# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6bcc653b-e1c5-4182-ae97-2ca905826501/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 Hf3N4 / Fd-3m (227) / materials id 755988](https://mdr.nims.go.jp/datasets/37f2a80e-807f-4494-a70f-c2db277cd000) ## 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, 4.492461315000000, 4.492461315000000 ] # a - [ 4.492461315000000, 0.000000000000000, 4.492461315000000 ] # b - [ 4.492461315000000, 4.492461315000000, 0.000000000000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 178.490000 - symbol: Hf # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 178.490000 - symbol: Hf # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 178.490000 - symbol: Hf # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 178.490000 - symbol: Hf # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 178.490000 - symbol: N # 7 coordinates: [ 0.867140640000000, 0.867140640000000, 0.398578080000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.867140640000000, 0.867140640000000, 0.867140640000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.867140640000000, 0.398578080000000, 0.867140640000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.398578080000000, 0.867140640000000, 0.867140640000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.851421920000000, 0.382859360000000, 0.382859360000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.382859360000000, 0.851421920000000, 0.382859360000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.382859360000000, 0.382859360000000, 0.851421920000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.382859360000000, 0.382859360000000, 0.382859360000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.111297563838900, 0.111297563838900, 0.111297563838900 ] # a* - [ 0.111297563838900, -0.111297563838900, 0.111297563838900 ] # b* - [ 0.111297563838900, 0.111297563838900, -0.111297563838900 ] # c*unit_cell: lattice: - [ 8.984922630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.984922630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.984922630000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: Hf # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 6 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 178.490000 reduced_to: 6 - symbol: Hf # 7 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 8 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 10 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: Hf # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 12 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 178.490000 reduced_to: 6 - symbol: Hf # 13 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 14 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: Hf # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 18 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 178.490000 reduced_to: 6 - symbol: Hf # 19 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 20 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 22 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: Hf # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 24 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 178.490000 reduced_to: 6 - symbol: N # 25 coordinates: [ 0.132859360000000, 0.632859360000000, 0.367140640000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.367140640000000, 0.867140640000000, 0.367140640000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.132859360000000, 0.867140640000000, 0.132859360000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.367140640000000, 0.632859360000000, 0.132859360000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.382859360000000, 0.617140640000000, 0.617140640000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.617140640000000, 0.382859360000000, 0.617140640000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.617140640000000, 