# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c3acaef-2f08-46a3-af3b-e034c62d3b5d/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 Na6MgO4 / P4_2/nmc (137) / materials id 755084](https://mdr.nims.go.jp/datasets/1eee318a-a54e-4194-ad53-dc8e162057af) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.415729490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.415729490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.451190880000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.287646910000000, 0.287646910000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.287646910000000, 0.712353090000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.410909750000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.910909750000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.712353090000000, 0.287646910000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.712353090000000, 0.712353090000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.787646910000000, 0.787646910000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.787646910000000, 0.212353090000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.089090250000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.589090250000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.212353090000000, 0.787646910000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.212353090000000, 0.212353090000000, 0.000000000000000 ] mass: 22.989769 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: O # 15 coordinates: [ 0.242265050000000, 0.000000000000000, 0.682482340000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.742265050000000, 0.182482340000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.257734950000000, 0.182482340000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.757734950000000, 0.000000000000000, 0.682482340000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.742265050000000, 0.500000000000000, 0.817517660000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.757734950000000, 0.317517660000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.242265050000000, 0.317517660000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.257734950000000, 0.500000000000000, 0.817517660000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.134848500251861, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.134848500251861, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183446153696236 ] # c*unit_cell: lattice: - [ 7.415729490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.415729490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.451190880000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.287646910000000, 0.287646910000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.287646910000000, 0.712353090000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.410909750000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.910909750000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.712353090000000, 0.287646910000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.712353090000000, 0.712353090000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.787646910000000, 0.787646910000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.787646910000000, 0.212353090000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.089090250000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.589090250000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.212353090000000, 0.787646910000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.212353090000000, 0.212353090000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.242265050000000, 0.000000000000000, 0.682482340000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.742265050000000, 0.182482340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.257734950000000, 0.182482340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.757734950000000, 0.000000000000000, 0.682482340000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.742265050000000, 0.500000000000000, 0.817517660000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.757734950000000, 0.317517660000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.242265050000000, 0.317517660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.257734950000000, 0.500000000000000, 0.817517660000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 7.415729490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.415729490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.902381760000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.287646910000000, 0.287646910000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.287646910000000, 0.287646910000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.287646910000000, 0.712353090000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.287646910000000, 0.712353090000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.205454875000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.705454875000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.455454875000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.955454875000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.712353090000000, 0.287646910000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.712353090000000, 0.287646910000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.712353090000000, 0.712353090000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.712353090000000, 0.712353090000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.787646910000000, 0.787646910000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.787646910000000, 0.787646910000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.787646910000000, 0.212353090000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.787646910000000, 0.212353090000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.044545125000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.544545125000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.294545125000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.794545125000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.212353090000000, 0.787646910000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.212353090000000, 