# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09ff000d-cfd5-4524-b118-548055fdd3ef/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 ErAsO4 / I4_1/amd (141) / materials id 772156](https://mdr.nims.go.jp/datasets/48e0bc8d-4b88-4f1c-b4f2-265ee55d64ef) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -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, 2 ]primitive_cell: lattice: - [ -3.492426425000000, 3.492426425000000, 3.117421115000000 ] # a - [ 3.492426425000000, -3.492426425000000, 3.117421115000000 ] # b - [ 3.492426425000000, 3.492426425000000, -3.117421115000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 167.259000 - symbol: As # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 - symbol: O # 5 coordinates: [ 0.071781400000000, 0.754592880000000, 0.682811480000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.245407120000000, 0.928218600000000, 0.317188520000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.071781400000000, 0.388969920000000, 0.317188520000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.611030080000000, 0.928218600000000, 0.682811480000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.138969920000000, 0.321781400000000, 0.817188520000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.678218600000000, 0.861030080000000, 0.182811480000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.504592880000000, 0.321781400000000, 0.182811480000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.678218600000000, 0.495407120000000, 0.817188520000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.143166938727993, 0.160388982288650 ] # a* - [ 0.143166938727993, 0.000000000000000, 0.160388982288650 ] # b* - [ 0.143166938727993, 0.143166938727993, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.984852850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.984852850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.234842230000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 2 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.682811480000000, 0.000000000000000, 0.071781400000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.817188520000000, 0.428218600000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.317188520000000, 0.000000000000000, 0.071781400000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.182811480000000, 0.428218600000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.817188520000000, 0.321781400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.182811480000000, 0.000000000000000, 0.678218600000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.182811480000000, 0.321781400000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.817188520000000, 0.000000000000000, 0.678218600000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.182811480000000, 0.500000000000000, 0.571781400000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.317188520000000, 0.928218600000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.817188520000000, 0.500000000000000, 0.571781400000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.682811480000000, 0.928218600000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.317188520000000, 0.821781400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.682811480000000, 0.500000000000000, 0.178218600000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.682811480000000, 0.821781400000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.317188520000000, 0.500000000000000, 0.178218600000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 6.984852850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.984852850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.469684460000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: As # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: O # 17 coordinates: [ 0.682811480000000, 0.000000000000000, 0.035890700000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.682811480000000, 0.000000000000000, 0.535890700000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.817188520000000, 0.214109300000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.817188520000000, 0.714109300000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.317188520000000, 0.000000000000000, 0.035890700000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.317188520000000, 0.000000000000000, 0.535890700000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.182811480000000, 0.214109300000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.182811480000000, 0.714109300000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.817188520000000, 0.160890700000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.817188520000000, 0.660890700000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.182811480000000, 0.000000000000000, 0.339109300000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.182811480000000, 0.000000000000000, 0.839109300000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.182811480000000, 0.160890700000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.182811480000000, 0.660890700000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.817188520000000, 0.000000000000000, 0.339109300000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.817188520000000, 0.000000000000000, 0.839109300000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.182811480000000, 0.500000000000000, 0.285890700000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.182811480000000, 0.500000000000000, 0.785890700000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.317188520000000, 0.464109300000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.317188520000000, 0.964109300000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 37 coordinates: [ 0.817188520000000, 0.500000000000000, 0.285890700000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.817188520000000, 0.500000000000000, 0.785890700000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.682811480000000, 0.464109300000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.682811480000000, 0.964109300000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.317188520000000, 0.410890700000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.317188520000000, 0.910890700000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 43 coordinates: [ 0.682811480000000, 0.500000000000000, 0.089109300000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.682811480000000, 0.500000000000000, 0.589109300000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.682811480000000, 0.410890700000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.682811480000000, 0.910890700000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 47 coordinates: [ 0.317188520000000, 0.500000000000000, 0.089109300000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.317188520000000, 0.500000000000000, 0.589109300000000 ] mass: 15.999400 reduced_to: 31born_effective_charge:- # 1 (Er) - [ 