0.617140640000000, 0.382859360000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.382859360000000, 0.382859360000000, 0.382859360000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.132859360000000, 0.132859360000000, 0.867140640000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 34 coordinates: [ 0.367140640000000, 0.367140640000000, 0.867140640000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 35 coordinates: [ 0.132859360000000, 0.367140640000000, 0.632859360000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 36 coordinates: [ 0.367140640000000, 0.132859360000000, 0.632859360000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 37 coordinates: [ 0.382859360000000, 0.117140640000000, 0.117140640000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 38 coordinates: [ 0.617140640000000, 0.882859360000000, 0.117140640000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 39 coordinates: [ 0.617140640000000, 0.117140640000000, 0.882859360000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 40 coordinates: [ 0.382859360000000, 0.882859360000000, 0.882859360000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 41 coordinates: [ 0.632859360000000, 0.632859360000000, 0.867140640000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 42 coordinates: [ 0.867140640000000, 0.867140640000000, 0.867140640000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 43 coordinates: [ 0.632859360000000, 0.867140640000000, 0.632859360000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 44 coordinates: [ 0.867140640000000, 0.632859360000000, 0.632859360000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 45 coordinates: [ 0.882859360000000, 0.617140640000000, 0.117140640000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 46 coordinates: [ 0.117140640000000, 0.382859360000000, 0.117140640000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 47 coordinates: [ 0.117140640000000, 0.617140640000000, 0.882859360000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 48 coordinates: [ 0.882859360000000, 0.382859360000000, 0.882859360000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 49 coordinates: [ 0.632859360000000, 0.132859360000000, 0.367140640000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 50 coordinates: [ 0.867140640000000, 0.367140640000000, 0.367140640000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 51 coordinates: [ 0.632859360000000, 0.367140640000000, 0.132859360000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 52 coordinates: [ 0.867140640000000, 0.132859360000000, 0.132859360000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 53 coordinates: [ 0.882859360000000, 0.117140640000000, 0.617140640000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 54 coordinates: [ 0.117140640000000, 0.882859360000000, 0.617140640000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 55 coordinates: [ 0.117140640000000, 0.117140640000000, 0.382859360000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 56 coordinates: [ 0.882859360000000, 0.882859360000000, 0.382859360000000 ] mass: 14.006700 reduced_to: 32supercell: lattice: - [ 8.984922630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.984922630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.984922630000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: Hf # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 6 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 178.490000 reduced_to: 6 - symbol: Hf # 7 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 8 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 10 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: Hf # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 12 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 178.490000 reduced_to: 6 - symbol: Hf # 13 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 