0.787646910000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.212353090000000, 0.212353090000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.212353090000000, 0.212353090000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Mg # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.242265050000000, 0.000000000000000, 0.341241170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.242265050000000, 0.000000000000000, 0.841241170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.742265050000000, 0.091241170000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.742265050000000, 0.591241170000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.257734950000000, 0.091241170000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.257734950000000, 0.591241170000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.757734950000000, 0.000000000000000, 0.341241170000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.757734950000000, 0.000000000000000, 0.841241170000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.742265050000000, 0.500000000000000, 0.408758830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.742265050000000, 0.500000000000000, 0.908758830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.757734950000000, 0.158758830000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.757734950000000, 0.658758830000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.242265050000000, 0.158758830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.242265050000000, 0.658758830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.257734950000000, 0.500000000000000, 0.408758830000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.257734950000000, 0.500000000000000, 0.908758830000000 ] mass: 15.999400 reduced_to: 43displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0411600500000000, 0.0077824600000000, 0.0065242400000000 ] - [ -0.0002860100000000, -0.0000533900000000, -0.0000868000000000 ] - [ -0.0019391400000000, 0.0001464900000000, 0.0001593300000000 ] - [ -0.0000719200000000, 0.0000694500000000, -0.0000490000000000 ] - [ 0.0025757700000000, -0.0078878000000000, -0.0012403600000000 ] - [ -0.0000280500000000, -0.0001318600000000, 0.0004321100000000 ] - [ 0.0000956800000000, -0.0015681100000000, 0.0019695700000000 ] - [ 0.0000395600000000, -0.0002934700000000, -0.0000312400000000 ] - [ 0.0084887000000000, -0.0001640200000000, -0.0003841700000000 ] - [ 0.0002612800000000, -0.0000718700000000, -0.0000125400000000 ] - [ 0.0009808300000000, 0.0003205300000000, -0.0000207400000000 ] - [ 0.0000698800000000, 0.0000953600000000, 0.0000152200000000 ] - [ 0.0004895100000000, -0.0000305800000000, 0.0001586500000000 ] - [ -0.0000966100000000, -0.0000223300000000, 0.0000301500000000 ] - [ 0.0012284900000000, 0.0000637300000000, 0.0001475200000000 ] - [ 0.0006590100000000, 0.0000323200000000, -0.0000181400000000 ] - [ 0.0011136700000000, -0.0012000300000000, 0.0014971400000000 ] - [ 0.0003435900000000, -0.0003330900000000, -0.0010429700000000 ] - [ 0.0078289600000000, -0.0077442800000000, -0.0032610500000000 ] - [ 0.0000257000000000, -0.0000856300000000, -0.0003027400000000 ] - [ -0.0005098100000000, -0.0000378600000000, 0.0002615000000000 ] - [ 0.0002174200000000, -0.0000549600000000, -0.0002061300000000 ] - [ -0.0021784400000000, 0.0005833100000000, 0.0026387300000000 ] - [ -0.0017516300000000, 0.0005772800000000, -0.0027505600000000 ] - [ 0.0004486000000000, 0.0015140800000000, -0.0026132300000000 ] - [ -0.0001894000000000, 0.0016855700000000, 0.0020779400000000 ] - [ 0.0054981500000000, 0.0078379300000000, -0.0013882800000000 ] - [ 0.0000156300000000, 0.0001419900000000, 0.0000926800000000 ] - [ 0.0050839700000000, -0.0001420700000000, 0.0001297400000000 ] - [ 0.0004359200000000, 0.0000021300000000, -0.0001648200000000 ] - [ -0.0000062900000000, -0.0006518800000000, 0.0005397200000000 ] - [ 0.0002942200000000, -0.0001158700000000, 0.0001460100000000 ] - [ 0.0070939500000000, -0.0004439900000000, -0.0032058600000000 ] - [ 0.0001906900000000, 0.0000712600000000, -0.0008768300000000 ] - [ -0.0025409200000000, 0.0004616100000000, 0.0001037700000000 ] - [ -0.0004131300000000, 0.0000181500000000, -0.0001336500000000 ] - [ -0.0026376100000000, -0.0006377800000000, -0.0004225000000000 ] - [ -0.0011088000000000, -0.0000887500000000, 0.0000962900000000 ] - [ -0.0005779800000000, 0.0006892900000000, -0.0000305100000000 ] - [ -0.0001047900000000, 0.0000637800000000, 0.0000395900000000 ] - [ 0.0059426300000000, 0.0000354300000000, 0.0011063700000000 ] - [ -0.0001651600000000, -0.0000806000000000, 0.0002741000000000 ] - [ 0.0050571500000000, -0.0002732900000000, -0.0001343200000000 ] - [ 0.0012867900000000, -0.0000786400000000, -0.0000639000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0413551100000000, -0.0077516000000000, -0.0058624700000000 ] - [ 0.0001361800000000, -0.0001031600000000, 0.0000643500000000 ] - [ 0.0017873500000000, -0.0000129500000000, -0.0001618400000000 ] - [ -0.0000777500000000, 0.0000798500000000, 0.0000450300000000 ] - [ -0.0026002300000000, 0.0078339200000000, 0.0022144700000000 ] - [ 0.0000263700000000, 0.0001365100000000, 0.0005607800000000 ] - [ -0.0001005500000000, 0.0015618200000000, -0.0009661700000000 ] - [ -0.0000365000000000, 0.0002977100000000, 0.0010373300000000 ] - [ -0.0082307900000000, -0.0000046700000000, 0.0003636500000000 ] - [ -0.0001067700000000, -0.0000817900000000, 0.0000122800000000 ] - [ -0.0008237100000000, -0.0001563500000000, 0.0000308900000000 ] - [ 0.0000864600000000, 0.0000534500000000, 0.0000018200000000 ] - [ -0.0006446300000000, -0.0001253100000000, -0.0001733700000000 ] - [ -0.0000586800000000, -0.0001223000000000, -0.0000436500000000 ] - [ -0.0013870900000000, 0.0000985000000000, -0.0001445600000000 ] - [ -0.0008171000000000, 0.0001166600000000, 0.0000294900000000 ] - [ -0.0011157700000000, 0.0011977800000000, -0.0025053000000000 ] - [ -0.0003348600000000, 0.0003322300000000, 0.0000559000000000 ] - [ -0.0078832700000000, 0.0078554900000000, 0.0022846900000000 ] - [ -0.0000304800000000, 0.0000874500000000, -0.0006949700000000 ] - [ 0.0006615300000000, -0.0001166500000000, -0.0002555600000000 ] - [ -0.0000629000000000, -0.0000949700000000, 0.0002055500000000 ] - [ 0.0023513700000000, -0.0004153500000000, -0.0025818500000000 ] - [ 0.0019356800000000, -0.0004145100000000, 0.0027380600000000 ] - [ -0.0004373700000000, -0.0015373400000000, 0.0026133800000000 ] - [ 0.0001697700000000, -0.0016951300000000, -0.0020614300000000 ] - [ -0.0055458900000000, -0.0079128700000000, 0.0013703000000000 ] - [ -0.0000196100000000, -0.0001367500000000, -0.0001028000000000 ] - [ -0.0053416000000000, 0.0001568800000000, -0.0002915100000000 ] - [ -0.0006793900000000, -0.0000027100000000, 0.0000140100000000 ] - [ 0.0000131400000000, 0.0004085700000000, -0.0006849000000000 ] - [ -0.0002858000000000, -0.0001272600000000, -0.0002930100000000 ] - [ -0.0068398800000000, 0.0006500300000000, 0.0027199300000000 ] - [ -0.0001807300000000, 0.0001725800000000, 0.0007267500000000 ] - [ 0.0027734900000000, -0.0004448400000000, -0.0002548600000000 ] - [ 0.0006578500000000, -0.0000201800000000, -0.0000213400000000 ] - [ 0.0023897500000000, 0.0006234700000000, 0.0005524000000000 ] - [ 0.0008687400000000, 0.0000943800000000, 0.0000473800000000 ] - [ 0.0005717400000000, -0.0004519300000000, 0.0001850900000000 ] - [ 0.0001020800000000, 0.0001829400000000, 0.0001079700000000 ] - [ -0.0065501500000000, -0.0003897600000000, -0.0012311400000000 ] - [ 0.0001620800000000, -0.0001639900000000, -0.0001254200000000 ] - [ -0.0048103600000000, 0.0002612800000000, 0.0002707300000000 ] - [ -0.0010468500000000, 0.0000808600000000, 0.0002039700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0060584900000000, -0.0063449400000000, -0.0421501100000000 ] - [ -0.0001445700000000, -0.0000035200000000, 0.0013366700000000 ] - [ 0.0000881100000000, -0.0003022000000000, -0.0023795900000000 ] - [ -0.0001206300000000, 0.0000641000000000, 0.0008347500000000 ] - [ -0.0016903300000000, 0.0025294600000000, -0.0028643000000000 ] - [ -0.0000350900000000, -0.0001870800000000, 0.0012604600000000 ] - [ 0.0015096100000000, -0.0019482900000000, 0.0015956500000000 ] - [ -0.0004417000000000, 0.0006282600000000, 0.0015053200000000 ] - [ 0.0004420500000000, -0.0002463300000000, -0.0023864300000000 ] - [ 0.0000867200000000, -0.0000313500000000, 0.0008351300000000 ] - [ 0.0000983100000000, 0.0000578500000000, -0.0010282300000000 ] - [ 0.0000711000000000, 0.0000823000000000, 0.0006062500000000 ] - [ -0.0002445500000000, -0.0000412800000000, 0.0001786200000000 ] - [ -0.0001139200000000, 0.0000912600000000, 0.0001714300000000 ] - [ -0.0002186100000000, 0.0002867300000000, 0.0007099600000000 ] - [ -0.0000559300000000, -0.0001813700000000, 0.0001453400000000 ] - [ 0.0019259200000000, -0.0015000800000000, 0.0006069100000000 ] - [ -0.0006307000000000, 0.0004518300000000, 0.0005040500000000 ] - [ -0.0024905000000000, 0.0016635000000000, -0.0038935400000000 ] - [ 0.0001869100000000, 0.0000374200000000, 0.0002649400000000 ] - [ 0.0003327100000000, -0.0001024200000000, 0.0001527000000000 ] - [ -0.0001300500000000, 0.0000666600000000, 0.0006978500000000 ] - [ 0.0026560200000000, 0.0028007200000000, 0.0100967900000000 ] - [ -0.0026905500000000, -0.0025510500000000, 0.0102338700000000 ] - [ -0.0022842900000000, -0.0024267000000000, 0.0032350000000000 ] - [ 0.0024400900000000, 0.0023170500000000, 0.0032518100000000 ] - [ -0.0007450800000000, 0.0007899300000000, -0.0040197100000000 ] - [ 0.0002038100000000, -0.0002103200000000, 0.0010057000000000 ] - [ -0.0001134300000000, -0.0016061700000000, 0.0064141100000000 ] - [ -0.0003765500000000, -0.0003393700000000, -0.0018229200000000 ] - [ 0.0003846100000000, 0.0006534800000000, 0.0005555100000000 ] - [ -0.0004043000000000, -0.0005542400000000, -0.0014103300000000 ] - [ -0.0029642500000000, 0.0008988700000000, 0.0078503800000000 ] - [ -0.0011932600000000, 0.0003696900000000, -0.0029426700000000 ] - [ -0.0003253600000000, -0.0000967200000000, 0.0016954600000000 ] - [ 0.0003569300000000, -0.0000638100000000, -0.0013732600000000 ] - [ -0.0009083700000000, -0.0003869100000000, 0.0007205700000000 ] - [ 0.0003097600000000, 0.0004076800000000, -0.0012677600000000 ] - [ 0.0000947800000000, 0.0005744400000000, 0.0018413400000000 ] - [ 0.0000654300000000, -0.0001067200000000, -0.0012137700000000 ] - [ 0.0014863500000000, -0.0001628400000000, 0.0065150300000000 ] - [ 0.0003479000000000, 0.0001302800000000, -0.0016755300000000 ] - [ -0.0007012500000000, 0.0033161700000000, 0.0083750700000000 ] - [ -0.0001223600000000, 0.0011760600000000, -0.0027685200000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0025251600000000, -0.0078506100000000, -0.0016729900000000 ] - [ -0.0001043800000000, -0.0001614600000000, -0.0000376900000000 ] - [ 0.0025251600000000, 0.0078506100000000, -0.0016729900000000 ] - [ -0.0001043800000000, 0.0001614600000000, -0.0000376900000000 ] - [ -0.0285645300000000, 0.0000000000000000, 0.0001422400000000 ] - [ -0.0002637000000000, 0.0000000000000000, 0.0004939500000000 ] - [ -0.0032232100000000, 0.0000000000000000, 0.0004684000000000 ] - [ -0.0032401000000000, 0.0000000000000000, 0.0005326600000000 ] - [ 0.0026545200000000, 0.0077500600000000, 0.0016920500000000 ] - [ 0.0000511700000000, 0.0000143500000000, 0.0000377900000000 ] - [ 0.0026545200000000, -0.0077500600000000, 0.0016920500000000 ] - [ 0.0000511700000000, -0.0000143500000000, 0.0000377900000000 ] - [ 0.0010350800000000, -0.0016559000000000, -0.0019473800000000 ] - [ 0.0002608500000000, -0.0003709600000000, 0.0006273800000000 ] - [ 0.0010350800000000, 0.0016559000000000, -0.0019473800000000 ] - [ 0.0002608500000000, 0.0003709600000000, 0.0006273800000000 ] - [ 0.0000316200000000, 0.0000000000000000, -0.0005019800000000 ] - [ 0.0003250400000000, 0.0000000000000000, -0.0004965300000000 ] - [ 0.0007659100000000, 0.0000000000000000, -0.0004968600000000 ] - [ 0.0000251200000000, 0.0000000000000000, -0.0004960300000000 ] - [ 0.0011920900000000, 0.0014773200000000, 0.0019300400000000 ] - [ 0.0004146200000000, 0.0002242600000000, -0.0006278000000000 ] - [ 0.0011920900000000, -0.0014773200000000, 0.0019300400000000 ] - [ 