# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8876ac6d-8257-4954-a1bb-d76920593baa/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 TlH4NCl4 / I4_1/a (88) / materials id 24375](https://mdr.nims.go.jp/datasets/56509de8-facd-4420-9ada-0d922c7172df) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.438204540000000, 3.438204500000000, 8.032501229999999 ] # a - [ 3.438204540000000, -3.438204500000000, 8.032501229999999 ] # b - [ 3.438204500000000, 3.438204540000000, -8.032501229999999 ] # c points: - symbol: H # 1 coordinates: [ 0.627878930000000, 0.451460710000000, 0.005824840000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.372054090000000, 0.877878930000000, 0.676418220000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.201460710000000, 0.695635870000000, 0.323581780000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.445635870000000, 0.622054090000000, 0.994175160000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.122121070000000, 0.798539290000000, 0.494175160000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.377945910000000, 0.372121070000000, 0.823581780000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.548539290000000, 0.554364130000000, 0.176418220000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.304364130000000, 0.627945910000000, 0.505824840000000 ] mass: 1.007940 - symbol: N # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: Cl # 11 coordinates: [ 0.501045830000000, 0.405114760000000, 0.582132090000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.248954170000000, 0.844885240000000, 0.917867910000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.927017330000000, 0.331086260000000, 0.082132090000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.081086260000000, 0.498954170000000, 0.904068930000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.155114760000000, 0.072982670000000, 0.404068930000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.668913740000000, 0.751045830000000, 0.595931070000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.822982670000000, 0.918913740000000, 0.417867910000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.594885240000000, 0.177017330000000, 0.095931070000000 ] mass: 35.453000 - symbol: Tl # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ -0.000000000845934, 0.145424740468900, 0.062247111538880 ] # a* - [ 0.145424740468900, 0.000000000845934, 0.062247111538880 ] # b* - [ 0.145424739622966, 0.145424741314835, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.876409040000000, 0.000000040000000, 0.000000000000000 ] # a - [ -0.000000040000000, 6.876409040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.065002459999999 ] # c points: - symbol: H # 1 coordinates: [ 0.914703310000000, 0.091121530000000, 0.536757400000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.091121530000000, 0.585296690000000, 0.786757400000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.908878470000000, 0.414703310000000, 0.786757400000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.085296690000000, 0.908878470000000, 0.536757400000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.085296690000000, 0.408878470000000, 0.713242600000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.408878470000000, 0.414703310000000, 0.963242600000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.591121530000000, 0.585296690000000, 0.963242600000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.914703310000000, 0.591121530000000, 0.713242600000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.414703310000000, 0.591121530000000, 0.036757400000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.591121530000000, 0.085296690000000, 0.286757400000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 11 coordinates: [ 0.408878470000000, 0.914703310000000, 0.286757400000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 12 coordinates: [ 0.585296690000000, 0.408878470000000, 0.036757400000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 13 coordinates: [ 0.585296690000000, 0.908878470000000, 0.213242600000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 14 coordinates: [ 0.908878470000000, 0.914703310000000, 0.463242600000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 15 coordinates: [ 0.091121530000000, 0.085296690000000, 0.463242600000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 16 coordinates: [ 0.414703310000000, 0.091121530000000, 0.213242600000000 ] mass: 1.007940 reduced_to: 8 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 18 - symbol: Cl # 21 coordinates: [ 0.743100510000000, 0.839031580000000, 0.662014250000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.256899490000000, 0.660968420000000, 0.587985750000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.743100510000000, 0.339031580000000, 0.587985750000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.660968420000000, 0.243100510000000, 0.837985750000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.160968420000000, 0.243100510000000, 0.912014250000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.839031580000000, 0.756899490000000, 0.912014250000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.256899490000000, 0.160968420000000, 0.662014250000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.339031580000000, 0.756899490000000, 0.837985750000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.243100510000000, 0.339031580000000, 0.162014250000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 30 coordinates: [ 0.756899490000000, 0.160968420000000, 0.087985750000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 31 coordinates: [ 0.243100510000000, 0.839031580000000, 0.087985750000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 32 coordinates: [ 0.160968420000000, 0.743100510000000, 0.337985750000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 33 coordinates: [ 0.660968420000000, 0.743100510000000, 0.412014250000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.339031580000000, 0.256899490000000, 0.412014250000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 35 coordinates: [ 0.756899490000000, 0.660968420000000, 0.162014250000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 36 coordinates: [ 0.839031580000000, 0.256899490000000, 0.337985750000000 ] mass: 35.453000 reduced_to: 28 - symbol: Tl # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 38 - symbol: Tl # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 38supercell: lattice: - [ 6.876409040000000, 0.000000040000000, 0.000000000000000 ] # a - [ -0.000000040000000, 6.876409040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.065002459999999 ] # c points: - symbol: H # 1 coordinates: [ 0.914703310000000, 