14 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: Hf # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 18 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 178.490000 reduced_to: 6 - symbol: Hf # 19 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 20 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 22 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: Hf # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 24 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 178.490000 reduced_to: 6 - symbol: N # 25 coordinates: [ 0.132859360000000, 0.632859360000000, 0.367140640000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.367140640000000, 0.867140640000000, 0.367140640000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.132859360000000, 0.867140640000000, 0.132859360000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.367140640000000, 0.632859360000000, 0.132859360000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.382859360000000, 0.617140640000000, 0.617140640000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.617140640000000, 0.382859360000000, 0.617140640000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.617140640000000, 0.617140640000000, 0.382859360000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.382859360000000, 0.382859360000000, 0.382859360000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.132859360000000, 0.132859360000000, 0.867140640000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 34 coordinates: [ 0.367140640000000, 0.367140640000000, 0.867140640000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 35 coordinates: [ 0.132859360000000, 0.367140640000000, 0.632859360000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 36 coordinates: [ 0.367140640000000, 0.132859360000000, 0.632859360000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 37 coordinates: [ 0.382859360000000, 0.117140640000000, 0.117140640000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 38 coordinates: [ 0.617140640000000, 0.882859360000000, 0.117140640000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 39 coordinates: [ 0.617140640000000, 0.117140640000000, 0.882859360000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 40 coordinates: [ 0.382859360000000, 0.882859360000000, 0.882859360000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 41 coordinates: [ 0.632859360000000, 0.632859360000000, 0.867140640000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 42 coordinates: [ 0.867140640000000, 0.867140640000000, 0.867140640000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 43 coordinates: [ 0.632859360000000, 0.867140640000000, 0.632859360000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 44 coordinates: [ 0.867140640000000, 0.632859360000000, 0.632859360000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 45 coordinates: [ 0.882859360000000, 0.617140640000000, 0.117140640000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 46 coordinates: [ 0.117140640000000, 0.382859360000000, 0.117140640000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 47 coordinates: [ 0.117140640000000, 0.617140640000000, 0.882859360000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 48 coordinates: [ 0.882859360000000, 0.382859360000000, 0.882859360000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 49 coordinates: [ 0.632859360000000, 0.132859360000000, 0.367140640000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 50 coordinates: [ 0.867140640000000, 0.367140640000000, 0.367140640000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 51 coordinates: [ 0.632859360000000, 0.367140640000000, 0.132859360000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 52 coordinates: [ 0.867140640000000, 0.132859360000000, 0.132859360000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 53 coordinates: [ 0.882859360000000, 0.117140640000000, 0.617140640000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 54 coordinates: [ 0.117140640000000, 0.882859360000000, 0.617140640000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 55 coordinates: [ 0.117140640000000, 0.117140640000000, 0.382859360000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 56 coordinates: [ 0.882859360000000, 0.882859360000000, 0.382859360000000 ] mass: 14.006700 reduced_to: 32displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1742656700000000, -0.0350032200000000, 0.0350032200000000 ] - [ 0.0229929200000000, -0.0002529000000000, -0.0492491200000000 ] - [ -0.0040373000000000, -0.0038306500000000, -0.0002584600000000 ] - [ 0.0000102600000000, -0.0008239500000000, 0.0010550100000000 ] - [ -0.0040969900000000, 0.0002284500000000, 0.0037833800000000 ] - [ -0.0087467200000000, 0.0001523900000000, -0.0001523900000000 ] - [ -0.0022940100000000, -0.0003291400000000, 0.0003291400000000 ] - [ -0.0000268200000000, -0.0010598900000000, 0.0008291900000000 ] - [ -0.0040373000000000, 0.0002584600000000, 0.0038306500000000 ] - [ 0.0227702200000000, 0.0486577700000000, 0.0002422800000000 ] - [ -0.0040969900000000, -0.0037833800000000, -0.0002284500000000 ] - [ -0.0087597900000000, 0.0003412900000000, -0.0003412900000000 ] - [ 0.0047666000000000, -0.0003286400000000, 0.0013373800000000 ] - [ 0.0227702200000000, -0.0002422800000000, -0.0486577700000000 ] - [ 0.0029904800000000, 0.0001878900000000, -0.0001878900000000 ] - [ 0.0229929200000000, 0.0492491200000000, 0.0002529000000000 ] - [ 0.0237226600000000, -0.0132964100000000, 0.0132964100000000 ] - [ 0.0065325700000000, 0.0010637600000000, -0.0010496200000000 ] - [ 0.0047666000000000, -0.0013373800000000, 0.0003286400000000 ] - [ 0.0000102600000000, -0.0010550100000000, 0.0008239500000000 ] - [ 0.0239764400000000, -0.0134161100000000, 0.0134161100000000 ] - [ -0.0000268200000000, -0.0008291900000000, 0.0010598900000000 ] - [ 0.0030004600000000, 0.0001867400000000, -0.0001867400000000 ] - [ 0.0065325700000000, 0.0010496200000000, -0.0010637600000000 ] - [ 0.0045587700000000, 0.0038053200000000, -0.0038053200000000 ] - [ 0.0015955500000000, -0.0000807800000000, 0.0000728200000000 ] - [ 0.0006480100000000, 0.0007484900000000, -0.0007484900000000 ] - [ 0.0015955500000000, -0.0000728200000000, 0.0000807800000000 ] - [ 0.0158474800000000, -0.0065330700000000, -0.0011543100000000 ] - [ 0.0171274600000000, 0.0014145100000000, -0.0014145100000000 ] - [ 0.0008437300000000, -0.0042040600000000, 0.0042040600000000 ] - [ 0.0158474800000000, 0.0011543100000000, 0.0065330700000000 ] - [ 0.0007846000000000, -0.0041937200000000, 0.0041937200000000 ] - [ 0.0158687200000000, 0.0012096800000000, 0.0062560900000000 ] - [ 0.0134506800000000, 0.0013014100000000, -0.0013014100000000 ] - [ 0.0158687200000000, -0.0062560900000000, -0.0012096800000000 ] - [ 0.0016093300000000, -0.0000775800000000, 0.0001015200000000 ] - [ 0.0006867500000000, 0.0007332800000000, -0.0007332800000000 ] - [ 0.0046369100000000, 0.0038547100000000, -0.0038547100000000 ] - [ 0.0016093300000000, -0.0001015200000000, 0.0000775800000000 ] - [ -0.0014396600000000, -0.0029898500000000, -0.0043501900000000 ] - [ -0.0019930500000000, -0.0003139700000000, -0.0002951400000000 ] - [ -0.0023280100000000, -0.0057593600000000, 0.0008657200000000 ] - [ -0.0117087100000000, -0.0001615700000000, 0.0038457800000000 ] - [ -0.0020148300000000, 0.0003108900000000, 0.0003227300000000 ] - [ -0.0023255100000000, -0.0008684200000000, 0.0056867200000000 ] - [ -0.0014344700000000, 0.0043276400000000, 0.0029386700000000 ] - [ -0.0117686800000000, -0.0038910000000000, 0.0001295200000000 ] - [ -0.0014396600000000, 0.0043501900000000, 0.0029898500000000 ] - [ -0.0117087100000000, -0.0038457800000000, 0.0001615700000000 ] - [ -0.0023280100000000, -0.0008657200000000, 