0.0004146200000000, -0.0002242600000000, -0.0006278000000000 ] - [ 0.0002869100000000, 0.0000000000000000, -0.0000010600000000 ] - [ -0.0008467100000000, 0.0000000000000000, -0.0000010100000000 ] - [ 0.0080908800000000, 0.0000000000000000, 0.0000304300000000 ] - [ 0.0005256000000000, 0.0000000000000000, -0.0000101800000000 ] - [ 0.0035535300000000, 0.0000000000000000, -0.0003824500000000 ] - [ -0.0002480000000000, 0.0000000000000000, -0.0006983800000000 ] - [ 0.0044898800000000, -0.0000966600000000, -0.0000528100000000 ] - [ 0.0007327400000000, -0.0001238500000000, -0.0000738200000000 ] - [ 0.0044898800000000, 0.0000966600000000, -0.0000528100000000 ] - [ 0.0007327400000000, 0.0001238500000000, -0.0000738200000000 ] - [ 0.0041512500000000, 0.0000000000000000, 0.0005040200000000 ] - [ 0.0000104900000000, 0.0000000000000000, 0.0005546200000000 ] - [ -0.0001378300000000, 0.0000000000000000, -0.0005531200000000 ] - [ -0.0000075200000000, 0.0000000000000000, -0.0000949700000000 ] - [ -0.0035975100000000, 0.0001358300000000, 0.0000767000000000 ] - [ -0.0004412000000000, 0.0001269300000000, 0.0000781300000000 ] - [ -0.0035975100000000, -0.0001358300000000, 0.0000767000000000 ] - [ -0.0004412000000000, -0.0001269300000000, 0.0000781300000000 ] - [ 0.0001097300000000, 0.0000000000000000, 0.0006987100000000 ] - [ 0.0002294800000000, 0.0000000000000000, 0.0002483400000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0080000700000000, 0.0078053700000000, 0.0025186100000000 ] - [ -0.0002112800000000, -0.0000445300000000, -0.0001908600000000 ] - [ 0.0077355400000000, 0.0079024500000000, -0.0024960300000000 ] - [ 0.0000598500000000, 0.0000992900000000, 0.0001928800000000 ] - [ 0.0000000000000000, -0.0625828600000000, 0.0010199500000000 ] - [ 0.0000000000000000, -0.0001746500000000, 0.0004950600000000 ] - [ 0.0000000000000000, -0.0032394200000000, 0.0004704900000000 ] - [ 0.0000000000000000, -0.0032276100000000, 0.0005283000000000 ] - [ 0.0080000700000000, 0.0078053700000000, 0.0025186100000000 ] - [ 0.0002112800000000, -0.0000445300000000, -0.0001908600000000 ] - [ -0.0077355400000000, 0.0079024500000000, -0.0024960300000000 ] - [ -0.0000598500000000, 0.0000992900000000, 0.0001928800000000 ] - [ -0.0012807500000000, 0.0000195100000000, 0.0014926300000000 ] - [ -0.0004089200000000, -0.0000338000000000, -0.0004471800000000 ] - [ 0.0011251600000000, 0.0001802000000000, -0.0014946300000000 ] - [ 0.0002591600000000, 0.0001087800000000, 0.0004534100000000 ] - [ 0.0000000000000000, 0.0007790600000000, -0.0005018500000000 ] - [ 0.0000000000000000, -0.0000672300000000, -0.0004949900000000 ] - [ 0.0000000000000000, 0.0007635200000000, -0.0005020500000000 ] - [ 0.0000000000000000, 0.0000248300000000, -0.0004951900000000 ] - [ 0.0012807500000000, 0.0000195100000000, 0.0014926300000000 ] - [ 0.0004089200000000, -0.0000338000000000, -0.0004471800000000 ] - [ -0.0011251600000000, 0.0001802000000000, -0.0014946300000000 ] - [ -0.0002591600000000, 0.0001087800000000, 0.0004534100000000 ] - [ 0.0000000000000000, 0.0038530400000000, -0.0000122400000000 ] - [ 0.0000000000000000, 0.0006093300000000, 0.0000120100000000 ] - [ 0.0000000000000000, -0.0016446100000000, -0.0000005100000000 ] - [ 0.0000000000000000, 0.0000644800000000, -0.0000092900000000 ] - [ -0.0001198200000000, 0.0050324100000000, -0.0000824600000000 ] - [ -0.0001243500000000, 0.0006472700000000, -0.0000780300000000 ] - [ 0.0000000000000000, 0.0130666700000000, 0.0055870100000000 ] - [ 0.0000000000000000, -0.0002197600000000, 0.0002264400000000 ] - [ 0.0000000000000000, 0.0140564800000000, -0.0062755000000000 ] - [ 0.0000000000000000, 0.0000354500000000, -0.0003853200000000 ] - [ 0.0001198200000000, 0.0050324100000000, -0.0000824600000000 ] - [ 0.0001243500000000, 0.0006472700000000, -0.0000780300000000 ] - [ -0.0001315800000000, -0.0014080700000000, 0.0000692600000000 ] - [ -0.0001192500000000, -0.0013574000000000, 0.0000744700000000 ] - [ 0.0000000000000000, 0.0001058200000000, 0.0002110100000000 ] - [ 0.0000000000000000, 0.0001380500000000, 0.0000381300000000 ] - [ 0.0000000000000000, -0.0001306500000000, -0.0000514900000000 ] - [ 0.0000000000000000, -0.0001129000000000, 0.0001159200000000 ] - [ 0.0001315800000000, -0.0014080700000000, 0.0000692600000000 ] - [ 0.0001192500000000, -0.0013574000000000, 0.0000744700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0017924700000000, 0.0026729100000000, -0.0033943000000000 ] - [ -0.0001410600000000, -0.0002657200000000, 0.0007666300000000 ] - [ -0.0017924700000000, -0.0026729100000000, -0.0033943000000000 ] - [ -0.0001410600000000, 0.0002657200000000, 0.0007666300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0474551800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017617700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139233700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137239900000000 ] - [ 0.0017924700000000, 0.0026729100000000, -0.0033943000000000 ] - [ 0.0001410600000000, -0.0002657200000000, 0.0007666300000000 ] - [ 0.0017924700000000, -0.0026729100000000, -0.0033943000000000 ] - [ 0.0001410600000000, 0.0002657200000000, 0.0007666300000000 ] - [ -0.0020645000000000, 0.0013767200000000, 0.0011020400000000 ] - [ 0.0004840900000000, -0.0006120000000000, 0.0010014900000000 ] - [ -0.0020645000000000, -0.0013767200000000, 0.0011020400000000 ] - [ 0.0004840900000000, 0.0006120000000000, 0.0010014900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006386700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000881800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011672900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000821000000000 ] - [ 0.0020645000000000, 0.0013767200000000, 0.0011020400000000 ] - [ -0.0004840900000000, -0.0006120000000000, 0.0010014900000000 ] - [ 0.0020645000000000, -0.0013767200000000, 0.0011020400000000 ] - [ -0.0004840900000000, 0.0006120000000000, 0.0010014900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017809000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002169000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030668100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011349000000000 ] - [ -0.0003406700000000, 0.0000000000000000, 0.0054931700000000 ] - [ -0.0011090600000000, 0.0000000000000000, -0.0022039000000000 ] - [ 0.0000000000000000, 0.0062124000000000, 0.0092214600000000 ] - [ 0.0000000000000000, 0.0004816700000000, -0.0019625600000000 ] - [ 0.0000000000000000, -0.0062124000000000, 0.0092214600000000 ] - [ 0.0000000000000000, -0.0004816700000000, -0.0019625600000000 ] - [ 0.0003406700000000, 0.0000000000000000, 0.0054931700000000 ] - [ 0.0011090600000000, 0.0000000000000000, -0.0022039000000000 ] - [ -0.0003629100000000, 0.0000000000000000, 0.0003640800000000 ] - [ 0.0004314100000000, 0.0000000000000000, -0.0010322700000000 ] - [ 0.0000000000000000, 0.0006329400000000, 0.0024278800000000 ] - [ 0.0000000000000000, -0.0000533700000000, -0.0012814000000000 ] - [ 0.0000000000000000, -0.0006329400000000, 0.0024278800000000 ] - [ 0.0000000000000000, 0.0000533700000000, -0.0012814000000000 ] - [ 0.0003629100000000, 0.0000000000000000, 0.0003640800000000 ] - [ -0.0004314100000000, 0.0000000000000000, -0.0010322700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0016612900000000, -0.0028637000000000, 0.0033605600000000 ] - [ -0.0000124500000000, 0.0001269100000000, -0.0007623700000000 ] - [ 0.0016612900000000, 0.0028637000000000, 0.0033605600000000 ] - [ -0.0000124500000000, -0.0001269100000000, -0.0007623700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0485383400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007666400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0127219000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0129215900000000 ] - [ -0.0016612900000000, -0.0028637000000000, 0.0033605600000000 ] - [ 0.0000124500000000, 0.0001269100000000, -0.0007623700000000 ] - [ -0.0016612900000000, 0.0028637000000000, 0.0033605600000000 ] - [ 0.0000124500000000, -0.0001269100000000, -0.0007623700000000 ] - [ 0.0019323800000000, -0.0015582900000000, -0.0010933600000000 ] - [ -0.0006222000000000, 0.0004622100000000, -0.0010027800000000 ] - [ 0.0019323800000000, 0.0015582900000000, -0.0010933600000000 ] - [ -0.0006222000000000, -0.0004622100000000, -0.0010027800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003551400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009122400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001585400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009086800000000 ] - [ -0.0019323800000000, -0.0015582900000000, -0.0010933600000000 ] - [ 0.0006222000000000, 0.0004622100000000, -0.0010027800000000 ] - [ -0.0019323800000000, 0.0015582900000000, -0.0010933600000000 ] - [ 0.0006222000000000, -0.0004622100000000, -0.0010027800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017815300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002261300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030658400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011581500000000 ] - [ -0.0001067400000000, 0.0000000000000000, -0.0054866300000000 ] - [ 0.0008789000000000, 0.0000000000000000, 0.0020569600000000 ] - [ 0.0000000000000000, -0.0067783500000000, -0.0095381400000000 ] - [ 0.0000000000000000, -0.0007164900000000, 0.0018004800000000 ] - [ 0.0000000000000000, 0.0067783500000000, -0.0095381400000000 ] - [ 0.0000000000000000, 0.0007164900000000, 0.0018004800000000 ] - [ 0.0001067400000000, 0.0000000000000000, -0.0054866300000000 ] - [ -0.0008789000000000, 0.0000000000000000, 0.0020569600000000 ] - [ 0.0001029900000000, 0.0000000000000000, -0.0001935100000000 ] - [ -0.0006847500000000, 0.0000000000000000, 0.0011759300000000 ] - [ 0.0000000000000000, -0.0003758200000000, -0.0022716400000000 ] - [ 0.0000000000000000, 0.0003089500000000, 0.0014470900000000 ] - [ 0.0000000000000000, 0.0003758200000000, -0.0022716400000000 ] - [ 0.0000000000000000, -0.0003089500000000, 0.0014470900000000 ] - [ -0.0001029900000000, 0.0000000000000000, -0.0001935100000000 ] - [ 0.0006847500000000, 0.0000000000000000, 0.0011759300000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003692800000000, 0.0016100400000000, -0.0023034500000000 ] - [ -0.0002573500000000, 0.0014558700000000, 0.0024330100000000 ] - [ 0.0003692800000000, -0.0016100400000000, -0.0023034500000000 ] - [ -0.0002573500000000, -0.0014558700000000, 0.0024330100000000 ] - [ 0.0002864800000000, 0.0000000000000000, 0.0004986000000000 ] - [ -0.0008555800000000, 0.0000000000000000, 0.0004970900000000 ] - [ 0.0000642100000000, 0.0000000000000000, 0.0004970300000000 ] - [ -0.0016725600000000, 0.0000000000000000, 0.0005015200000000 ] - [ 0.0005129400000000, -0.0017734400000000, 0.0023179100000000 ] - [ -0.0000996000000000, -0.0016036200000000, -0.0024318500000000 ] - [ 0.0005129400000000, 0.0017734400000000, 0.0023179100000000 ] - [ -0.0000996000000000, 0.0016036200000000, -0.0024318500000000 ] - [ 0.0054609400000000, 0.0078403200000000, 0.0007538900000000 ] - [ -0.0000567600000000, 0.0000617600000000, -0.0002090900000000 ] - [ 0.0054609400000000, -0.0078403200000000, 0.0007538900000000 ] - [ -0.0000567600000000, -0.0000617600000000, -0.0002090900000000 ] - [ 0.0081003500000000, 0.0000000000000000, -0.0005014700000000 ] - [ 0.0005169200000000, 0.0000000000000000, -0.0004942700000000 ] - [ 0.0006028800000000, 0.0000000000000000, -0.0004956900000000 ] - [ 0.0038528600000000, 0.0000000000000000, -0.0005095100000000 ] - [ 0.0055790900000000, -0.0079124500000000, -0.0007610100000000 ] - [ 0.0000962700000000, -0.0002153800000000, 0.0002126500000000 ] - [ 0.0055790900000000, 0.0079124500000000, -0.0007610100000000 ] - [ 0.0000962700000000, 0.0002153800000000, 0.0002126500000000 ] - [ -0.1087423900000000, 0.0000000000000000, 0.0012044200000000 ] - [ -0.0005695700000000, 0.0000000000000000, -0.0000003100000000 ] - [ -0.0005651500000000, 0.0000000000000000, -0.0000004100000000 ] - [ 0.0019742000000000, 0.0000000000000000, -0.0000102500000000 ] - [ -0.0000811800000000, 0.0000000000000000, -0.0004329800000000 ] - [ -0.0005300600000000, 0.0000000000000000, -0.0008657500000000 ] - [ 0.0145465500000000, -0.0001963200000000, -0.0001276700000000 ] - [ 0.0010720100000000, -0.0001216300000000, -0.0000773000000000 ] - [ 0.0145465500000000, 