 51 coordinates: [ 0.381447120000000, 0.118552880000000, 0.618552880000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 52 coordinates: [ 0.631447120000000, 0.868552880000000, 0.131447120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.118552880000000, 0.381447120000000, 0.618552880000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 54 coordinates: [ 0.131447120000000, 0.131447120000000, 0.368552880000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 55 coordinates: [ 0.381447120000000, 0.881447120000000, 0.381447120000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 56 coordinates: [ 0.368552880000000, 0.131447120000000, 0.131447120000000 ] mass: 78.960000 reduced_to: 32displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0742607600000000, -0.0059116500000000, 0.0059116500000000 ] - [ 0.0028741200000000, 0.0120511500000000, 0.0002392900000000 ] - [ 0.0028741200000000, -0.0002392900000000, -0.0120511500000000 ] - [ -0.0017951400000000, 0.0002260700000000, -0.0002260700000000 ] - [ -0.0006291700000000, -0.0000464400000000, 0.0000464400000000 ] - [ 0.0000722200000000, 0.0001320200000000, 0.0004031400000000 ] - [ 0.0000722200000000, -0.0004031400000000, -0.0001320200000000 ] - [ -0.0018021100000000, 0.0002537300000000, -0.0002537300000000 ] - [ 0.0007789200000000, -0.0000466700000000, 0.0005219500000000 ] - [ 0.0000785600000000, 0.0001314800000000, 0.0003994600000000 ] - [ 0.0028475100000000, -0.0002402700000000, -0.0119435400000000 ] - [ 0.0009793800000000, 0.0004029300000000, -0.0004001800000000 ] - [ 0.0007789200000000, -0.0005219500000000, 0.0000466700000000 ] - [ 0.0028475100000000, 0.0119435400000000, 0.0002402700000000 ] - [ 0.0000785600000000, -0.0003994600000000, -0.0001314800000000 ] - [ 0.0009793800000000, 0.0004001800000000, -0.0004029300000000 ] - [ -0.0010265400000000, -0.0000761600000000, 0.0006863500000000 ] - [ -0.0010460100000000, -0.0006972300000000, 0.0000652700000000 ] - [ -0.0010265400000000, -0.0006863500000000, 0.0000761600000000 ] - [ -0.0010460100000000, -0.0000652700000000, 0.0006972300000000 ] - [ 0.0007254400000000, 0.0001562300000000, -0.0001562300000000 ] - [ 0.0053119400000000, -0.0041871100000000, 0.0041871100000000 ] - [ 0.0053603000000000, -0.0042048100000000, 0.0042048100000000 ] - [ 0.0007232900000000, 0.0001550900000000, -0.0001550900000000 ] - [ 0.0004537500000000, -0.0001904600000000, 0.0001254300000000 ] - [ 0.0004676800000000, -0.0008377800000000, 0.0008377800000000 ] - [ 0.0031723900000000, -0.0013613800000000, -0.0001958900000000 ] - [ -0.0005268100000000, 0.0000475300000000, 0.0015984300000000 ] - [ -0.0005281900000000, -0.0015804000000000, -0.0000471500000000 ] - [ 0.0008602200000000, 0.0010530900000000, -0.0010530900000000 ] - [ 0.0031723900000000, 0.0001958900000000, 0.0013613800000000 ] - [ 0.0004537500000000, -0.0001254300000000, 0.0001904600000000 ] - [ 0.0031592900000000, 0.0002039200000000, 0.0011938300000000 ] - [ 0.0008710700000000, 0.0010618500000000, -0.0010618500000000 ] - [ 0.0004569400000000, -0.0001296200000000, 0.0001926700000000 ] - [ -0.0005268100000000, -0.0015984300000000, -0.0000475300000000 ] - [ -0.0005281900000000, 0.0000471500000000, 0.0015804000000000 ] - [ 0.0004610500000000, -0.0008305300000000, 0.0008305300000000 ] - [ 0.0004569400000000, -0.0001926700000000, 0.0001296200000000 ] - [ 0.0031592900000000, -0.0011938300000000, -0.0002039200000000 ] - [ -0.0003591300000000, -0.0000351200000000, 0.0000397000000000 ] - [ -0.0001187700000000, 0.0008297400000000, 0.0006050200000000 ] - [ -0.0003605700000000, -0.0000392700000000, 0.0000360600000000 ] - [ 0.0255624800000000, -0.0012372400000000, 0.0012372400000000 ] - [ 0.0000820400000000, 0.0001019800000000, -0.0001019800000000 ] - [ -0.0001129600000000, -0.0006108800000000, -0.0008368800000000 ] - [ -0.0026760700000000, -0.0003724000000000, 0.0000010600000000 ] - [ -0.0026689300000000, -0.0000061300000000, 0.0003723100000000 ] - [ -0.0026689300000000, -0.0003723100000000, 0.0000061300000000 ] - [ -0.0001187700000000, -0.0006050200000000, -0.0008297400000000 ] - [ -0.0026760700000000, -0.0000010600000000, 0.0003724000000000 ] - [ 0.0000781800000000, 0.0001024400000000, -0.0001024400000000 ] - [ 0.0270853100000000, -0.0012113800000000, 0.0012113800000000 ] - [ -0.0001129600000000, 0.0008368800000000, 0.0006108800000000 ] - [ -0.0003605700000000, -0.0000360600000000, 0.0000392700000000 ] - [ -0.0003591300000000, -0.0000397000000000, 0.0000351200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010326600000000, -0.0041930600000000, 0.0006913500000000 ] - [ 0.0053330100000000, -0.0000758000000000, -0.0000758000000000 ] - [ 0.0007227400000000, -0.0001546200000000, -0.0001546200000000 ] - [ -0.0010326600000000, 0.0006913500000000, -0.0041930600000000 ] - [ -0.0010326600000000, -0.0006913500000000, 0.0041930600000000 ] - [ 0.0007227400000000, 0.0001546200000000, 0.0001546200000000 ] - [ 0.0053330100000000, 0.0000758000000000, 0.0000758000000000 ] - [ -0.0010326600000000, 0.0041930600000000, -0.0006913500000000 ] - [ 0.0007234600000000, 0.0001568900000000, -0.0001568900000000 ] - [ -0.0010390900000000, -0.0006932400000000, -0.0041971200000000 ] - [ -0.0010390900000000, 0.0041971200000000, 0.0006932400000000 ] - [ 0.0053366300000000, 0.0000633500000000, -0.0000633500000000 ] - [ 0.0053366300000000, -0.0000633500000000, 0.0000633500000000 ] - [ -0.0010390900000000, -0.0041971200000000, -0.0006932400000000 ] - [ -0.0010390900000000, 0.0006932400000000, 0.0041971200000000 ] - [ 0.0007234600000000, -0.0001568900000000, 0.0001568900000000 ] - [ -0.0473560400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002262000000000, -0.0003721400000000, 0.0003721400000000 ] - [ -0.0021338600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002262000000000, 0.0003721400000000, -0.0003721400000000 ] - [ 0.0011309600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002259900000000, 0.0003695300000000, 0.0003695300000000 ] - [ 0.0011309600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002259900000000, -0.0003695300000000, -0.0003695300000000 ] - [ 0.0008622500000000, -0.0005136100000000, -0.0005075300000000 ] - [ -0.0009401800000000, -0.0002449100000000, 0.0007268300000000 ] - [ 0.0096386000000000, -0.0101271000000000, -0.0101271000000000 ] - [ -0.0004584300000000, 0.0000005800000000, -0.0000005800000000 ] - [ 0.0094776700000000, -0.0097896000000000, 0.0097896000000000 ] - [ 0.0008562900000000, -0.0005200500000000, 0.0005121200000000 ] - [ 0.0004100700000000, 0.0009976200000000, 0.0009976200000000 ] - [ 0.0008622500000000, 0.0005136100000000, 0.0005075300000000 ] - [ 0.0008622500000000, -0.0005075300000000, -0.0005136100000000 ] - [ -0.0009401800000000, -0.0007268300000000, 0.0002449100000000 ] - [ 0.0004100700000000, -0.0009976200000000, -0.0009976200000000 ] - [ -0.0017581400000000, -0.0002698300000000, 0.0002698300000000 ] - [ 0.0004178200000000, -0.0010015000000000, 0.0010015000000000 ] - [ 0.0008562900000000, -0.0005121200000000, 0.0005200500000000 ] - [ 0.0096386000000000, 0.0101271000000000, 0.0101271000000000 ] - [ 0.0008622500000000, 0.0005075300000000, 0.0005136100000000 ] - [ -0.0017477800000000, 0.0002758600000000, 0.0002758600000000 ] - [ 0.0094776700000000, 0.0097896000000000, -0.0097896000000000 ] - [ -0.0009474100000000, 0.0002521900000000, 0.0007333100000000 ] - [ 0.0008562900000000, 0.0005121200000000, -0.0005200500000000 ] - [ -0.0009401800000000, 0.0002449100000000, -0.0007268300000000 ] - [ -0.0017581400000000, 0.0002698300000000, -0.0002698300000000 ] - [ -0.0009474100000000, -0.0007333100000000, -0.0002521900000000 ] - [ -0.0017477800000000, -0.0002758600000000, -0.0002758600000000 ] - [ -0.0004522600000000, 0.0000054700000000, 0.0000054700000000 ] - [ 0.0004178200000000, 0.0010015000000000, -0.0010015000000000 ] - [ -0.0009474100000000, 0.0007333100000000, 0.0002521900000000 ] - [ 0.0008562900000000, 0.0005200500000000, -0.0005121200000000 ] - [ -0.0009401800000000, 0.0007268300000000, -0.0002449100000000 ] - [ -0.0004584300000000, -0.0000005800000000, 0.0000005800000000 ] - [ -0.0009474100000000, -0.0002521900000000, -0.0007333100000000 ] - [ -0.0004522600000000, -0.0000054700000000, -0.0000054700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004535500000000, -0.0003707700000000, -0.0000454400000000 ] - [ -0.0001098000000000, 0.0010568400000000, -0.0006094700000000 ] - [ -0.0005206700000000, 0.0000058700000000, 0.0001282800000000 ] - [ 0.0031540100000000, 0.0012806600000000, 0.0002051800000000 ] - [ 0.0031540100000000, 0.0002051800000000, 0.0012806600000000 ] - [ -0.0001098000000000, -0.0006094700000000, 0.0010568400000000 ] - [ -0.0005206700000000, 0.0001282800000000, 0.0000058700000000 ] - [ 0.0004535500000000, -0.0000454400000000, -0.0003707700000000 ] - [ -0.0003595600000000, -0.0000355800000000, -0.0000996100000000 ] - [ 0.0004564100000000, -0.0008308100000000, -0.0008308100000000 ] - [ 0.0000774300000000, 0.0000386800000000, 0.0000386800000000 ] - [ -0.0003595600000000, -0.0000996100000000, -0.0000355800000000 ] - [ -0.0026704700000000, -0.0001905800000000, 0.0015828800000000 ] - [ 0.0008569800000000, 0.0008306700000000, 0.0008306700000000 ] - [ 0.0255886700000000, 0.0012797100000000, 0.0012797100000000 ] - [ -0.0026704700000000, 0.0015828800000000, -0.0001905800000000 ] - [ 0.0008510500000000, -0.0005157100000000, 0.0002714800000000 ] - [ 0.0004213700000000, -0.0002508100000000, -0.0002508100000000 ] - [ 0.0008510500000000, 0.0002714800000000, -0.0005157100000000 ] - [ 0.0096559300000000, 0.0101443600000000, 0.0101443600000000 ] - [ -0.0017490100000000, -0.0005057600000000, -0.0005057600000000 ] - [ -0.0009425200000000, -0.0007274400000000, 0.0009928300000000 ] - [ -0.0004537300000000, 0.0000021500000000, 0.0000021500000000 ] - [ -0.0009425200000000, 0.0009928300000000, -0.0007274400000000 ] - [ -0.0594428200000000, -0.0150414100000000, -0.0150414100000000 ] - [ 0.0016263000000000, -0.0020107200000000, 0.0002045600000000 ] - [ -0.0006527500000000, -0.0001976100000000, 0.0004154700000000 ] - [ 0.0000780100000000, 0.0001982300000000, -0.0002922300000000 ] - [ 0.0016186700000000, -0.0004211200000000, -0.0026552200000000 ] - [ 0.0019746100000000, 0.0038813000000000, -0.0003169400000000 ] - [ 0.0004341700000000, -0.0004501400000000, 0.0002151200000000 ] - [ -0.0018404700000000, 0.0003356400000000, 0.0003356400000000 ] - [ -0.0001001200000000, 0.0002639200000000, 0.0002639200000000 ] - [ -0.0000075400000000, 0.0001332100000000, -0.0001587600000000 ] - [ -0.0006527500000000, 0.0004154700000000, -0.0001976100000000 ] - [ 0.0033519000000000, -0.0008895500000000, 0.0023892000000000 ] - [ -0.0000028700000000, 0.0001543600000000, 0.0001324400000000 ] - [ -0.0003429100000000, -0.0002890300000000, -0.0000215600000000 ] - [ 0.0004341700000000, 0.0002151200000000, -0.0004501400000000 ] - [ -0.0005502600000000, 0.0008764500000000, 0.0008764500000000 ] - [ 0.0013506900000000, 0.0002623100000000, 0.0001901000000000 ] - [ -0.0000028700000000, 0.0001324400000000, 0.0001543600000000 ] - [ 0.0003284900000000, 0.0001572100000000, 0.0001572100000000 ] - [ -0.0003429100000000, -0.0000215600000000, -0.0002890300000000 ] - [ 0.0016263000000000, 0.0002045600000000, -0.0020107200000000 ] - [ 0.0000780100000000, -0.0002922300000000, 0.0001982300000000 ] - [ 0.0002241700000000, 0.0000942500000000, 0.0000942500000000 ] - [ 0.0005358000000000, 0.0000203500000000, -0.0001959600000000 ] - [ 0.0013506900000000, 0.0001901000000000, 0.0002623100000000 ] - [ 0.0016186700000000, -0.0026552200000000, -0.0004211200000000 ] - [ 0.0003279100000000, -0.0001535300000000, -0.0001535300000000 ] - [ 0.0019746100000000, -0.0003169400000000, 0.0038813000000000 ] - [ -0.0000075400000000, -0.0001587600000000, 0.0001332100000000 ] - [ 0.0033519000000000, 0.0023892000000000, -0.0008895500000000 ] - [ 0.0065596800000000, -0.0004679200000000, -0.0004679200000000 ] - [ 0.0005358000000000, -0.0001959600000000, 0.0000203500000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004558400000000, 0.0003744000000000, 0.0000492900000000 ] - [ 0.0001223800000000, -0.0010564100000000, 0.0006061000000000 ] - [ 0.0005361200000000, -0.0000016900000000, -0.0001276100000000 ] - [ -0.0031775000000000, -0.0011689200000000, -0.0001931900000000 ] - [ -0.0031775000000000, -0.0001931900000000, -0.0011689200000000 ] - [ 0.0001223800000000, 0.0006061000000000, -0.0010564100000000 ] - [ 0.0005361200000000, -0.0001276100000000, -0.0000016900000000 ] - [ -0.0004558400000000, 0.0000492900000000, 0.0003744000000000 ] - [ 0.0003588700000000, 0.0000353300000000, 