0.0057593600000000 ] - [ -0.0019930500000000, 0.0002951400000000, 0.0003139700000000 ] - [ -0.0117686800000000, -0.0001295200000000, 0.0038910000000000 ] - [ -0.0023255100000000, -0.0056867200000000, 0.0008684200000000 ] - [ -0.0014344700000000, -0.0029386700000000, -0.0043276400000000 ] - [ -0.0020148300000000, -0.0003227300000000, -0.0003108900000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0040663900000000, -0.0133132200000000, -0.0002602500000000 ] - [ 0.0029840200000000, -0.0001810200000000, -0.0001810200000000 ] - [ -0.2232481000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0040700300000000, 0.0002258100000000, -0.0133949600000000 ] - [ 0.0031742400000000, -0.0062535600000000, 0.0062535600000000 ] - [ -0.0040663900000000, -0.0002602500000000, -0.0133132200000000 ] - [ -0.0040663900000000, 0.0002602500000000, 0.0133132200000000 ] - [ 0.0238352100000000, 0.0038728300000000, 0.0038728300000000 ] - [ -0.0050682400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0040700300000000, -0.0133949600000000, 0.0002258100000000 ] - [ 0.0031742400000000, 0.0062535600000000, -0.0062535600000000 ] - [ -0.0040663900000000, 0.0133132200000000, 0.0002602500000000 ] - [ 0.0030083800000000, 0.0001913100000000, -0.0001913100000000 ] - [ -0.0040700300000000, 0.0133949600000000, -0.0002258100000000 ] - [ 0.0040320700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0238352100000000, -0.0038728300000000, -0.0038728300000000 ] - [ 0.0032186800000000, 0.0061928000000000, 0.0061928000000000 ] - [ 0.0238605900000000, 0.0037412600000000, -0.0037412600000000 ] - [ 0.0238605900000000, -0.0037412600000000, 0.0037412600000000 ] - [ -0.0040700300000000, -0.0002258100000000, 0.0133949600000000 ] - [ 0.0040320700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029840200000000, 0.0001810200000000, 0.0001810200000000 ] - [ 0.0032186800000000, -0.0061928000000000, -0.0061928000000000 ] - [ 0.0030083800000000, -0.0001913100000000, 0.0001913100000000 ] - [ 0.0047792400000000, -0.0023416000000000, 0.0003134600000000 ] - [ 0.0048166400000000, -0.0023136900000000, -0.0002688800000000 ] - [ 0.0047792400000000, 0.0023416000000000, -0.0003134600000000 ] - [ 0.0048166400000000, 0.0023136900000000, 0.0002688800000000 ] - [ 0.0436155400000000, -0.0294884400000000, -0.0294884400000000 ] - [ -0.0032099900000000, 0.0022785300000000, 0.0001997600000000 ] - [ -0.0032099900000000, 0.0001997600000000, 0.0022785300000000 ] - [ 0.0005976300000000, 0.0033528400000000, 0.0033528400000000 ] - [ 0.0047792400000000, -0.0003134600000000, 0.0023416000000000 ] - [ 0.0048166400000000, -0.0002688800000000, -0.0023136900000000 ] - [ 0.0047792400000000, 0.0003134600000000, -0.0023416000000000 ] - [ 0.0048166400000000, 0.0002688800000000, 0.0023136900000000 ] - [ 0.0005976300000000, -0.0033528400000000, -0.0033528400000000 ] - [ -0.0032099900000000, -0.0001997600000000, -0.0022785300000000 ] - [ -0.0032099900000000, -0.0022785300000000, -0.0001997600000000 ] - [ 0.0436155400000000, 0.0294884400000000, 0.0294884400000000 ] - [ -0.0112265900000000, 0.0012803200000000, -0.0012803200000000 ] - [ -0.0111012000000000, 0.0012595200000000, 0.0012595200000000 ] - [ -0.0112265900000000, -0.0012803200000000, 0.0012803200000000 ] - [ -0.0111012000000000, -0.0012595200000000, -0.0012595200000000 ] - [ -0.0032618000000000, -0.0001688000000000, 0.0022941200000000 ] - [ 0.0006101600000000, -0.0033922400000000, 0.0033922400000000 ] - [ 0.0424596700000000, 0.0280992100000000, -0.0280992100000000 ] - [ -0.0032618000000000, -0.0022941200000000, 0.0001688000000000 ] - [ -0.0024541600000000, -0.0005361000000000, 0.0005361000000000 ] - [ -0.0024314300000000, -0.0005097800000000, -0.0005097800000000 ] - [ -0.0024541600000000, 0.0005361000000000, -0.0005361000000000 ] - [ -0.0024314300000000, 0.0005097800000000, 0.0005097800000000 ] - [ -0.0032618000000000, 