0.091121530000000, 0.536757400000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.091121530000000, 0.585296690000000, 0.786757400000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.908878470000000, 0.414703310000000, 0.786757400000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.085296690000000, 0.908878470000000, 0.536757400000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.085296690000000, 0.408878470000000, 0.713242600000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.408878470000000, 0.414703310000000, 0.963242600000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.591121530000000, 0.585296690000000, 0.963242600000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.914703310000000, 0.591121530000000, 0.713242600000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.414703310000000, 0.591121530000000, 0.036757400000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.591121530000000, 0.085296690000000, 0.286757400000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 11 coordinates: [ 0.408878470000000, 0.914703310000000, 0.286757400000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 12 coordinates: [ 0.585296690000000, 0.408878470000000, 0.036757400000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 13 coordinates: [ 0.585296690000000, 0.908878470000000, 0.213242600000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 14 coordinates: [ 0.908878470000000, 0.914703310000000, 0.463242600000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 15 coordinates: [ 0.091121530000000, 0.085296690000000, 0.463242600000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 16 coordinates: [ 0.414703310000000, 0.091121530000000, 0.213242600000000 ] mass: 1.007940 reduced_to: 8 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 18 - symbol: Cl # 21 coordinates: [ 0.743100510000000, 0.839031580000000, 0.662014250000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.256899490000000, 0.660968420000000, 0.587985750000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.743100510000000, 0.339031580000000, 0.587985750000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.660968420000000, 0.243100510000000, 0.837985750000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.160968420000000, 0.243100510000000, 0.912014250000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.839031580000000, 0.756899490000000, 0.912014250000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.256899490000000, 0.160968420000000, 0.662014250000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.339031580000000, 0.756899490000000, 0.837985750000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.243100510000000, 0.339031580000000, 0.162014250000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 30 coordinates: [ 0.756899490000000, 0.160968420000000, 0.087985750000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 31 coordinates: [ 0.243100510000000, 0.839031580000000, 0.087985750000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 32 coordinates: [ 0.160968420000000, 0.743100510000000, 0.337985750000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 33 coordinates: [ 0.660968420000000, 0.743100510000000, 0.412014250000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.339031580000000, 0.256899490000000, 0.412014250000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 35 coordinates: [ 0.756899490000000, 0.660968420000000, 0.162014250000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 36 coordinates: [ 0.839031580000000, 0.256899490000000, 0.337985750000000 ] mass: 35.453000 reduced_to: 28 - symbol: Tl # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 38 - symbol: Tl # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 38displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000581699, 0.0000000000000000 ] forces: - [ -0.1433796700000000, 0.1001195500000000, 0.0988547200000000 ] - [ 0.0002216400000000, 0.0000507000000000, 0.0000881000000000 ] - [ -0.0002908100000000, -0.0000863800000000, -0.0000547800000000 ] - [ 0.0099350300000000, -0.0082518000000000, -0.0095550700000000 ] - [ -0.0001530200000000, -0.0000223200000000, -0.0000374800000000 ] - [ -0.0002794100000000, -0.0001731300000000, -0.0001600300000000 ] - [ 0.0003053700000000, 0.0001731000000000, -0.0001657400000000 ] - [ -0.0005489500000000, 0.0001889000000000, -0.0004529900000000 ] - [ -0.0001461800000000, 0.0002792100000000, 0.0000953100000000 ] - [ 0.0002433200000000, 0.0000871000000000, 0.0001626400000000 ] - [ -0.0001336200000000, -0.0000509200000000, 0.0001206500000000 ] - [ 0.0001528700000000, -0.0002843900000000, 0.0000920800000000 ] - [ 0.0001618800000000, -0.0002786000000000, -0.0001315700000000 ] - [ -0.0166114000000000, 0.0111384400000000, 0.0108277900000000 ] - [ 0.0114804500000000, -0.0111275100000000, -0.0098701600000000 ] - [ -0.0001469800000000, 0.0002716700000000, -0.0001453100000000 ] - [ 0.1391917400000000, -0.0960573800000000, -0.0918263900000000 ] - [ 0.0003026900000000, -0.0000468600000000, 0.0002047600000000 ] - [ -0.0000151000000000, 0.0000059000000000, 0.0000502100000000 ] - [ -0.0000574000000000, -0.0000058100000000, 0.0000110200000000 ] - [ 0.0000253500000000, 0.0002040000000000, 0.0001295600000000 ] - [ -0.0012603500000000, 0.0005294900000000, 0.0005331700000000 ] - [ -0.0024110500000000, 0.0044266200000000, -0.0001064800000000 ] - [ -0.0002653200000000, 0.0001569400000000, 0.0004490400000000 ] - [ -0.0000157300000000, 0.0001848300000000, -0.0003346500000000 ] - [ 0.0000451500000000, -0.0001483600000000, -0.0002740200000000 ] - [ -0.0014105400000000, 0.0005263500000000, -0.0011996500000000 ] - [ -0.0000751700000000, -0.0000770200000000, 0.0004061400000000 ] - [ 0.0001566900000000, 0.0001005400000000, -0.0002925800000000 ] - [ -0.0002311100000000, 0.0000110900000000, 0.0004787100000000 ] - [ 0.0002504500000000, -0.0000076700000000, 0.0004963900000000 ] - [ -0.0000467500000000, 0.0005827300000000, 0.0008785500000000 ] - [ 0.0009377300000000, 0.0011796400000000, -0.0011796300000000 ] - [ -0.0011661900000000, -0.0005995200000000, -0.0006664400000000 ] - [ -0.0001165100000000, -0.0000329700000000, -0.0003056400000000 ] - [ 0.0001277900000000, -0.0002107400000000, 0.0004900200000000 ] - [ 0.0017922000000000, -0.0007630300000000, -0.0002504900000000 ] - [ 0.0037583300000000, -0.0016191500000000, 0.0032215800000000 ] - [ -0.0002685700000000, -0.0003222200000000, -0.0003119800000000 ] - [ -0.0000588500000000, -0.0000510200000000, -0.0002693400000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000581699, 0.0000000000000000 ] forces: - [ 0.1413907800000000, -0.0948708500000000, -0.0942298900000000 ] - [ 0.0003515000000000, 0.0002706500000000, 0.0001694100000000 ] - [ -0.0002810700000000, -0.0002338500000000, 