0.0001963200000000, -0.0001276700000000 ] - [ 0.0010720100000000, 0.0001216300000000, -0.0000773000000000 ] - [ 0.0001715600000000, 0.0000000000000000, 0.0002750700000000 ] - [ -0.0002798600000000, 0.0000000000000000, 0.0007138800000000 ] - [ -0.0001408600000000, 0.0000000000000000, -0.0002335400000000 ] - [ 0.0268789400000000, 0.0000000000000000, -0.0081450600000000 ] - [ -0.0023379300000000, 0.0001133400000000, 0.0000716500000000 ] - [ -0.0020511900000000, 0.0001292200000000, 0.0000769000000000 ] - [ -0.0023379300000000, -0.0001133400000000, 0.0000716500000000 ] - [ -0.0020511900000000, -0.0001292200000000, 0.0000769000000000 ] - [ 0.0001040800000000, 0.0000000000000000, 0.0003884700000000 ] - [ 0.0252162500000000, 0.0000000000000000, 0.0072019000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0027103800000000, -0.0021639900000000, 0.0032414100000000 ] - [ 0.0019758400000000, 0.0025308400000000, 0.0032196200000000 ] - [ -0.0027103800000000, 0.0021639900000000, 0.0032414100000000 ] - [ 0.0019758400000000, -0.0025308400000000, 0.0032196200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022803700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007109900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016437000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025648200000000 ] - [ 0.0027103800000000, -0.0021639900000000, 0.0032414100000000 ] - [ -0.0019758400000000, 0.0025308400000000, 0.0032196200000000 ] - [ 0.0027103800000000, 0.0021639900000000, 0.0032414100000000 ] - [ -0.0019758400000000, -0.0025308400000000, 0.0032196200000000 ] - [ 0.0012865500000000, -0.0014686600000000, -0.0040242800000000 ] - [ -0.0001711200000000, 0.0000255500000000, 0.0010095500000000 ] - [ 0.0012865500000000, 0.0014686600000000, -0.0040242800000000 ] - [ -0.0001711200000000, -0.0000255500000000, 0.0010095500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035761000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006503800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002933200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012795500000000 ] - [ -0.0012865500000000, -0.0014686600000000, -0.0040242800000000 ] - [ 0.0001711200000000, 0.0000255500000000, 0.0010095500000000 ] - [ -0.0012865500000000, 0.0014686600000000, -0.0040242800000000 ] - [ 0.0001711200000000, -0.0000255500000000, 0.0010095500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0861315000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023730100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003816200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003861900000000 ] - [ 0.0005827900000000, 0.0000000000000000, -0.0020823900000000 ] - [ 0.0005483300000000, 0.0000000000000000, 0.0016804900000000 ] - [ 0.0000000000000000, 0.0089363100000000, 0.0202931000000000 ] - [ 0.0000000000000000, 0.0003097100000000, -0.0028033400000000 ] - [ 0.0000000000000000, -0.0089363100000000, 0.0202931000000000 ] - [ 0.0000000000000000, -0.0003097100000000, -0.0028033400000000 ] - [ -0.0005827900000000, 0.0000000000000000, -0.0020823900000000 ] - [ -0.0005483300000000, 0.0000000000000000, 0.0016804900000000 ] - [ -0.0005657600000000, 0.0000000000000000, -0.0026599500000000 ] - [ -0.0086421800000000, 0.0000000000000000, 0.0202054100000000 ] - [ 0.0000000000000000, 0.0007899300000000, 0.0018473600000000 ] - [ 0.0000000000000000, 0.0008285600000000, -0.0019433200000000 ] - [ 0.0000000000000000, -0.0007899300000000, 0.0018473600000000 ] - [ 0.0000000000000000, -0.0008285600000000, -0.0019433200000000 ] - [ 0.0005657600000000, 0.0000000000000000, -0.0026599500000000 ] - [ 0.0086421800000000, 0.0000000000000000, 0.0202054100000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0051385400000000, 0.0001307700000000, 0.0000229300000000 ] - [ 0.0004849800000000, -0.0000327500000000, -0.0002550700000000 ] - [ 0.0051385400000000, -0.0001307700000000, 0.0000229300000000 ] - [ 0.0004849800000000, 0.0000327500000000, -0.0002550700000000 ] - [ 0.0040220600000000, 0.0000000000000000, 0.0002442000000000 ] - [ -0.0001227300000000, 0.0000000000000000, -0.0005006900000000 ] - [ 0.0139295000000000, 0.0000000000000000, 0.0072603900000000 ] - [ -0.0000933600000000, 0.0000000000000000, 0.0011004300000000 ] - [ -0.0025795900000000, -0.0006560600000000, 0.0004608400000000 ] - [ -0.0004567300000000, -0.0000113000000000, -0.0002325200000000 ] - [ -0.0025795900000000, 0.0006560600000000, 0.0004608400000000 ] - [ -0.0004567300000000, 0.0000113000000000, -0.0002325200000000 ] - [ -0.0010624300000000, -0.0000744800000000, -0.0004294600000000 ] - [ -0.0025850200000000, -0.0005965300000000, 0.0007708500000000 ] - [ -0.0010624300000000, 0.0000744800000000, -0.0004294600000000 ] - [ -0.0025850200000000, 0.0005965300000000, 0.0007708500000000 ] - [ 0.0001147500000000, 0.0000000000000000, -0.0010541000000000 ] - [ -0.0000156700000000, 0.0000000000000000, -0.0002605000000000 ] - [ -0.0000169900000000, 0.0000000000000000, 0.0000086700000000 ] - [ 0.0000150200000000, 0.0000000000000000, -0.0006789900000000 ] - [ 0.0012424900000000, -0.0000287200000000, -0.0002438700000000 ] - [ 0.0050097400000000, 0.0004850600000000, -0.0008075500000000 ] - [ 0.0012424900000000, 0.0000287200000000, -0.0002438700000000 ] - [ 0.0050097400000000, -0.0004850600000000, -0.0008075500000000 ] - [ 0.0000424900000000, 0.0000000000000000, 0.0006992000000000 ] - [ -0.0003952500000000, 0.0000000000000000, 0.0006652500000000 ] - [ 0.0251035500000000, 0.0000000000000000, 0.0082203800000000 ] - [ 0.0000018200000000, 0.0000000000000000, 0.0004261300000000 ] - [ -0.0765998000000000, 0.0000000000000000, -0.0233225700000000 ] - [ -0.0009810300000000, 0.0000000000000000, 0.0002373200000000 ] - [ 0.0010019200000000, -0.0019788600000000, -0.0026314200000000 ] - [ 0.0007805600000000, -0.0019792000000000, 0.0022163500000000 ] - [ 0.0010019200000000, 0.0019788600000000, -0.0026314200000000 ] - [ 0.0007805600000000, 0.0019792000000000, 0.0022163500000000 ] - [ 0.0162057800000000, 0.0000000000000000, 0.0001001500000000 ] - [ 0.0010053600000000, 0.0000000000000000, 0.0002928400000000 ] - [ 0.0015561000000000, 0.0000000000000000, -0.0006642200000000 ] - [ 0.0012697200000000, 0.0000000000000000, 0.0004406100000000 ] - [ 0.0024264000000000, 0.0046125800000000, 0.0053644500000000 ] - [ 0.0001530600000000, 0.0008139600000000, -0.0010189600000000 ] - [ 0.0024264000000000, -0.0046125800000000, 0.0053644500000000 ] - [ 0.0001530600000000, -0.0008139600000000, -0.0010189600000000 ] - [ -0.0030248300000000, 0.0000000000000000, -0.0000337700000000 ] - [ -0.0011243300000000, 0.0000000000000000, 0.0003860800000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0052938200000000, -0.0002993000000000, -0.0000290900000000 ] - [ -0.0006364500000000, -0.0001198900000000, 0.0002541800000000 ] - [ -0.0052938200000000, 0.0002993000000000, -0.0000290900000000 ] - [ -0.0006364500000000, 0.0001198900000000, 0.0002541800000000 ] - [ -0.0036847400000000, 0.0000000000000000, 0.0004848300000000 ] - [ 0.0001182500000000, 0.0000000000000000, 0.0014894000000000 ] - [ -0.0131950700000000, 0.0000000000000000, -0.0057307000000000 ] - [ 0.0000847400000000, 0.0000000000000000, -0.0000961300000000 ] - [ 0.0027372000000000, 0.0004806800000000, -0.0004426100000000 ] - [ 0.0006178400000000, -0.0001364700000000, 0.0002355100000000 ] - [ 0.0027372000000000, -0.0004806800000000, -0.0004426100000000 ] - [ 0.0006178400000000, 0.0001364700000000, 0.0002355100000000 ] - [ 0.0009093000000000, -0.0000901900000000, 0.0004350000000000 ] - [ 0.0024337900000000, 0.0004585800000000, -0.0007956800000000 ] - [ 0.0009093000000000, 0.0000901900000000, 0.0004350000000000 ] - [ 0.0024337900000000, -0.0004585800000000, -0.0007956800000000 ] - [ -0.0001080800000000, 0.0000000000000000, 0.0000580400000000 ] - [ 0.0000113900000000, 0.0000000000000000, -0.0007355800000000 ] - [ 0.0000058000000000, 0.0000000000000000, -0.0010089100000000 ] - [ -0.0000098200000000, 0.0000000000000000, -0.0003140600000000 ] - [ -0.0010901900000000, -0.0001360000000000, 0.0002448100000000 ] - [ -0.0048515400000000, -0.0006142500000000, 0.0007933200000000 ] - [ -0.0010901900000000, 0.0001360000000000, 0.0002448100000000 ] - [ -0.0048515400000000, 0.0006142500000000, 0.0007933200000000 ] - [ -0.0000528400000000, 0.0000000000000000, -0.0007130400000000 ] - [ 0.0004158100000000, 0.0000000000000000, -0.0006744000000000 ] - [ -0.0269934600000000, 0.0000000000000000, -0.0093762600000000 ] - [ 0.0000296400000000, 0.0000000000000000, -0.0004439700000000 ] - [ 0.0770958600000000, 0.0000000000000000, 0.0241697800000000 ] - [ 0.0007368200000000, 0.0000000000000000, -0.0003904300000000 ] - [ -0.0010106000000000, 0.0017308600000000, 0.0024750100000000 ] - [ -0.0007948400000000, 0.0017306100000000, -0.0023583100000000 ] - [ -0.0010106000000000, -0.0017308600000000, 0.0024750100000000 ] - [ -0.0007948400000000, -0.0017306100000000, -0.0023583100000000 ] - [ -0.0159935300000000, 0.0000000000000000, -0.0002582700000000 ] - [ -0.0007532500000000, 0.0000000000000000, -0.0004444100000000 ] - [ -0.0018035000000000, 0.0000000000000000, 0.0008213300000000 ] - [ -0.0015131800000000, 0.0000000000000000, -0.0002888200000000 ] - [ -0.0023969800000000, -0.0043809700000000, -0.0052352800000000 ] - [ -0.0001433800000000, -0.0005635100000000, 0.0011759700000000 ] - [ -0.0023969800000000, 0.0043809700000000, -0.0052352800000000 ] - [ -0.0001433800000000, 0.0005635100000000, 0.0011759700000000 ] - [ 0.0032732800000000, 0.0000000000000000, 0.0001787000000000 ] - [ 0.0013752400000000, 0.0000000000000000, -0.0002327700000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001839700000000, 0.0064615300000000, -0.0017011500000000 ] - [ -0.0000721600000000, -0.0002437600000000, -0.0003546200000000 ] - [ 0.0001119000000000, 0.0060321000000000, 0.0014090100000000 ] - [ -0.0000811500000000, -0.0000846500000000, 0.0003448600000000 ] - [ -0.0000027700000000, 0.0050387600000000, 0.0005039100000000 ] - [ -0.0000032100000000, 0.0006514600000000, 0.0004968600000000 ] - [ -0.0000190200000000, 0.0044897800000000, 0.0004815900000000 ] - [ -0.0000038000000000, 0.0007332400000000, 0.0004987100000000 ] - [ -0.0003719300000000, -0.0006545900000000, -0.0000943900000000 ] - [ 0.0000579400000000, -0.0001806200000000, -0.0000692000000000 ] - [ 0.0005337600000000, -0.0004968600000000, 0.0001090300000000 ] - [ 0.0000988000000000, -0.0000280600000000, 0.0000720000000000 ] - [ -0.0001703000000000, 0.0002094200000000, -0.0004143300000000 ] - [ -0.0007111400000000, -0.0000894100000000, 0.0003760300000000 ] - [ 0.0000142900000000, 0.0003733600000000, 0.0004126200000000 ] - [ 0.0005493800000000, 0.0000722200000000, -0.0003868000000000 ] - [ 0.0000024200000000, -0.0013614400000000, -0.0004943900000000 ] - [ 0.0000056900000000, -0.0014079100000000, -0.0005045600000000 ] - [ 0.0000121600000000, -0.0035992400000000, -0.0004938500000000 ] - [ 0.0000000300000000, -0.0004386200000000, -0.0004982600000000 ] - [ 0.0001576400000000, 0.0001055800000000, -0.0011870100000000 ] - [ 0.0003286200000000, 0.0067627300000000, -0.0029812700000000 ] - [ -0.0000037400000000, 0.0002693000000000, 0.0011963900000000 ] - [ -0.0002060000000000, 0.0071718500000000, 0.0033077800000000 ] - [ -0.0000003700000000, -0.0020590200000000, 0.0000007800000000 ] - [ -0.0000104200000000, -0.0023502000000000, -0.0000128700000000 ] - [ 0.0000399500000000, 0.0145607900000000, 0.0000270100000000 ] - [ 0.0000110600000000, 0.0010716500000000, -0.0000045200000000 ] - [ -0.0002171700000000, -0.0600899600000000, -0.0001130000000000 ] - [ -0.0001236000000000, -0.0007886100000000, -0.0000748500000000 ] - [ -0.0013565800000000, 0.0006718200000000, 0.0024349800000000 ] - [ -0.0013555800000000, 0.0008904600000000, -0.0018627300000000 ] - [ 0.0013631100000000, 0.0009042300000000, -0.0025899800000000 ] - [ 0.0013647500000000, 0.0011227700000000, 0.0017255800000000 ] - [ 0.0001307800000000, -0.0032712000000000, -0.0000750800000000 ] - [ 0.0001239700000000, -0.0008936100000000, -0.0000753900000000 ] - [ -0.0001231000000000, 0.0013855100000000, 0.0000757500000000 ] - [ -0.0001203200000000, 0.0012996100000000, 0.0000740700000000 ] - [ 0.0050835600000000, 0.0025448900000000, 0.0057956900000000 ] - [ 0.0006513000000000, 0.0002773200000000, -0.0012471300000000 ] - [ -0.0050996300000000, 