0.0022941200000000, -0.0001688000000000 ] - [ 0.0424596700000000, -0.0280992100000000, 0.0280992100000000 ] - [ 0.0006101600000000, 0.0033922400000000, -0.0033922400000000 ] - [ -0.0032618000000000, 0.0001688000000000, -0.0022941200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0046095700000000, 0.0043496500000000, -0.0043496500000000 ] - [ -0.0117521500000000, 0.0057618600000000, 0.0000920400000000 ] - [ 0.0048467000000000, -0.0023360400000000, -0.0012633600000000 ] - [ 0.0159049900000000, 0.0011647000000000, 0.0013341800000000 ] - [ -0.0032358100000000, 0.0033852100000000, 0.0022951600000000 ] - [ 0.0170332100000000, 0.0063957000000000, -0.0063957000000000 ] - [ 0.0008420900000000, -0.0042166800000000, 0.0042166800000000 ] - [ -0.0020093400000000, -0.0007487700000000, 0.0003222200000000 ] - [ 0.0048467000000000, 0.0012633600000000, 0.0023360400000000 ] - [ 0.0016116900000000, -0.0038390100000000, -0.0008473900000000 ] - [ -0.0032358100000000, -0.0022951600000000, -0.0033852100000000 ] - [ 0.0006803500000000, -0.0002983900000000, 0.0002983900000000 ] - [ -0.0014694400000000, -0.0029606300000000, -0.0038225700000000 ] - [ 0.0016116900000000, 0.0008473900000000, 0.0038390100000000 ] - [ -0.0111565300000000, -0.0003244200000000, 0.0003244200000000 ] - [ -0.0117521500000000, -0.0000920400000000, -0.0057618600000000 ] - [ 0.0425365800000000, 0.0281730100000000, -0.0281730100000000 ] - [ -0.0023575600000000, 0.0000712900000000, -0.0001443000000000 ] - [ -0.0014694400000000, 0.0038225700000000, 0.0029606300000000 ] - [ 0.0159049900000000, -0.0013341800000000, -0.0011647000000000 ] - [ -0.0024517700000000, -0.0005167600000000, 0.0005167600000000 ] - [ -0.0020093400000000, -0.0003222200000000, 0.0007487700000000 ] - [ 0.0005860200000000, 0.0001877200000000, -0.0001877200000000 ] - [ -0.0023575600000000, 0.0001443000000000, -0.0000712900000000 ] - [ -0.1447107600000000, -0.0321075600000000, 0.0321075600000000 ] - [ 0.0090498700000000, 0.0162486400000000, -0.0004749100000000 ] - [ -0.0055170100000000, -0.0005151400000000, 0.0005151400000000 ] - [ 0.0090498700000000, 0.0004749100000000, -0.0162486400000000 ] - [ 0.0067680200000000, -0.0018222000000000, 0.0137068000000000 ] - [ 0.0024022700000000, -0.0009671700000000, 0.0009671700000000 ] - [ 0.0281725200000000, -0.0011250100000000, 0.0011250100000000 ] - [ 0.0067680200000000, -0.0137068000000000, 0.0018222000000000 ] - [ -0.0007082200000000, 0.0005102500000000, -0.0005102500000000 ] - [ -0.0025545300000000, -0.0011399800000000, -0.0008398600000000 ] - [ -0.0147586600000000, 0.0075442900000000, -0.0075442900000000 ] - [ -0.0025545300000000, 0.0008398600000000, 0.0011399800000000 ] - [ 0.0002279200000000, 0.0009637100000000, -0.0008370200000000 ] - [ 0.0023935100000000, 0.0003724800000000, -0.0003724800000000 ] - [ 0.0006264200000000, 0.0004358000000000, -0.0004358000000000 ] - [ 0.0002279200000000, 0.0008370200000000, -0.0009637100000000 ] - [ 0.0041037700000000, 0.0005157900000000, 0.0007836800000000 ] - [ 0.0007511200000000, -0.0011297700000000, -0.0005587900000000 ] - [ 0.0036455800000000, -0.0008403600000000, 0.0005661800000000 ] - [ 0.0127035900000000, -0.0075833400000000, -0.0050127900000000 ] - [ 0.0067793300000000, 0.0002860600000000, 0.0081264100000000 ] - [ -0.0044642000000000, 0.0018757400000000, 0.0003368900000000 ] - [ 0.0009118200000000, -0.0012750900000000, 0.0012037600000000 ] - [ 0.0002488400000000, 0.0008412600000000, 0.0003705200000000 ] - [ 0.0041037700000000, -0.0007836800000000, -0.0005157900000000 ] - [ 0.0127035900000000, 0.0050127900000000, 0.0075833400000000 ] - [ 0.0036455800000000, -0.0005661800000000, 0.0008403600000000 ] - [ 0.0007511200000000, 0.0005587900000000, 0.0011297700000000 ] - [ 0.0002488400000000, -0.0003705200000000, -0.0008412600000000 ] - [ -0.0044642000000000, -0.0003368900000000, -0.0018757400000000 ] - [ 0.0009118200000000, -0.0012037600000000, 