# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40dbce4b-23ba-484b-b7b8-0ecba7e0c3dc/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 Cs2SeCl6 / Fm-3m (225) / materials id 27830](https://mdr.nims.go.jp/datasets/82055329-00e7-42dd-b2b2-4f7f0e65496f) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"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, 5.130401350000000, 5.130401350000000 ] # a - [ 5.130401350000000, 0.000000000000000, 5.130401350000000 ] # b - [ 5.130401350000000, 5.130401350000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.765205660000000, 0.234794340000000, 0.234794340000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.234794340000000, 0.234794340000000, 0.765205660000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.765205660000000, 0.765205660000000, 0.234794340000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.234794340000000, 0.765205660000000, 0.765205660000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.765205660000000, 0.234794340000000, 0.765205660000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.234794340000000, 0.765205660000000, 0.234794340000000 ] mass: 35.453000 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.097458262207888, 0.097458262207888, 0.097458262207888 ] # a* - [ 0.097458262207888, -0.097458262207888, 0.097458262207888 ] # b* - [ 0.097458262207888, 0.097458262207888, -0.097458262207888 ] # c*unit_cell: lattice: - [ 10.260802699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.260802699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.260802699999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.234794340000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.734794340000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.265205660000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.765205660000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.265205660000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.234794340000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.234794340000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.234794340000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.765205660000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.765205660000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.765205660000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.734794340000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.734794340000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234794340000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765205660000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.265205660000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.265205660000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.234794340000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.734794340000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.734794340000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.265205660000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.265205660000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.765205660000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.734794340000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30supercell: lattice: - [ 10.260802699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.260802699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.260802699999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.234794340000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.734794340000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.265205660000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.765205660000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.265205660000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.234794340000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.234794340000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.234794340000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.765205660000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.765205660000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.765205660000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.734794340000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.734794340000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234794340000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765205660000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.265205660000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.265205660000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.234794340000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.734794340000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.734794340000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.265205660000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.265205660000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.765205660000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.734794340000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000093500000000, -0.0176805400000000, 0.0000000000000000 ] - [ 0.0000004800000000, -0.0001215200000000, -0.0000054500000000 ] - [ 0.0000004800000000, -0.0001215200000000, 0.0000054500000000 ] - [ 0.0000518900000000, -0.0006264900000000, 0.0000000000000000 ] - [ 0.0003834500000000, 0.0006359000000000, 0.0000000000000000 ] - [ 0.0000946300000000, -0.0002785800000000, 0.0000000000000000 ] - [ -0.0000077200000000, 0.0004556200000000, 0.0000000000000000 ] - [ 0.0000008500000000, 0.0001431900000000, -0.0000058300000000 ] - [ 0.0000008500000000, 0.0001431900000000, 0.0000058300000000 ] - [ 0.0000037400000000, 