0.0003146700000000 ] - [ -0.0095257400000000, 0.0074582500000000, 0.0096247300000000 ] - [ 0.0004745300000000, -0.0005490700000000, -0.0002191400000000 ] - [ -0.0002920100000000, -0.0001454700000000, -0.0000951700000000 ] - [ 0.0002660900000000, 0.0001455600000000, -0.0000895000000000 ] - [ 0.0002339500000000, 0.0003872400000000, 0.0002003000000000 ] - [ -0.0001732400000000, 0.0002926400000000, 0.0001626100000000 ] - [ 0.0003317600000000, 0.0002346400000000, 0.0000952100000000 ] - [ -0.0004418900000000, -0.0002707100000000, 0.0001377000000000 ] - [ 0.0001667100000000, -0.0002876000000000, 0.0001659900000000 ] - [ 0.0001588600000000, -0.0002947100000000, -0.0001258400000000 ] - [ 0.0158668600000000, -0.0112472400000000, -0.0108900000000000 ] - [ -0.0107937900000000, 0.0112595500000000, 0.0093374500000000 ] - [ -0.0001733900000000, 0.0003013700000000, -0.0001118400000000 ] - [ -0.1375813700000000, 0.0917349200000000, 0.0878019700000000 ] - [ -0.0003046000000000, 0.0000444700000000, -0.0002082700000000 ] - [ 0.0000152500000000, -0.0000058200000000, -0.0000526300000000 ] - [ 0.0000573200000000, 0.0000060500000000, -0.0000112100000000 ] - [ 0.0003808400000000, -0.0001806000000000, -0.0009300300000000 ] - [ 0.0008647000000000, -0.0005675000000000, 0.0002717600000000 ] - [ 0.0028689900000000, -0.0045763900000000, 0.0008449700000000 ] - [ 0.0002447200000000, 0.0002553500000000, 0.0003414700000000 ] - [ -0.0000029000000000, 0.0002293200000000, -0.0004633900000000 ] - [ -0.0000269900000000, -0.0002662500000000, -0.0005244600000000 ] - [ 0.0009933200000000, -0.0005413900000000, 0.0003972400000000 ] - [ 0.0000945100000000, -0.0003353800000000, 0.0003879000000000 ] - [ 0.0002591100000000, -0.0000838400000000, -0.0005066300000000 ] - [ -0.0001786200000000, -0.0000316500000000, 0.0003111900000000 ] - [ 0.0001608800000000, 0.0000276500000000, 0.0002942500000000 ] - [ 0.0000226100000000, -0.0001771800000000, -0.0000895600000000 ] - [ -0.0009521600000000, -0.0007731600000000, 0.0003946400000000 ] - [ 0.0012009100000000, 0.0002006300000000, -0.0001126900000000 ] - [ -0.0002982000000000, 0.0000148500000000, -0.0004926600000000 ] - [ -0.0001076900000000, -0.0001982500000000, 0.0003012400000000 ] - [ -0.0017908000000000, 0.0007510100000000, 0.0002608000000000 ] - [ -0.0038094700000000, 0.0016473300000000, -0.0032650800000000 ] - [ 0.0002707500000000, 0.0003244500000000, 0.0003225000000000 ] - [ 0.0000589600000000, 0.0000509800000000, 0.0002799800000000 ]- atom: 1 displacement: [ -0.0000000000581699, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0947147000000000, -0.1497581700000000, -0.1015625100000000 ] - [ 0.0003658000000000, 0.0003153100000000, 0.0001914200000000 ] - [ -0.0002813200000000, -0.0002047800000000, 0.0003250500000000 ] - [ -0.0075776300000000, 0.0105201100000000, 0.0098504100000000 ] - [ 0.0004261700000000, -0.0003790500000000, 0.0000832000000000 ] - [ -0.0002864100000000, -0.0001398700000000, -0.0001075400000000 ] - [ 0.0002861200000000, 0.0001661000000000, -0.0001182700000000 ] - [ -0.0002571900000000, 0.0009677200000000, 0.0000904300000000 ] - [ -0.0001669100000000, 0.0002916500000000, 0.0001423700000000 ] - [ 0.0002829200000000, 0.0001562600000000, 0.0001110000000000 ] - [ -0.0003676900000000, -0.0002267400000000, 0.0001629700000000 ] - [ 0.0001617200000000, -0.0002809400000000, 0.0001470700000000 ] - [ 0.0001687100000000, -0.0003060700000000, -0.0001355400000000 ] - [ -0.0092019400000000, 0.0109215000000000, 0.0086215000000000 ] - [ 0.0091889800000000, -0.0159874300000000, -0.0101396600000000 ] - [ -0.0001755000000000, 0.0002990000000000, -0.0001390400000000 ] - [ -0.0907553000000000, 0.1472557600000000, 0.0934175900000000 ] - [ -0.0000660100000000, -0.0002688200000000, -0.0001769200000000 ] - [ 0.0000002300000000, -0.0000139200000000, -0.0000223200000000 ] - [ 0.0000417500000000, 0.0000274300000000, 0.0000299300000000 ] - [ -0.0008034800000000, 0.0000756800000000, 0.0006343200000000 ] - [ 0.0009833700000000, -0.0012452500000000, 0.0001428000000000 ] - [ 0.0060009600000000, -0.0043638600000000, 0.0023783400000000 ] - [ 0.0000433300000000, 0.0004403300000000, 0.0003154500000000 ] - [ -0.0000009200000000, 0.0002437500000000, -0.0004557300000000 ] - [ 0.0000028100000000, -0.0002018700000000, -0.0004072700000000 ] - [ 0.0001147400000000, 0.0004428700000000, -0.0002886000000000 ] - [ -0.0002197700000000, -0.0003063000000000, 0.0005003500000000 ] - [ 0.0002322300000000, -0.0000689400000000, -0.0004520800000000 ] - [ -0.0001981200000000, -0.0000076900000000, 0.0003655200000000 ] - [ 0.0001911000000000, 0.0000249100000000, 0.0003580100000000 ] - [ -0.0002564200000000, -0.0000800100000000, 0.0002936400000000 ] - [ -0.0007385800000000, -0.0014458500000000, 0.0001592000000000 ] - [ 0.0015625700000000, 0.0013561000000000, 0.0004978400000000 ] - [ -0.0002616000000000, -0.0000072400000000, -0.0004526300000000 ] - [ 0.0000046500000000, -0.0002175800000000, 0.0005680100000000 ] - [ 0.0006775900000000, -0.0012464400000000, -0.0000639300000000 ] - [ -0.0040641000000000, 0.0029580500000000, -0.0051058600000000 ] - [ 0.0002152400000000, 0.0003658800000000, 0.0001292400000000 ] - [ 0.0000132100000000, -0.0000716100000000, 0.0001122400000000 ]- atom: 1 displacement: [ 0.0000000000581699, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.1002903800000000, 0.1531543300000000, 0.1070238200000000 ] - [ 0.0002078900000000, 0.0000068000000000, 0.0000670200000000 ] - [ -0.0002907200000000, -0.0001161500000000, -0.0000632600000000 ] - [ 0.0081325800000000, -0.0112099100000000, -0.0098223900000000 ] - [ -0.0001007700000000, -0.0001958700000000, -0.0003394800000000 ] - [ -0.0002858100000000, -0.0001789100000000, -0.0001481100000000 ] - [ 0.0002856100000000, 0.0001532000000000, -0.0001373200000000 ] - [ -0.0000587700000000, -0.0003888700000000, -0.0003430500000000 ] - [ -0.0001532100000000, 0.0002810200000000, 0.0001161400000000 ] - [ 0.0002922900000000, 0.0001657000000000, 0.0001470300000000 ] - [ -0.0002095700000000, -0.0000966300000000, 0.0000959400000000 ] - [ 0.0001582300000000, -0.0002912500000000, 0.0001115900000000 ] - [ 0.0001523000000000, -0.0002676700000000, -0.0001224200000000 ] - [ 0.0088219100000000, -0.0113525000000000, -0.0091214800000000 ] - [ -0.0088339100000000, 0.0164906500000000, 0.0101134800000000 ] - [ -0.0001455200000000, 0.0002748300000000, -0.0001188000000000 ] - [ 0.0956272200000000, -0.1498791200000000, -0.0982918400000000 ] - [ 0.0000628600000000, 0.0002678400000000, 0.0001732600000000 ] - [ -0.0000001600000000, 0.0000142600000000, 0.0000196300000000 ] - [ -0.0000410600000000, -0.0000259000000000, -0.0000298700000000 ] - [ 0.0012246000000000, -0.0000654300000000, -0.0014411900000000 ] - [ -0.0013646500000000, 0.0011910700000000, 