0.0022753900000000, -0.0056714500000000 ] - [ -0.0006562400000000, 0.0000198800000000, 0.0014016300000000 ] - [ 0.0001283800000000, 0.0115726000000000, 0.0000878400000000 ] - [ 0.0001226900000000, 0.0010695200000000, 0.0000747200000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001437000000000, -0.0011831600000000, 0.0064375100000000 ] - [ -0.0001676500000000, -0.0002795300000000, -0.0017569000000000 ] - [ 0.0001437000000000, 0.0011831600000000, 0.0064375100000000 ] - [ -0.0001676500000000, 0.0002795300000000, -0.0017569000000000 ] - [ -0.0003446400000000, 0.0000000000000000, 0.0059160700000000 ] - [ -0.0006339600000000, 0.0000000000000000, -0.0016391000000000 ] - [ 0.0060868800000000, 0.0000000000000000, 0.0099518700000000 ] - [ 0.0003002400000000, 0.0000000000000000, -0.0013782500000000 ] - [ -0.0000979600000000, 0.0000326300000000, 0.0017700000000000 ] - [ 0.0001367700000000, -0.0000420700000000, -0.0012934400000000 ] - [ -0.0000979600000000, -0.0000326300000000, 0.0017700000000000 ] - [ 0.0001367700000000, 0.0000420700000000, -0.0012934400000000 ] - [ -0.0001045900000000, 0.0001370100000000, -0.0013417800000000 ] - [ 0.0004113100000000, 0.0005350500000000, 0.0006416600000000 ] - [ -0.0001045900000000, -0.0001370100000000, -0.0013417800000000 ] - [ 0.0004113100000000, -0.0005350500000000, 0.0006416600000000 ] - [ 0.0001735400000000, 0.0000000000000000, -0.0016062800000000 ] - [ 0.0006266700000000, 0.0000000000000000, -0.0002119400000000 ] - [ 0.0001280600000000, 0.0000000000000000, 0.0018484300000000 ] - [ -0.0000382100000000, 0.0000000000000000, -0.0018654000000000 ] - [ -0.0000552200000000, -0.0008744000000000, -0.0028444700000000 ] - [ -0.0001556700000000, -0.0032174100000000, 0.0082931100000000 ] - [ -0.0000552200000000, 0.0008744000000000, -0.0028444700000000 ] - [ -0.0001556700000000, 0.0032174100000000, 0.0082931100000000 ] - [ -0.0003597800000000, 0.0000000000000000, -0.0020162300000000 ] - [ -0.0007852600000000, 0.0000000000000000, 0.0017753900000000 ] - [ 0.0073804500000000, 0.0000000000000000, 0.0201540700000000 ] - [ 0.0003223600000000, 0.0000000000000000, -0.0027399100000000 ] - [ -0.0237940700000000, 0.0000000000000000, -0.0674915300000000 ] - [ 0.0001886200000000, 0.0000000000000000, 0.0031011800000000 ] - [ -0.0017878500000000, 0.0021591100000000, 0.0023074700000000 ] - [ 0.0025178800000000, -0.0026839200000000, 0.0023013100000000 ] - [ -0.0017878500000000, -0.0021591100000000, 0.0023074700000000 ] - [ 0.0025178800000000, 0.0026839200000000, 0.0023013100000000 ] - [ -0.0000553500000000, 0.0000000000000000, -0.0055754200000000 ] - [ -0.0002391100000000, 0.0000000000000000, 0.0026579500000000 ] - [ 0.0006165500000000, 0.0000000000000000, -0.0028692800000000 ] - [ -0.0004866300000000, 0.0000000000000000, 0.0033481500000000 ] - [ 0.0057186900000000, 0.0054095500000000, 0.0022693000000000 ] - [ -0.0013292500000000, -0.0009735700000000, 0.0031359200000000 ] - [ 0.0057186900000000, -0.0054095500000000, 0.0022693000000000 ] - [ -0.0013292500000000, 0.0009735700000000, 0.0031359200000000 ] - [ 0.0000196900000000, 0.0000000000000000, -0.0040413400000000 ] - [ 0.0004336400000000, 0.0000000000000000, 0.0028422000000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002746400000000, 0.0011511300000000, -0.0064918400000000 ] - [ 0.0000158000000000, 0.0001238000000000, 0.0017485000000000 ] - [ -0.0002746400000000, -0.0011511300000000, -0.0064918400000000 ] - [ 0.0000158000000000, -0.0001238000000000, 0.0017485000000000 ] - [ 0.0005410400000000, 0.0000000000000000, -0.0050677600000000 ] - [ 0.0006212800000000, 0.0000000000000000, 0.0026290800000000 ] - [ -0.0057664300000000, 0.0000000000000000, -0.0088084100000000 ] - [ -0.0003088100000000, 0.0000000000000000, 0.0023853100000000 ] - [ 0.0002559800000000, -0.0001791900000000, -0.0017677400000000 ] - [ 0.0000203900000000, -0.0001086700000000, 0.0013022800000000 ] - [ 0.0002559800000000, 0.0001791900000000, -0.0017677400000000 ] - [ 0.0000203900000000, 0.0001086700000000, 0.0013022800000000 ] - [ -0.0000506400000000, -0.0002938800000000, 0.0013368500000000 ] - [ -0.0005617800000000, -0.0006877000000000, -0.0006377100000000 ] - [ -0.0000506400000000, 0.0002938800000000, 0.0013368500000000 ] - [ -0.0005617800000000, 0.0006877000000000, -0.0006377100000000 ] - [ -0.0001709100000000, 0.0000000000000000, 0.0006082400000000 ] - [ -0.0006261100000000, 0.0000000000000000, -0.0007770000000000 ] - [ -0.0001372800000000, 0.0000000000000000, -0.0028524700000000 ] - [ 0.0000371300000000, 0.0000000000000000, 0.0008695500000000 ] - [ 0.0002081500000000, 0.0007333200000000, 0.0028701100000000 ] - [ 0.0002500800000000, 0.0027086900000000, -0.0079305300000000 ] - [ 0.0002081500000000, -0.0007333200000000, 0.0028701100000000 ] - [ 0.0002500800000000, -0.0027086900000000, -0.0079305300000000 ] - [ 0.0003582600000000, 0.0000000000000000, 0.0020091100000000 ] - [ 0.0007982000000000, 0.0000000000000000, -0.0017653400000000 ] - [ -0.0079563300000000, 0.0000000000000000, -0.0203567500000000 ] - [ -0.0003065100000000, 0.0000000000000000, 0.0027241200000000 ] - [ 0.0236858800000000, 0.0000000000000000, 0.0668162900000000 ] - [ -0.0004324900000000, 0.0000000000000000, -0.0032507800000000 ] - [ 0.0018020400000000, -0.0024133700000000, -0.0024499200000000 ] - [ -0.0025050900000000, 0.0024276200000000, -0.0024542500000000 ] - [ 0.0018020400000000, 0.0024133700000000, -0.0024499200000000 ] - [ -0.0025050900000000, -0.0024276200000000, -0.0024542500000000 ] - [ 0.0003018100000000, 0.0000000000000000, 0.0054310000000000 ] - [ 0.0004856400000000, 0.0000000000000000, -0.0028046900000000 ] - [ -0.0008606200000000, 0.0000000000000000, 0.0030186300000000 ] - [ 0.0002458300000000, 0.0000000000000000, -0.0031982700000000 ] - [ -0.0057512100000000, -0.0051957900000000, -0.0020933900000000 ] - [ 0.0013196900000000, 0.0012098400000000, -0.0029793600000000 ] - [ -0.0057512100000000, 0.0051957900000000, -0.0020933900000000 ] - [ 0.0013196900000000, -0.0012098400000000, -0.0029793600000000 ] - [ 0.0002236800000000, 0.0000000000000000, 0.0041758700000000 ] - [ -0.0001908100000000, 0.0000000000000000, -0.0026917300000000 ]