0.0000616500000000, 0.0000000000000000 ] - [ -0.0000925400000000, -0.0002680600000000, 0.0000000000000000 ] - [ -0.0003766900000000, 0.0006245500000000, 0.0000000000000000 ] - [ -0.0000028800000000, -0.0000655400000000, 0.0000000000000000 ] - [ 0.0000035300000000, -0.0007817900000000, -0.0000168800000000 ] - [ 0.0000035300000000, -0.0007817900000000, 0.0000168800000000 ] - [ 0.0000061400000000, -0.0002174200000000, 0.0000000000000000 ] - [ -0.0000946800000000, 0.0002555100000000, 0.0000000000000000 ] - [ -0.0058440300000000, 0.0003078200000000, 0.0000000000000000 ] - [ -0.0000044700000000, 0.0001703000000000, 0.0000000000000000 ] - [ -0.0000008600000000, 0.0001432000000000, -0.0000052000000000 ] - [ -0.0000008600000000, 0.0001432000000000, 0.0000052000000000 ] - [ 0.0000069500000000, 0.0003118000000000, 0.0000000000000000 ] - [ 0.0057308900000000, 0.0002693800000000, 0.0000000000000000 ] - [ 0.0000924900000000, 0.0002464200000000, 0.0000000000000000 ] - [ 0.0000463000000000, 0.0134493100000000, 0.0000000000000000 ] - [ 0.0000050600000000, -0.0005543800000000, 0.0000000000000000 ] - [ -0.0000017000000000, 0.0005834500000000, 0.0000000000000000 ] - [ -0.0000015600000000, -0.0009003500000000, 0.0000000000000000 ] - [ 0.0000964800000000, 0.0000168200000000, -0.0001438700000000 ] - [ -0.0001760000000000, 0.0011205200000000, 0.0008946700000000 ] - [ -0.0000972700000000, 0.0000100000000000, -0.0001483400000000 ] - [ 0.0001798300000000, 0.0010794100000000, 0.0008453700000000 ] - [ -0.0001760000000000, 0.0011205200000000, -0.0008946700000000 ] - [ 0.0000964800000000, 0.0000168200000000, 0.0001438700000000 ] - [ 0.0001798300000000, 0.0010794100000000, -0.0008453700000000 ] - [ -0.0000972700000000, 0.0000100000000000, 0.0001483400000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0624705800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006292100000000, 0.0000000000000000, -0.0007031900000000 ] - [ 0.0006292100000000, 0.0000000000000000, 0.0007031900000000 ] - [ 0.0172850000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006292100000000, 0.0007031900000000, 0.0000000000000000 ] - [ 0.0002479900000000, 0.0000786900000000, 0.0000000000000000 ] - [ -0.0006722700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002479900000000, 0.0000000000000000, 0.0000786900000000 ] - [ 0.0002479900000000, 0.0000000000000000, -0.0000786900000000 ] - [ -0.0003698800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002479900000000, -0.0000786900000000, 0.0000000000000000 ] - [ 0.0006292100000000, -0.0007031900000000, 0.0000000000000000 ] - [ 0.0008944700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002819500000000, 0.0000000000000000, -0.0042559200000000 ] - [ 0.0002819500000000, 0.0000000000000000, 0.0042559200000000 ] - [ 0.0001499900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002716700000000, -0.0000782800000000, 0.0000000000000000 ] - [ 0.0002819500000000, -0.0042559200000000, 0.0000000000000000 ] - [ 0.0008944700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002716700000000, 0.0000000000000000, 0.0000782800000000 ] - [ -0.0002716700000000, 0.0000000000000000, -0.0000782800000000 ] - [ 0.0001499900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002819500000000, 0.0042559200000000, 0.0000000000000000 ] - [ -0.0002716700000000, 0.0000782800000000, 0.0000000000000000 ] - [ 0.0390462300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011707700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001785600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001785600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005482400000000, 0.0009439300000000, 0.0009439300000000 ] - [ 0.0007304900000000, -0.0012014300000000, -0.0012014300000000 ] - [ -0.0005482400000000, -0.0009439300000000, -0.0009439300000000 ] - [ 0.0007304900000000, 0.0012014300000000, 0.0012014300000000 ] - [ 0.0007304900000000, -0.0012014300000000, 0.0012014300000000 ] - [ -0.0005482400000000, 0.0009439300000000, -0.0009439300000000 ] - [ 0.0007304900000000, 0.0012014300000000, -0.0012014300000000 ] - [ -0.0005482400000000, -0.0009439300000000, 0.0009439300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0648724400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006311200000000, 0.0000000000000000, 0.0006830200000000 ] - [ -0.0006311200000000, 0.0000000000000000, -0.0006830200000000 ] - [ -0.0176350000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006311200000000, -0.0006830200000000, 0.0000000000000000 ] - [ -0.0002509000000000, -0.0000863400000000, 0.0000000000000000 ] - [ 0.0006707800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002509000000000, 0.0000000000000000, -0.0000863400000000 ] - [ -0.0002509000000000, 0.0000000000000000, 0.0000863400000000 ] - [ 0.0003903900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002509000000000, 0.0000863400000000, 0.0000000000000000 ] - [ -0.0006311200000000, 0.0006830200000000, 0.0000000000000000 ] - [ -0.0009059300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002960400000000, 0.0000000000000000, 0.0042982700000000 ] - [ -0.0002960400000000, 0.0000000000000000, -0.0042982700000000 ] - [ -0.0001509200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002759600000000, 0.0000889000000000, 0.0000000000000000 ] - [ -0.0002960400000000, 0.0042982700000000, 0.0000000000000000 ] - [ -0.0009059300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002759600000000, 0.0000000000000000, -0.0000889000000000 ] - [ 0.0002759600000000, 0.0000000000000000, 0.0000889000000000 ] - [ -0.0001509200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002960400000000, -0.0042982700000000, 