0.0006641500000000 ] - [ -0.0053800300000000, 0.0042288100000000, -0.0016093400000000 ] - [ -0.0000604300000000, -0.0000262500000000, 0.0004752500000000 ] - [ -0.0000179600000000, 0.0001705300000000, -0.0003421900000000 ] - [ 0.0000150500000000, -0.0002127200000000, -0.0003917800000000 ] - [ -0.0005132900000000, -0.0004658400000000, -0.0005011300000000 ] - [ 0.0002410400000000, -0.0001071400000000, 0.0002925500000000 ] - [ 0.0001836800000000, 0.0000851900000000, -0.0003475000000000 ] - [ -0.0002117400000000, -0.0000126600000000, 0.0004240000000000 ] - [ 0.0002197700000000, -0.0000045900000000, 0.0004319700000000 ] - [ 0.0002352400000000, 0.0004818200000000, 0.0004886900000000 ] - [ 0.0007063400000000, 0.0018332000000000, -0.0009341400000000 ] - [ -0.0015326300000000, -0.0017639000000000, -0.0012771500000000 ] - [ -0.0001537400000000, -0.0000105600000000, -0.0003461700000000 ] - [ 0.0000162200000000, -0.0001899800000000, 0.0002241000000000 ] - [ -0.0006953400000000, 0.0012488900000000, 0.0000706000000000 ] - [ 0.0039810600000000, -0.0028995100000000, 0.0050078000000000 ] - [ -0.0002114300000000, -0.0003592600000000, -0.0001178300000000 ] - [ -0.0000127400000000, 0.0000724600000000, -0.0001005900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0941979200000000, -0.1016807900000000, -0.1490434300000000 ] - [ 0.0003187800000000, 0.0001674900000000, 0.0001719100000000 ] - [ -0.0002672800000000, -0.0001252000000000, 0.0002464500000000 ] - [ 0.0096638900000000, -0.0100322200000000, -0.0162972600000000 ] - [ 0.0002501900000000, -0.0000730600000000, -0.0001283500000000 ] - [ -0.0002756000000000, -0.0001206500000000, -0.0000034000000000 ] - [ 0.0002646100000000, 0.0001264200000000, -0.0000033600000000 ] - [ 0.0001692200000000, 0.0000667100000000, -0.0000020100000000 ] - [ -0.0001929000000000, 0.0002983500000000, 0.0002491500000000 ] - [ 0.0004790000000000, 0.0003437700000000, 0.0002462200000000 ] - [ -0.0003490700000000, -0.0002008900000000, 0.0001728200000000 ] - [ 0.0001960100000000, -0.0003028500000000, 0.0002569300000000 ] - [ 0.0001564200000000, -0.0002921300000000, -0.0000601300000000 ] - [ -0.0103370300000000, 0.0093119300000000, 0.0105268600000000 ] - [ -0.0084586500000000, 0.0109322900000000, 0.0105261500000000 ] - [ -0.0001428000000000, 0.0002957100000000, -0.0000425600000000 ] - [ -0.0875754200000000, 0.0940565800000000, 0.1416297400000000 ] - [ -0.0001780200000000, 0.0000385400000000, -0.0000857000000000 ] - [ 0.0000051200000000, -0.0000006200000000, -0.0001880300000000 ] - [ -0.0000536200000000, -0.0000661200000000, -0.0001065300000000 ] - [ 0.0007250200000000, 0.0001936900000000, -0.0008491900000000 ] - [ 0.0015152800000000, -0.0018917800000000, 0.0014472300000000 ] - [ 0.0032729800000000, -0.0019589400000000, 0.0048832100000000 ] - [ -0.0000684200000000, 0.0000244400000000, 0.0000440900000000 ] - [ 0.0000420600000000, 0.0003140900000000, -0.0006964300000000 ] - [ -0.0000517800000000, -0.0003281200000000, -0.0007173300000000 ] - [ -0.0003281100000000, 0.0001818100000000, -0.0004963800000000 ] - [ 0.0001650600000000, -0.0000420400000000, 0.0001065900000000 ] - [ 0.0004154700000000, -0.0000408300000000, -0.0007121000000000 ] - [ -0.0000824100000000, -0.0000734100000000, 0.0000721300000000 ] - [ 0.0000980000000000, 0.0000643400000000, 0.0001006100000000 ] - [ -0.0000879100000000, 0.0004519800000000, 0.0005214800000000 ] - [ -0.0006929300000000, -0.0010903600000000, 0.0002145900000000 ] - [ 0.0008769200000000, 0.0003569300000000, -0.0000225800000000 ] - [ -0.0003691700000000, 0.0001759300000000, -0.0007437300000000 ] - [ 0.0003279000000000, 0.0003987200000000, -0.0003492000000000 ] - [ -0.0006904600000000, 0.0000500000000000, 0.0011181700000000 ] - [ -0.0024510500000000, 0.0010496800000000, -0.0038738300000000 ] - [ -0.0004783000000000, -0.0006041700000000, 0.0009579900000000 ] - [ -0.0000089000000000, 0.0000247700000000, 0.0009291900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0988888000000000, 0.1068930300000000, 0.1509457900000000 ] - [ 0.0002530400000000, 0.0001512300000000, 0.0000849900000000 ] - [ -0.0003045300000000, -0.0001935600000000, 0.0000109900000000 ] - [ -0.0095135900000000, 0.0096381000000000, 0.0167410700000000 ] - [ 0.0000694200000000, -0.0004969300000000, -0.0001284000000000 ] - [ -0.0002956000000000, -0.0001976500000000, -0.0002519100000000 ] - [ 0.0003062000000000, 0.0001918800000000, -0.0002518700000000 ] - [ -0.0004849000000000, 0.0005012100000000, -0.0002536200000000 ] - [ -0.0001262300000000, 0.0002731100000000, 0.0000078200000000 ] - [ 0.0000919700000000, -0.0000248100000000, 0.0000109600000000 ] - [ -0.0002258800000000, -0.0001206100000000, 0.0000861000000000 ] - [ 0.0001228200000000, -0.0002684800000000, 0.0000000400000000 ] - [ 0.0001630500000000, -0.0002802900000000, -0.0001964800000000 ] - [ 0.0099159200000000, -0.0098965000000000, -0.0108948800000000 ] - [ 0.0092854700000000, -0.0107862600000000, -0.0108955700000000 ] - [ -0.0001770900000000, 0.0002766100000000, -0.0002139400000000 ] - [ 0.0916669100000000, -0.0984120900000000, -0.1432574300000000 ] - [ 0.0001771400000000, -0.0000362900000000, 0.0000844300000000 ] - [ -0.0000051600000000, 0.0000008500000000, 0.0001861800000000 ] - [ 0.0000548600000000, 0.0000677600000000, 0.0001057700000000 ] - [ -0.0003018400000000, -0.0001578300000000, 0.0000458300000000 ] - [ -0.0019359800000000, 0.0018873600000000, -0.0006530800000000 ] - [ -0.0027947000000000, 0.0019193500000000, -0.0040416400000000 ] - [ 0.0000489800000000, 0.0003864400000000, 0.0007476900000000 ] - [ -0.0000613500000000, 0.0000989200000000, -0.0000996300000000 ] - [ 0.0000700400000000, -0.0000855600000000, -0.0000796300000000 ] - [ -0.0000847700000000, -0.0002006500000000, -0.0002957100000000 ] - [ -0.0001440900000000, -0.0003702600000000, 0.0006862500000000 ] - [ -0.0000025100000000, 0.0000576500000000, -0.0000853500000000 ] - [ -0.0003275800000000, 0.0000531200000000, 0.0007183800000000 ] - [ 0.0003127400000000, -0.0000443700000000, 0.0006899200000000 ] - [ 0.0000642500000000, -0.0000508800000000, 0.0002611800000000 ] - [ 0.0006681300000000, 0.0014931900000000, -0.0010010400000000 ] - [ -0.0008474100000000, -0.0007571900000000, -0.0007647100000000 ] - [ -0.0000439700000000, -0.0001967000000000, -0.0000521000000000 ] - [ -0.0003125100000000, -0.0008186600000000, 0.0011509700000000 ] - [ 0.0006804700000000, -0.0000453400000000, -0.0011081600000000 ] - [ 0.0024276000000000, -0.0010432900000000, 0.0038333200000000 ] - [ 0.0004900500000000, 0.0006186700000000, -0.0009507400000000 ] - [ 0.0000094100000000, -0.0000242500000000, -0.0009217800000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000581699, 0.0000000000000000 ] forces: - [ 0.1372883300000000, -0.0907092800000000, -0.0874997700000000 ] - [ 0.0003134600000000, 0.0001667600000000, 0.0000629200000000 ] - [ -0.0002602300000000, -0.0001550000000000, 0.0001969900000000 ] - [ 0.1394796500000000, -0.0956628600000000, 0.0917462800000000 ] - [ 0.0004639600000000, -0.0003526500000000, -0.0003051800000000 ] - [ -0.0003002700000000, -0.0001656700000000, -0.0001293600000000 ] - [ 0.0002720500000000, 0.0001539700000000, -0.0001278200000000 ] - [ 0.0001432100000000, 0.0002240700000000, 0.0000498600000000 ] - [ -0.0001751100000000, 0.0002864600000000, 0.0001339800000000 ] - [ 0.0000214300000000, 0.0002071300000000, 0.0001653100000000 ] - [ -0.0005579400000000, -0.0001156100000000, 0.0000904800000000 ] - [ 0.0001447400000000, -0.0002860400000000, 0.0001237000000000 ] - [ 0.0001041100000000, -0.0002459300000000, -0.0001845500000000 ] - [ 0.1468886300000000, 0.0913325200000000, 0.0936786000000000 ] - [ 0.1502415500000000, 0.0964812100000000, -0.0988114200000000 ] - [ -0.0002186600000000, 0.0003286400000000, -0.0000760000000000 ] - [ -0.5992213300000000, -0.0000158400000000, 0.0008957000000000 ] - [ -0.0002325100000000, 0.0000246700000000, -0.0000019300000000 ] - [ 0.0000260500000000, 0.0000001600000000, -0.0000003000000000 ] - [ 0.0003043300000000, -0.0000240300000000, 0.0000016400000000 ] - [ 0.0018714700000000, 0.0000504600000000, -0.0025289700000000 ] - [ 0.0046272500000000, -0.0071324700000000, 0.0030323900000000 ] - [ 0.0050965700000000, -0.0071682600000000, -0.0022460900000000 ] - [ 0.0001959300000000, 0.0001839000000000, 0.0004217800000000 ] - [ -0.0000283500000000, 0.0001863600000000, -0.0003670800000000 ] - [ -0.0000093900000000, -0.0002267900000000, -0.0004279400000000 ] - [ 0.0014710800000000, 0.0000286400000000, 0.0017448800000000 ] - [ 0.0002126900000000, -0.0002324500000000, 0.0003739700000000 ] - [ 0.0001600600000000, -0.0001202000000000, -0.0005147300000000 ] - [ -0.0002315300000000, -0.0000114700000000, 0.0004261200000000 ] - [ 0.0001797800000000, 0.0000082700000000, 0.0003661600000000 ] - [ 0.0000817300000000, -0.0010236900000000, -0.0012613000000000 ] - [ 0.0087005600000000, 0.0081512500000000, 0.0025133000000000 ] - [ 0.0086735400000000, 0.0077185600000000, -0.0033058800000000 ] - [ -0.0002566000000000, -0.0001359500000000, -0.0002820000000000 ] - [ 0.0001060900000000, -0.0014237300000000, 0.0020459500000000 ] - [ -0.0017267300000000, 0.0010081200000000, 0.0000012200000000 ] - [ -0.0053027300000000, -0.0021913300000000, -0.0000029100000000 ] - [ 0.0013424800000000, 0.0007933000000000, 0.0000007000000000 ] - [ 0.0001106400000000, 0.0000647700000000, 0.0000013000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0920851600000000, 0.0983990800000000, 0.1435161800000000 ] - [ 0.0003160000000000, 0.0001491000000000, 0.0000230900000000 ] - [ -0.0003160000000000, -0.0001491000000000, 0.0000230900000000 ] - [ 0.0920851600000000, -0.0983990800000000, 0.1435161800000000 ] - [ 0.0003662200000000, -0.0004627800000000, -0.0002121500000000 ] - [ -0.0003064400000000, -0.0002106000000000, -0.0003148700000000 ] - [ 0.0003064400000000, 0.0002106000000000, -0.0003148700000000 ] - [ -0.0003662200000000, 0.0004627800000000, -0.0002121500000000 ] - [ -0.0001079600000000, 0.0002646800000000, -0.0000588000000000 ] - [ 0.0001129900000000, -0.0000465500000000, 0.0000428600000000 ] - [ -0.0001129900000000, 0.0000465500000000, 0.0000428600000000 ] - [ 0.0001079600000000, -0.0002646800000000, -0.0000588000000000 ] - [ 0.0001716600000000, -0.0002564100000000, -0.0002354000000000 ] - [ 0.0933014600000000, 0.0875508900000000, 0.1413648800000000 ] - [ -0.0933014600000000, -0.0875508900000000, 0.1413648800000000 ] - [ -0.0001716600000000, 0.0002564100000000, -0.0002354000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.5792874800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001355900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002792800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001386700000000 ] - [ -0.0016387200000000, -0.0005649600000000, 0.0018972200000000 ] - [ 0.0040697200000000, -0.0046884700000000, -0.0009048500000000 ] - [ -0.0040697200000000, 0.0046884700000000, -0.0009048500000000 ] - [ 0.0001977400000000, 0.0004772300000000, 0.0008972100000000 ] - [ -0.0000956100000000, 0.0000354500000000, 0.0000619100000000 ] - [ 0.0000956100000000, -0.0000354500000000, 0.0000619100000000 ] - [ 0.0016387200000000, 0.0005649600000000, 0.0018972200000000 ] - [ -0.0001977400000000, -0.0004772300000000, 0.0008972100000000 ] - [ -0.0000598300000000, 0.0002142000000000, 0.0001000700000000 ] - [ -0.0003780000000000, 0.0000766900000000, 0.0008564400000000 ] - [ 0.0003780000000000, -0.0000766900000000, 0.0008564400000000 ] - [ -0.0005778300000000, 0.0020330700000000, 0.0026744300000000 ] - [ 0.0047496000000000, 0.0045408100000000, -0.0016628800000000 ] - [ -0.0047496000000000, -0.0045408100000000, -0.0016628800000000 ] - [ 0.0000598300000000, -0.0002142000000000, 0.0001000700000000 ] - [ 0.0005778300000000, -0.0020330700000000, 0.0026744300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013781500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067788300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013786000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013788400000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000581699, 0.0000000000000000 ] forces: - [ -0.0003303700000000, -0.0007305800000000, 0.0006403400000000 ] - [ -0.0013554200000000, -0.0008152400000000, -0.0011652400000000 ] - [ 0.0012834700000000, 0.0002385700000000, -0.0004278400000000 ] - [ -0.0010463200000000, 0.0000296400000000, 0.0002520700000000 ] - [ -0.0009020600000000, 0.0008841900000000, 0.0015952700000000 ] - [ -0.0003866600000000, -0.0002882000000000, 0.0000359400000000 ] - [ 0.0005186000000000, 0.0002096800000000, 0.0000528900000000 ] - [ -0.0027856200000000, 0.0059864200000000, -0.0031798800000000 ] - [ -0.0002115100000000, 0.0003110000000000, 0.0003370200000000 ] - [ 0.0003233300000000, 0.0001827700000000, 0.0002360600000000 ] - [ -0.0002817600000000, -0.0002190900000000, 0.0002498000000000 ] - [ 0.0002505800000000, -0.0003400300000000, 0.0002913100000000 ] - [ 0.0001342300000000, -0.0002799500000000, -0.0000068600000000 ] - [ -0.0002979400000000, -0.0001537200000000, 0.0004808900000000 ] - [ 0.0000033800000000, -0.0002198800000000, -0.0003823400000000 ] - [ -0.0001158800000000, 0.0002726900000000, -0.0000219300000000 ] - [ 0.0016776700000000, 0.0012320300000000, -0.0018510100000000 ] - [ 0.0048684500000000, -0.0079824300000000, 0.0043413100000000 ] - [ -0.0000477100000000, 0.0000235100000000, -0.0002689600000000 ] - [ -0.0000262800000000, 0.0000203700000000, -0.0001712600000000 ] - [ -0.0428559700000000, 0.0253257700000000, 0.0280793200000000 ] - [ 0.0016978800000000, 