0.0012750900000000 ] - [ 0.0067793300000000, -0.0081264100000000, -0.0002860600000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0045865500000000, -0.0043289900000000, 0.0043289900000000 ] - [ 0.0117265000000000, -0.0056857100000000, -0.0000918600000000 ] - [ -0.0047478800000000, 0.0023206500000000, 0.0012748600000000 ] - [ -0.0158080600000000, -0.0011983100000000, -0.0013788300000000 ] - [ 0.0032355100000000, -0.0033609400000000, -0.0022761700000000 ] - [ -0.0135317800000000, -0.0063923500000000, 0.0063923500000000 ] - [ -0.0007869500000000, 0.0041809300000000, -0.0041809300000000 ] - [ 0.0019983700000000, 0.0007310700000000, -0.0003157300000000 ] - [ -0.0047478800000000, -0.0012748600000000, -0.0023206500000000 ] - [ -0.0015909100000000, 0.0038980200000000, 0.0008867900000000 ] - [ 0.0032355100000000, 0.0022761700000000, 0.0033609400000000 ] - [ -0.0006560500000000, 0.0003091700000000, -0.0003091700000000 ] - [ 0.0014038000000000, 0.0029680300000000, 0.0038372500000000 ] - [ -0.0015909100000000, -0.0008867900000000, -0.0038980200000000 ] - [ 0.0111691100000000, 0.0002585800000000, -0.0002585800000000 ] - [ 0.0117265000000000, 0.0000918600000000, 0.0056857100000000 ] - [ -0.0435338700000000, -0.0294084400000000, 0.0294084400000000 ] - [ 0.0022951800000000, -0.0000778500000000, 0.0001470600000000 ] - [ 0.0014038000000000, -0.0038372500000000, -0.0029680300000000 ] - [ -0.0158080600000000, 0.0013788300000000, 0.0011983100000000 ] - [ 0.0024347600000000, 0.0005298400000000, -0.0005298400000000 ] - [ 0.0019983700000000, 0.0003157300000000, -0.0007310700000000 ] - [ -0.0006224800000000, -0.0001814800000000, 0.0001814800000000 ] - [ 0.0022951800000000, -0.0001470600000000, 0.0000778500000000 ] - [ 0.1413636600000000, 0.0335990300000000, -0.0335990300000000 ] - [ -0.0089840500000000, -0.0160148300000000, 0.0004810700000000 ] - [ 0.0054816800000000, 0.0004414200000000, -0.0004414200000000 ] - [ -0.0089840500000000, -0.0004810700000000, 0.0160148300000000 ] - [ -0.0068027300000000, 0.0018446000000000, -0.0135062500000000 ] - [ -0.0023769500000000, 0.0009331000000000, -0.0009331000000000 ] - [ -0.0277566300000000, 0.0011209000000000, -0.0011209000000000 ] - [ -0.0068027300000000, 0.0135062500000000, -0.0018446000000000 ] - [ 0.0006726200000000, -0.0005295600000000, 0.0005295600000000 ] - [ 0.0025477400000000, 0.0011460000000000, 0.0008665300000000 ] - [ 0.0148401100000000, -0.0075851700000000, 0.0075851700000000 ] - [ 0.0025477400000000, -0.0008665300000000, -0.0011460000000000 ] - [ -0.0002692800000000, -0.0009359300000000, 0.0008554400000000 ] - [ -0.0023856600000000, -0.0003736000000000, 0.0003736000000000 ] - [ -0.0006098800000000, -0.0004162300000000, 0.0004162300000000 ] - [ -0.0002692800000000, -0.0008554400000000, 0.0009359300000000 ] - [ -0.0041031200000000, -0.0005237700000000, -0.0007530700000000 ] - [ -0.0007070200000000, 0.0011569500000000, 0.0005775900000000 ] - [ -0.0036430800000000, 0.0008659200000000, -0.0005707300000000 ] - [ -0.0126755900000000, 0.0075459100000000, 0.0050230100000000 ] - [ -0.0067918600000000, -0.0002867900000000, -0.0081938100000000 ] - [ 0.0045002400000000, -0.0017907800000000, -0.0002359200000000 ] - [ -0.0008929500000000, 0.0013013000000000, -0.0010426400000000 ] - [ -0.0002483800000000, -0.0008515500000000, -0.0003754100000000 ] - [ -0.0041031200000000, 0.0007530700000000, 0.0005237700000000 ] - [ -0.0126755900000000, -0.0050230100000000, -0.0075459100000000 ] - [ -0.0036430800000000, 0.0005707300000000, -0.0008659200000000 ] - [ -0.0007070200000000, -0.0005775900000000, -0.0011569500000000 ] - [ -0.0002483800000000, 0.0003754100000000, 0.0008515500000000 ] - [ 0.0045002400000000, 0.0002359200000000, 0.0017907800000000 ] - [ -0.0008929500000000, 0.0010426400000000, -0.0013013000000000 ] - [ -0.0067918600000000, 0.0081938100000000, 0.0002867900000000 ]