0.0001045600000000 ] - [ -0.0004726000000000, 0.0008372700000000, 0.0008372700000000 ] - [ -0.0000838100000000, -0.0000404100000000, -0.0000404100000000 ] - [ 0.0003588700000000, 0.0001045600000000, 0.0000353300000000 ] - [ 0.0026743400000000, 0.0001912400000000, -0.0015962600000000 ] - [ -0.0008729500000000, -0.0008351900000000, -0.0008351900000000 ] - [ -0.0270622800000000, -0.0012751000000000, -0.0012751000000000 ] - [ 0.0026743400000000, -0.0015962600000000, 0.0001912400000000 ] - [ -0.0008661000000000, 0.0005177200000000, -0.0002732000000000 ] - [ -0.0004077200000000, 0.0002465600000000, 0.0002465600000000 ] - [ -0.0008661000000000, -0.0002732000000000, 0.0005177200000000 ] - [ -0.0094615200000000, -0.0097730500000000, -0.0097730500000000 ] - [ 0.0017554500000000, 0.0005148000000000, 0.0005148000000000 ] - [ 0.0009450500000000, 0.0007332800000000, -0.0010057900000000 ] - [ 0.0004566900000000, -0.0000028700000000, -0.0000028700000000 ] - [ 0.0009450500000000, -0.0010057900000000, 0.0007332800000000 ] - [ 0.0608580700000000, 0.0145143100000000, 0.0145143100000000 ] - [ -0.0016181000000000, 0.0019770700000000, -0.0001988600000000 ] - [ 0.0006499600000000, 0.0002059400000000, -0.0004298600000000 ] - [ -0.0000818900000000, -0.0001984100000000, 0.0002919400000000 ] - [ -0.0016251200000000, 0.0004243500000000, 0.0026793700000000 ] - [ -0.0019944500000000, -0.0039272200000000, 0.0003255400000000 ] - [ -0.0004368700000000, 0.0004930500000000, -0.0002147200000000 ] - [ 0.0018446700000000, -0.0003061100000000, -0.0003061100000000 ] - [ 0.0001004400000000, -0.0002657400000000, -0.0002657400000000 ] - [ -0.0000000800000000, -0.0001345900000000, 0.0001602300000000 ] - [ 0.0006499600000000, -0.0004298600000000, 0.0002059400000000 ] - [ -0.0033432300000000, 0.0008763900000000, -0.0023634800000000 ] - [ 0.0000044900000000, -0.0001521800000000, -0.0001352300000000 ] - [ 0.0003514500000000, 0.0002950500000000, 0.0000177300000000 ] - [ -0.0004368700000000, -0.0002147200000000, 0.0004930500000000 ] - [ 0.0005598800000000, -0.0008893400000000, -0.0008893400000000 ] - [ -0.0013596600000000, -0.0002673000000000, -0.0001938900000000 ] - [ 0.0000044900000000, -0.0001352300000000, -0.0001521800000000 ] - [ -0.0003253000000000, -0.0001616700000000, -0.0001616700000000 ] - [ 0.0003514500000000, 0.0000177300000000, 0.0002950500000000 ] - [ -0.0016181000000000, -0.0001988600000000, 0.0019770700000000 ] - [ -0.0000818900000000, 0.0002919400000000, -0.0001984100000000 ] - [ -0.0002221400000000, -0.0000930000000000, -0.0000930000000000 ] - [ -0.0005425200000000, -0.0000191900000000, 0.0002009200000000 ] - [ -0.0013596600000000, -0.0001938900000000, -0.0002673000000000 ] - [ -0.0016251200000000, 0.0026793700000000, 0.0004243500000000 ] - [ -0.0003258200000000, 0.0001534500000000, 0.0001534500000000 ] - [ -0.0019944500000000, 0.0003255400000000, -0.0039272200000000 ] - [ -0.0000000800000000, 0.0001602300000000, -0.0001345900000000 ] - [ -0.0033432300000000, -0.0023634800000000, 0.0008763900000000 ] - [ -0.0066236700000000, 0.0004746200000000, 0.0004746200000000 ] - [ -0.0005425200000000, 0.0002009200000000, -0.0000191900000000 ]