0.0005217000000000, 0.0015221400000000 ] - [ -0.0006393200000000, -0.0009210700000000, 0.0001740800000000 ] - [ 0.0003467000000000, -0.0006960800000000, -0.0001894800000000 ] - [ 0.0001639400000000, 0.0001906900000000, -0.0005252600000000 ] - [ 0.0002258700000000, -0.0001680800000000, -0.0002486600000000 ] - [ 0.0052582500000000, -0.0035799700000000, -0.0000806700000000 ] - [ 0.0032933100000000, 0.0006748600000000, -0.0025535700000000 ] - [ 0.0003288600000000, -0.0000505300000000, -0.0006856600000000 ] - [ -0.0001562600000000, 0.0000135100000000, 0.0001477700000000 ] - [ 0.0002303900000000, -0.0000172300000000, 0.0001006200000000 ] - [ -0.0000524600000000, 0.0000796000000000, 0.0001144900000000 ] - [ -0.0002787900000000, 0.0001668200000000, -0.0007863400000000 ] - [ -0.0000037400000000, -0.0001894300000000, -0.0004770500000000 ] - [ -0.0003058600000000, 0.0000469700000000, -0.0006815300000000 ] - [ 0.0000816500000000, -0.0000794400000000, 0.0000917300000000 ] - [ 0.0300608100000000, -0.0199725100000000, -0.0267717200000000 ] - [ 0.0017716300000000, 0.0003348700000000, 0.0001627600000000 ] - [ -0.0000772900000000, 0.0000018900000000, 0.0008655600000000 ] - [ -0.0003618100000000, -0.0000441000000000, 0.0007039300000000 ]- atom: 21 displacement: [ -0.0100000000000000, -0.0000000000581699, 0.0000000000000000 ] forces: - [ 0.0000253900000000, 0.0012966000000000, -0.0003866600000000 ] - [ 0.0019218600000000, 0.0011363900000000, 0.0014169200000000 ] - [ -0.0018348000000000, -0.0005601400000000, 0.0006848500000000 ] - [ 0.0013570500000000, -0.0005976600000000, 0.0000084500000000 ] - [ 0.0012218300000000, -0.0014619700000000, -0.0018552700000000 ] - [ -0.0001865300000000, -0.0000289900000000, -0.0002920000000000 ] - [ 0.0000512000000000, 0.0001106700000000, -0.0003089800000000 ] - [ 0.0024933900000000, -0.0053917500000000, 0.0028867200000000 ] - [ -0.0001080200000000, 0.0002610700000000, -0.0000817100000000 ] - [ 0.0002490000000000, 0.0001376500000000, 0.0000211700000000 ] - [ -0.0002914600000000, -0.0001004300000000, 0.0000074200000000 ] - [ 0.0000679400000000, -0.0002308500000000, -0.0000344800000000 ] - [ 0.0001856000000000, -0.0002922900000000, -0.0002508300000000 ] - [ -0.0002694800000000, -0.0001654100000000, -0.0007351900000000 ] - [ 0.0005644000000000, 0.0005394500000000, 0.0001214900000000 ] - [ -0.0002042500000000, 0.0002999100000000, -0.0002353700000000 ] - [ -0.0016646100000000, -0.0012156700000000, 0.0018207500000000 ] - [ -0.0048537400000000, 0.0078870700000000, -0.0042690700000000 ] - [ 0.0000492800000000, -0.0000245900000000, 0.0002683900000000 ] - [ 0.0000260900000000, -0.0000197100000000, 0.0001711300000000 ] - [ 0.0440814600000000, -0.0260319600000000, -0.0298657700000000 ] - [ -0.0021373200000000, -0.0005640300000000, -0.0007532600000000 ] - [ 0.0010502800000000, 0.0009413700000000, 0.0006321100000000 ] - [ -0.0003820200000000, 0.0010894200000000, 0.0009744100000000 ] - [ -0.0001850500000000, 0.0002193700000000, -0.0002668700000000 ] - [ -0.0002092200000000, -0.0002442200000000, -0.0005477500000000 ] - [ -0.0057216400000000, 0.0036163600000000, -0.0007330500000000 ] - [ -0.0033003300000000, -0.0011111600000000, 0.0033981400000000 ] - [ 0.0000824100000000, 0.0000704300000000, -0.0001086300000000 ] - [ -0.0002536300000000, -0.0000337300000000, 0.0006431300000000 ] - [ 0.0001797600000000, 0.0000372000000000, 0.0006917500000000 ] - [ 0.0000323000000000, 0.0003305100000000, 0.0006779000000000 ] - [ 0.0002586800000000, 0.0002438900000000, -0.0000021200000000 ] - [ 0.0000278300000000, -0.0002190400000000, -0.0003168800000000 ] - [ -0.0001049200000000, -0.0000668100000000, -0.0001121900000000 ] - [ -0.0000622300000000, -0.0003302400000000, 0.0007008900000000 ] - [ -0.0308040600000000, 0.0207786900000000, 0.0277762900000000 ] - [ -0.0017971400000000, -0.0003494400000000, -0.0001782500000000 ] - [ 0.0000782600000000, -0.0000015200000000, -0.0008646100000000 ] - [ 0.0003664200000000, 0.0000455500000000, -0.0007029800000000 ]- atom: 21 displacement: [ -0.0000000000581699, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000334400000000, 0.0003659000000000, 0.0002984900000000 ] - [ 0.0010032700000000, 0.0010938900000000, 0.0008046300000000 ] - [ -0.0018283700000000, -0.0013401600000000, 0.0009879400000000 ] - [ 0.0006948800000000, 0.0001642100000000, -0.0000635000000000 ] - [ 0.0007073100000000, -0.0015016500000000, -0.0020094400000000 ] - [ -0.0000545100000000, -0.0002445700000000, -0.0002820500000000 ] - [ 0.0002336100000000, -0.0000970500000000, -0.0001857300000000 ] - [ 0.0043320300000000, -0.0040092500000000, 0.0018033000000000 ] - [ -0.0000667200000000, 0.0002079900000000, 0.0000792900000000 ] - [ 0.0002770400000000, 0.0001529900000000, 0.0000771300000000 ] - [ -0.0002795000000000, -0.0001233800000000, 0.0000680700000000 ] - [ 0.0001353200000000, -0.0002836800000000, -0.0000584300000000 ] - [ 0.0001807800000000, -0.0002830900000000, -0.0001908800000000 ] - [ -0.0002804400000000, -0.0000436500000000, -0.0004491300000000 ] - [ 0.0005320900000000, 0.0001267600000000, -0.0002032200000000 ] - [ -0.0001768800000000, 0.0003002800000000, -0.0001818300000000 ] - [ 0.0000395800000000, 0.0000879600000000, -0.0005710600000000 ] - [ -0.0070733200000000, 0.0086203000000000, -0.0046617000000000 ] - [ -0.0001284500000000, 0.0002055100000000, 0.0002057900000000 ] - [ -0.0000018800000000, -0.0000182400000000, 0.0000859500000000 ] - [ 0.0260184500000000, -0.0275393000000000, -0.0152711100000000 ] - [ 0.0003365800000000, 0.0005500900000000, 0.0011268000000000 ] - [ -0.0007259400000000, 0.0051857400000000, 0.0000600300000000 ] - [ 0.0000768000000000, 0.0035164100000000, 0.0036353200000000 ] - [ 0.0000047800000000, 0.0001886300000000, -0.0003223800000000 ] - [ -0.0000470700000000, -0.0004749500000000, -0.0005297200000000 ] - [ -0.0038170200000000, 0.0022599100000000, -0.0004496300000000 ] - [ -0.0000608900000000, 0.0001718900000000, -0.0002818500000000 ] - [ 0.0001455600000000, 0.0000496000000000, -0.0002489700000000 ] - [ -0.0001811300000000, -0.0000889500000000, 0.0005609600000000 ] - [ 0.0001782900000000, 0.0000136400000000, 0.0004718300000000 ] - [ 0.0000190600000000, 0.0002772800000000, 0.0005625200000000 ] - [ 0.0000475000000000, 0.0004260000000000, -0.0001859500000000 ] - [ -0.0000053300000000, -0.0000319500000000, -0.0003159500000000 ] - [ -0.0001487600000000, -0.0000288300000000, -0.0002490600000000 ] - [ -0.0000189600000000, -0.0002476000000000, 0.0005318700000000 ] - [ -0.0203043500000000, 0.0134180200000000, 0.0169568700000000 ] - [ 0.0002794900000000, -0.0014141900000000, -0.0008101200000000 ] - [ 0.0000109100000000, -0.0000703700000000, -0.0004388000000000 ] - [ -0.0000872200000000, 0.0004578600000000, -0.0003562900000000 ]- atom: 21 displacement: [ 0.0000000000581699, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003522800000000, 0.0002263100000000, -0.0000517600000000 ] - [ -0.0004402100000000, -0.0007949800000000, -0.0005555900000000 ] - [ 0.0012655300000000, 0.0010258200000000, -0.0007357600000000 ] - [ -0.0003718800000000, -0.0007452800000000, 0.0003195600000000 ] - [ -0.0003884700000000, 0.0009330600000000, 0.0017685700000000 ] - [ -0.0005160100000000, -0.0000757300000000, 0.0000261200000000 ] - [ 0.0003380800000000, 0.0004136300000000, -0.0000692200000000 ] - [ -0.0046692800000000, 0.0045819500000000, -0.0020747700000000 ] - [ -0.0002519200000000, 0.0003631200000000, 0.0001782000000000 ] - [ 0.0002953000000000, 0.0001666900000000, 0.0001807100000000 ] - [ -0.0002928000000000, -0.0001963600000000, 0.0001900100000000 ] - [ 0.0001838900000000, -0.0002879700000000, 0.0003144800000000 ] - [ 0.0001390400000000, -0.0002890900000000, -0.0000657300000000 ] - [ -0.0002928700000000, -0.0002800400000000, 0.0001898000000000 ] - [ 0.0000414000000000, 0.0001969200000000, -0.0000523600000000 ] - [ -0.0001426900000000, 0.0002720000000000, -0.0000747100000000 ] - [ -0.0000395200000000, -0.0001001000000000, 0.0005718200000000 ] - [ 0.0072278100000000, -0.0087536400000000, 0.0047768000000000 ] - [ 0.0001276200000000, -0.0002028800000000, -0.0002066500000000 ] - [ 0.0000011200000000, 0.0000191600000000, -0.0000865300000000 ] - [ -0.0253330900000000, 0.0276518900000000, 0.0140692000000000 ] - [ -0.0007492000000000, -0.0005659200000000, -0.0003344900000000 ] - [ 0.0011365500000000, -0.0051681700000000, 0.0006803100000000 ] - [ -0.0000882300000000, -0.0030770100000000, -0.0028008800000000 ] - [ -0.0000236500000000, 0.0002207500000000, -0.0004701500000000 ] - [ 0.0000668100000000, 0.0000618000000000, -0.0002687000000000 ] - [ 0.0033790900000000, -0.0022747600000000, -0.0003607300000000 ] - [ 0.0001039200000000, -0.0005569200000000, 0.0010550600000000 ] - [ 0.0002667700000000, -0.0000299800000000, -0.0005460700000000 ] - [ -0.0002287300000000, 0.0000675700000000, 0.0002303400000000 ] - [ 0.0002330200000000, 0.0000054600000000, 0.0003195600000000 ] - [ -0.0000387000000000, 0.0001336400000000, 0.0002304200000000 ] - [ -0.0000663800000000, -0.0000091000000000, -0.0006124700000000 ] - [ 0.0000233100000000, -0.0003809500000000, -0.0004784800000000 ] - [ -0.0002626700000000, 0.0000091200000000, -0.0005456200000000 ] - [ 0.0000386900000000, -0.0001631700000000, 0.0002609500000000 ] - [ 0.0198766100000000, -0.0134327000000000, -0.0165905100000000 ] - [ -0.0002705200000000, 0.0014163800000000, 0.0008161300000000 ] - [ -0.0000112500000000, 0.0000705800000000, 0.0004423600000000 ] - [ 0.0000857800000000, -0.0004511000000000, 0.0003607800000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003703800000000, 0.0013191300000000, -0.0003217600000000 ] - [ 0.0008374800000000, 0.0009509500000000, 0.0007404500000000 ] - [ -0.0011803700000000, -0.0004376400000000, 0.0005019800000000 ] - [ 0.0009536600000000, -0.0003906900000000, 0.0000272700000000 ] - [ 0.0002913300000000, -0.0005454200000000, 0.0009165500000000 ] - [ -0.0001814200000000, -0.0001678400000000, -0.0004180500000000 ] - [ 0.0003653400000000, 0.0002129700000000, -0.0004800200000000 ] - [ 0.0003487200000000, -0.0017607000000000, 0.0043370200000000 ] - [ -0.0000527100000000, 0.0002336200000000, -0.0001849700000000 ] - [ 0.0002297200000000, 0.0000959800000000, -0.0001689900000000 ] - [ -0.0002786400000000, -0.0000351200000000, -0.0001892800000000 ] - [ 0.0000661800000000, -0.0002322900000000, -0.0002174100000000 ] - [ 0.0002437000000000, -0.0003153100000000, -0.0004514400000000 ] - [ -0.0001149900000000, -0.0002532500000000, -0.0008766100000000 ] - [ 0.0003845800000000, 0.0006416300000000, -0.0000026000000000 ] - [ -0.0002609100000000, 0.0003231000000000, -0.0004230500000000 ] - [ -0.0021126100000000, -0.0016357100000000, 0.0022622200000000 ] - [ 0.0026332000000000, -0.0028968400000000, -0.0013037200000000 ] - [ -0.0001164600000000, 0.0000245000000000, 0.0004975200000000 ] - [ 0.0000297100000000, -0.0000294900000000, 0.0004580600000000 ] - [ 0.0295448900000000, -0.0149076600000000, -0.0375491600000000 ] - [ 0.0009296600000000, 0.0007177400000000, 0.0004071200000000 ] - [ 0.0004356600000000, 0.0003156500000000, 0.0009187300000000 ] - [ -0.0006725700000000, 0.0032040700000000, 0.0021321900000000 ] - [ -0.0000908800000000, 0.0001254400000000, 0.0000566200000000 ] - [ 0.0002243200000000, 0.0001868600000000, 0.0008841700000000 ] - [ -0.0005250500000000, 0.0000295400000000, -0.0008347100000000 ] - [ -0.0032303700000000, -0.0008015500000000, 0.0021335500000000 ] - [ -0.0000831900000000, 0.0001584500000000, 0.0003469900000000 ] - [ -0.0004513400000000, 0.0001547300000000, 0.0011342400000000 ] - [ 0.0004999900000000, -0.0000654100000000, 0.0011676900000000 ] - [ 0.0001254900000000, 0.0005097300000000, 0.0011501900000000 ] - [ 0.0001190500000000, 0.0003518400000000, 0.0008697200000000 ] - [ 0.0000845800000000, -0.0000753700000000, 0.0000587400000000 ] - [ 0.0000798400000000, -0.0001582500000000, 0.0003945700000000 ] - [ -0.0001559600000000, -0.0004866700000000, 0.0011500900000000 ] - [ -0.0277056600000000, 0.0177665400000000, 0.0270259300000000 ] - [ -0.0014208900000000, -0.0015575000000000, -0.0016510400000000 ] - [ 0.0000607100000000, -0.0000348000000000, -0.0022886900000000 ] - [ -0.0002241600000000, -0.0005349700000000, -0.0022101000000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006896200000000, -0.0007557600000000, 0.0005735700000000 ] - [ -0.0002534400000000, -0.0006221100000000, -0.0004729500000000 ] - [ 0.0005924600000000, 0.0001140500000000, -0.0002380600000000 ] - [ -0.0006424000000000, -0.0001796100000000, 0.0002285900000000 ] - [ 0.0000314200000000, -0.0000262900000000, -0.0011849800000000 ] - [ -0.0003900300000000, -0.0001506100000000, 0.0001609000000000 ] - [ 0.0002065800000000, 0.0001057000000000, 0.0002227100000000 ] - [ -0.0006038500000000, 0.0022277100000000, -0.0045876100000000 ] - [ -0.0002676100000000, 0.0003389000000000, 0.0004426100000000 ] - [ 0.0003443600000000, 0.0002250000000000, 0.0004280400000000 ] - [ -0.0002951100000000, -0.0002867000000000, 0.0004486300000000 ] - [ 0.0002540900000000, -0.0003401900000000, 0.0004750100000000 ] - [ 0.0000773400000000, -0.0002586800000000, 0.0001932600000000 ] - [ -0.0004598500000000, -0.0000656900000000, 0.0006223800000000 ] - [ 0.0001907100000000, -0.0003261000000000, -0.0002640800000000 ] - [ -0.0000598700000000, 0.0002502900000000, 0.0001647500000000 ] - [ 0.0021614900000000, 0.0016719700000000, -0.0023094600000000 ] - [ -0.0026457500000000, 0.0029220600000000, 0.0012641900000000 ] - [ 0.0001159500000000, -0.0000242600000000, -0.0004995500000000 ] - [ -0.0000305500000000, 