0.0000000000000000 ] - [ 0.0002759600000000, -0.0000889000000000, 0.0000000000000000 ] - [ -0.0410896900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011882400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001997900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001997900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005431400000000, -0.0009557100000000, -0.0009557100000000 ] - [ -0.0007176800000000, 0.0012096700000000, 0.0012096700000000 ] - [ 0.0005431400000000, 0.0009557100000000, 0.0009557100000000 ] - [ -0.0007176800000000, -0.0012096700000000, -0.0012096700000000 ] - [ -0.0007176800000000, 0.0012096700000000, -0.0012096700000000 ] - [ 0.0005431400000000, -0.0009557100000000, 0.0009557100000000 ] - [ -0.0007176800000000, -0.0012096700000000, 0.0012096700000000 ] - [ 0.0005431400000000, 0.0009557100000000, -0.0009557100000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0411529000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009012900000000, 0.0000000000000000, 0.0000090700000000 ] - [ -0.0009012900000000, 0.0000000000000000, -0.0000090700000000 ] - [ 0.0389779200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009012900000000, -0.0000090700000000, 0.0000000000000000 ] - [ -0.0005525700000000, -0.0000027100000000, 0.0000000000000000 ] - [ 0.0011788900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005525700000000, 0.0000000000000000, -0.0000027100000000 ] - [ -0.0005525700000000, 0.0000000000000000, 0.0000027100000000 ] - [ 0.0011794900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005525700000000, 0.0000027100000000, 0.0000000000000000 ] - [ -0.0009012900000000, 0.0000090700000000, 0.0000000000000000 ] - [ -0.0001937000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0134472900000000, 0.0000000000000000, 0.0000002800000000 ] - [ 0.0134472900000000, 0.0000000000000000, -0.0000002800000000 ] - [ -0.0001863900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005832300000000, 0.0000038800000000, 0.0000000000000000 ] - [ 0.0134472900000000, 0.0000002800000000, 0.0000000000000000 ] - [ -0.0001937000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005832300000000, 0.0000000000000000, -0.0000038800000000 ] - [ 0.0005832300000000, 0.0000000000000000, 0.0000038800000000 ] - [ -0.0001863900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0134472900000000, -0.0000002800000000, 0.0000000000000000 ] - [ 0.0005832300000000, -0.0000038800000000, 0.0000000000000000 ] - [ -0.1307078400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0027164600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001922900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001922900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002274200000000, -0.0029141600000000, -0.0029141600000000 ] - [ 0.0002158900000000, 0.0029246500000000, 0.0029246500000000 ] - [ 0.0002274200000000, 0.0029141600000000, 0.0029141600000000 ] - [ 0.0002158900000000, -0.0029246500000000, -0.0029246500000000 ] - [ 0.0002158900000000, 0.0029246500000000, -0.0029246500000000 ] - [ 0.0002274200000000, -0.0029141600000000, 0.0029141600000000 ] - [ 0.0002158900000000, -0.0029246500000000, 0.0029246500000000 ] - [ 0.0002274200000000, 0.0029141600000000, -0.0029141600000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006008700000000, 0.0000971300000000, 0.0000971300000000 ] - [ -0.0000418200000000, -0.0001456300000000, 0.0009422700000000 ] - [ 0.0010228600000000, 0.0008465400000000, 0.0012092200000000 ] - [ 0.0006777200000000, 0.0001795400000000, 0.0001795400000000 ] - [ 0.0010228600000000, 0.0012092200000000, 0.0008465400000000 ] - [ 0.0010228600000000, -0.0012092200000000, -0.0008465400000000 ] - [ -0.0006008700000000, -0.0000971300000000, -0.0000971300000000 ] - [ 0.0010228600000000, -0.0008465400000000, -0.0012092200000000 ] - [ -0.0000418200000000, 0.0001456300000000, -0.0009422700000000 ] - [ 0.0006777200000000, -0.0001795400000000, -0.0001795400000000 ] - [ -0.0000418200000000, -0.0009422700000000, 0.0001456300000000 ] - [ -0.0000418200000000, 0.0009422700000000, -0.0001456300000000 ] - [ 0.0006589600000000, -0.0001759900000000, 0.0001759900000000 ] - [ 0.0010693300000000, -0.0008963300000000, 0.0011990300000000 ] - [ -0.0000409000000000, 0.0001458300000000, 0.0009551800000000 ] - [ -0.0005953200000000, -0.0000964400000000, 0.0000964400000000 ] - [ 0.0010693300000000, -0.0011990300000000, 0.0008963300000000 ] - [ 0.0010693300000000, 0.0011990300000000, -0.0008963300000000 ] - [ 0.0006589600000000, 0.0001759900000000, -0.0001759900000000 ] - [ -0.0000409000000000, -0.0001458300000000, -0.0009551800000000 ] - [ 0.0010693300000000, 0.0008963300000000, -0.0011990300000000 ] - [ -0.0005953200000000, 0.0000964400000000, -0.0000964400000000 ] - [ -0.0000409000000000, 0.0009551800000000, 0.0001458300000000 ] - [ -0.0000409000000000, -0.0009551800000000, -0.0001458300000000 ] - [ 0.0001595600000000, -0.0029221300000000, -0.0029221300000000 ] - [ 0.0001595600000000, 0.0029221300000000, 0.0029221300000000 ] - [ 0.0001719900000000, 0.0029103500000000, -0.0029103500000000 ] - [ 0.0001719900000000, -0.0029103500000000, 0.0029103500000000 ] - [ -0.0110686300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024957600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006582400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005527900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009526000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011044300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009526000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011044300000000, 0.0000000000000000, 0.0000000000000000 ]