0.0000305600000000, -0.0004599900000000 ] - [ -0.0283976000000000, 0.0144421800000000, 0.0365191400000000 ] - [ -0.0013463900000000, -0.0007433100000000, 0.0003944700000000 ] - [ -0.0000215800000000, -0.0003059800000000, -0.0001153100000000 ] - [ 0.0006655100000000, -0.0027450300000000, -0.0013128200000000 ] - [ 0.0000721800000000, 0.0002880600000000, -0.0008554300000000 ] - [ -0.0002027300000000, -0.0006004300000000, -0.0016689500000000 ] - [ 0.0001271500000000, -0.0000601600000000, 0.0000583400000000 ] - [ 0.0032047200000000, 0.0003594200000000, -0.0013115700000000 ] - [ 0.0004958100000000, -0.0001394000000000, -0.0011440500000000 ] - [ 0.0000429900000000, -0.0001765200000000, -0.0003463400000000 ] - [ -0.0000898600000000, 0.0000861800000000, -0.0003782900000000 ] - [ -0.0001456600000000, -0.0001002700000000, -0.0003596900000000 ] - [ -0.0001424700000000, 0.0000517400000000, -0.0016816500000000 ] - [ -0.0000626100000000, -0.0003333800000000, -0.0008512800000000 ] - [ -0.0004912800000000, 0.0001384000000000, -0.0011912400000000 ] - [ 0.0001763600000000, 0.0000767800000000, -0.0003598200000000 ] - [ 0.0268864100000000, -0.0172300800000000, -0.0267636200000000 ] - [ 0.0014320700000000, 0.0015735600000000, 0.0016445600000000 ] - [ -0.0000619800000000, 0.0000356200000000, 0.0022959900000000 ] - [ 0.0002226000000000, 0.0005323800000000, 0.0022195900000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000581699, 0.0000000000000000 ] forces: - [ 0.0016324400000000, 0.0009734900000000, -0.0005559500000000 ] - [ 0.0032217900000000, 0.0017933200000000, 0.0011821400000000 ] - [ 0.0026345400000000, 0.0014723000000000, -0.0009105700000000 ] - [ 0.0019505200000000, 0.0003994400000000, 0.0008149200000000 ] - [ 0.0039463400000000, -0.0043098300000000, -0.0025769200000000 ] - [ -0.0015300600000000, 0.0005997700000000, -0.0000821000000000 ] - [ -0.0009651400000000, 0.0009143700000000, -0.0001775000000000 ] - [ 0.0036203600000000, -0.0037338300000000, 0.0023013500000000 ] - [ -0.0004292000000000, 0.0004994300000000, -0.0003564000000000 ] - [ 0.0002146800000000, 0.0002114100000000, 0.0001539100000000 ] - [ -0.0003588000000000, -0.0001093400000000, 0.0001047300000000 ] - [ -0.0001102300000000, -0.0000725500000000, 0.0006119400000000 ] - [ 0.0001014800000000, -0.0002737300000000, -0.0001382600000000 ] - [ 0.0000760600000000, 0.0001625400000000, -0.0007401800000000 ] - [ 0.0006490500000000, 0.0004840000000000, 0.0004825800000000 ] - [ -0.0002191700000000, 0.0002994600000000, -0.0001196400000000 ] - [ -0.0017268100000000, -0.0007934400000000, -0.0000020600000000 ] - [ -0.0053011800000000, 0.0021919100000000, 0.0000019800000000 ] - [ 0.0013416300000000, -0.0010080500000000, 0.0000015800000000 ] - [ 0.0001094000000000, -0.0000642600000000, -0.0000002200000000 ] - [ 0.0309929300000000, -0.0204717200000000, -0.0281733200000000 ] - [ 0.0015760200000000, 0.0002687200000000, -0.0010269700000000 ] - [ 0.0019930000000000, 0.0002815400000000, 0.0018264100000000 ] - [ 0.0133774800000000, 0.0207575900000000, 0.0180526400000000 ] - [ -0.0014233800000000, -0.0001382700000000, 0.0011591400000000 ] - [ -0.0014076500000000, -0.0005461300000000, -0.0019730900000000 ] - [ 0.0298722700000000, -0.0197166800000000, 0.0264234000000000 ] - [ 0.0134734000000000, 0.0199855800000000, -0.0169401700000000 ] - [ 0.0001277000000000, 0.0000210800000000, -0.0003362600000000 ] - [ -0.0005680900000000, -0.0000980900000000, 0.0001723300000000 ] - [ -0.0001603900000000, -0.0000763000000000, 0.0006192700000000 ] - [ -0.0000804800000000, 0.0002032000000000, 0.0003606600000000 ] - [ 0.0004442700000000, 0.0002503600000000, 0.0001367600000000 ] - [ 0.0004648500000000, -0.0001598300000000, -0.0009305700000000 ] - [ -0.0002838200000000, 0.0000014300000000, -0.0004586600000000 ] - [ -0.0000606800000000, -0.0002071200000000, 0.0004318600000000 ] - [ -0.0959787400000000, 0.0000081200000000, 0.0006512000000000 ] - [ -0.0056681900000000, -0.0014899200000000, 0.0000009300000000 ] - [ 0.0003911500000000, -0.0000000100000000, 0.0000015400000000 ] - [ 0.0040606500000000, 0.0014900600000000, 0.0000075900000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004663800000000, 0.0002740800000000, 0.0013021800000000 ] - [ -0.0047073000000000, -0.0030245200000000, -0.0036595500000000 ] - [ 0.0047073000000000, 0.0030245200000000, -0.0036595500000000 ] - [ 0.0004663800000000, -0.0002740800000000, 0.0013021800000000 ] - [ 0.0034599900000000, -0.0054034300000000, -0.0040412200000000 ] - [ -0.0004132500000000, 0.0000410400000000, 0.0009226700000000 ] - [ 0.0004132500000000, -0.0000410400000000, 0.0009226700000000 ] - [ -0.0034599900000000, 0.0054034300000000, -0.0040412200000000 ] - [ -0.0005346900000000, 0.0004696300000000, 0.0011442900000000 ] - [ 0.0004482400000000, 0.0004878500000000, 0.0011112100000000 ] - [ -0.0004482400000000, -0.0004878500000000, 0.0011112100000000 ] - [ 0.0005346900000000, -0.0004696300000000, 0.0011442900000000 ] - [ -0.0000606200000000, -0.0002357500000000, 0.0007375100000000 ] - [ -0.0002173200000000, 0.0001039000000000, 0.0007682900000000 ] - [ 0.0002173200000000, -0.0001039000000000, 0.0007682900000000 ] - [ 0.0000606200000000, 0.0002357500000000, 0.0007375100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013786800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067699100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013748900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013739200000000 ] - [ -0.0267272200000000, 0.0165486200000000, 0.0263911900000000 ] - [ 0.0000097300000000, -0.0008368700000000, -0.0012717200000000 ] - [ -0.0000097300000000, 0.0008368700000000, -0.0012717200000000 ] - [ 0.0169996200000000, 0.0278141100000000, 0.0273818000000000 ] - [ 0.0007910600000000, 0.0003308000000000, -0.0020332800000000 ] - [ -0.0007910600000000, -0.0003308000000000, -0.0020332800000000 ] - [ 0.0267272200000000, -0.0165486200000000, 0.0263911900000000 ] - [ -0.0169996200000000, -0.0278141100000000, 0.0273818000000000 ] - [ 0.0010270600000000, -0.0004105800000000, -0.0026669000000000 ] - [ 0.0005397600000000, -0.0003865000000000, -0.0018253000000000 ] - [ -0.0005397600000000, 0.0003865000000000, -0.0018253000000000 ] - [ -0.0004691400000000, -0.0007027800000000, -0.0019026400000000 ] - [ 0.0003295600000000, 0.0008689900000000, -0.0025924500000000 ] - [ -0.0003295600000000, -0.0008689900000000, -0.0025924500000000 ] - [ -0.0010270600000000, 0.0004105800000000, -0.0026669000000000 ] - [ 0.0004691400000000, 0.0007027800000000, -0.0019026400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1029233200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069370700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068759500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069357600000000 ]