3.974293870000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.974293870000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.170793390000000 ]- # 2 (Er) - [ 3.974293870000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.974293870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.170793390000000 ]- # 3 (As) - [ 3.311997790000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.311997790000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.193236570000000 ]- # 4 (As) - [ 3.311997790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.311997790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.193236570000000 ]- # 5 (O) - [ -2.590849510000000, 0.000000000000000, 0.501585740000000 ] - [ 0.000000000000000, -1.052296310000000, -0.000000000000000 ] - [ 0.408890560000000, -0.000000000000000, -2.091007490000000 ]- # 6 (O) - [ -1.052296310000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.590849510000000, 0.501585740000000 ] - [ -0.000000000000000, 0.408890560000000, -2.091007490000000 ]- # 7 (O) - [ -2.590849510000000, 0.000000000000000, -0.501585740000000 ] - [ 0.000000000000000, -1.052296310000000, 0.000000000000000 ] - [ -0.408890560000000, 0.000000000000000, -2.091007490000000 ]- # 8 (O) - [ -1.052296310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.590849510000000, -0.501585740000000 ] - [ 0.000000000000000, -0.408890560000000, -2.091007490000000 ]- # 9 (O) - [ -1.052296310000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.590849510000000, -0.501585740000000 ] - [ -0.000000000000000, -0.408890560000000, -2.091007490000000 ]- # 10 (O) - [ -2.590849510000000, -0.000000000000000, -0.501585740000000 ] - [ -0.000000000000000, -1.052296310000000, -0.000000000000000 ] - [ -0.408890560000000, -0.000000000000000, -2.091007490000000 ]- # 11 (O) - [ -1.052296310000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.590849510000000, 0.501585740000000 ] - [ 0.000000000000000, 0.408890560000000, -2.091007490000000 ]- # 12 (O) - [ -2.590849510000000, -0.000000000000000, 0.501585740000000 ] - [ -0.000000000000000, -1.052296310000000, 0.000000000000000 ] - [ 0.408890560000000, 0.000000000000000, -2.091007490000000 ]dielectric_constant: - [ 3.460040330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.460040330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.955545580000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1277102400000000, 0.0000000000000000, -0.0001399400000000 ] - [ 0.0000127000000000, 0.0000000000000000, 0.0000042000000000 ] - [ 0.0314737400000000, 0.0000000000000000, -0.0002258200000000 ] - [ -0.0001007600000000, 0.0000000000000000, 0.0000610700000000 ] - [ 0.0008510500000000, 0.0000000000000000, -0.0000158500000000 ] - [ 0.0008566000000000, 0.0000000000000000, 0.0000138800000000 ] - [ -0.0051493900000000, 0.0000000000000000, -0.0000563800000000 ] - [ -0.0000916000000000, 0.0000000000000000, 0.0000296300000000 ] - [ -0.0009324700000000, 0.0000000000000000, 0.0000743700000000 ] - [ 0.0000520000000000, 0.0000000000000000, -0.0000142300000000 ] - [ 0.0069041500000000, 0.0000000000000000, -0.0000170800000000 ] - [ 0.0000660100000000, 0.0000000000000000, 0.0000330500000000 ] - [ 0.0601917700000000, 0.0000000000000000, 0.0001952200000000 ] - [ 0.0012018700000000, 0.0000000000000000, 0.0000142000000000 ] - [ -0.0289291300000000, 0.0000000000000000, 0.0001011100000000 ] - [ -0.0062129100000000, 0.0000000000000000, -0.0001270200000000 ] - [ 0.0008401000000000, 0.0000000000000000, -0.0011745200000000 ] - [ 0.0003190700000000, 0.0000000000000000, -0.0002469900000000 ] - [ 0.0043564400000000, -0.0002818500000000, 0.0003381000000000 ] - [ -0.0000200900000000, -0.0002420300000000, 0.0003537100000000 ] - [ 0.0003988300000000, 0.0000000000000000, 0.0004651000000000 ] - [ -0.0001058400000000, 0.0000000000000000, -0.0003660700000000 ] - [ 0.0043564400000000, 0.0002818500000000, 0.0003381000000000 ] - [ -0.0000200900000000, 0.0002420300000000, 0.0003537100000000 ] - [ -0.0037579700000000, -0.0002270700000000, -0.0003080500000000 ] - [ 0.0000610100000000, -0.0002622500000000, -0.0003764600000000 ] - [ -0.0014598200000000, 0.0000000000000000, 0.0002392200000000 ] - [ 0.0002976200000000, 0.0000000000000000, 0.0003790700000000 ] - [ -0.0037579700000000, 0.0002270700000000, -0.0003080500000000 ] - [ 0.0000610100000000, 0.0002622500000000, -0.0003764600000000 ] - [ -0.0018523300000000, 0.0000000000000000, 0.0004469800000000 ] - [ -0.0001819300000000, 0.0000000000000000, 0.0003043400000000 ] - [ 0.0117149100000000, 0.0000000000000000, -0.0018321600000000 ] - [ 0.0001435400000000, 0.0000000000000000, -0.0003408600000000 ] - [ -0.0076806900000000, -0.0001583100000000, 0.0002657500000000 ] - [ -0.0012366300000000, -0.0001826200000000, 0.0003086600000000 ] - [ 0.0135585800000000, 0.0000000000000000, 0.0017252200000000 ] - [ -0.0001454500000000, 0.0000000000000000, -0.0002439800000000 ] - [ -0.0076806900000000, 0.0001583100000000, 0.0002657500000000 ] - [ -0.0012366300000000, 0.0001826200000000, 0.0003086600000000 ] - [ 0.0085811200000000, -0.0001647000000000, -0.0002584200000000 ] - [ 0.0038476200000000, -0.0002605800000000, -0.0003923900000000 ] - [ 0.0177822800000000, 0.0000000000000000, -0.0008906900000000 ] - [ 0.0007469200000000, 0.0000000000000000, 0.0008476300000000 ] - [ 0.0085811200000000, 0.0001647000000000, -0.0002584200000000 ] - [ 0.0038476200000000, 0.0002605800000000, -0.0003923900000000 ] - [ 0.0169175700000000, 0.0000000000000000, 0.0010353700000000 ] - [ 0.0002408900000000, 0.0000000000000000, -0.0001398800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1683707800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0193420400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0169949300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0097166400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013010000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012577400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0171927400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0097387400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015110700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0120872200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0152044700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100033800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012243800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0121191800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0578036300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0585856600000000 ] - [ 0.0006189900000000, 0.0000000000000000, -0.0004200200000000 ] - [ -0.0003940100000000, 0.0000000000000000, -0.0044584800000000 ] - [ 0.0000000000000000, -0.0075259500000000, 0.0165577200000000 ] - [ 0.0000000000000000, 0.0004457200000000, -0.0060405200000000 ] - [ -0.0006189900000000, 0.0000000000000000, -0.0004200200000000 ] - [ 0.0003940100000000, 0.0000000000000000, -0.0044584800000000 ] - [ 0.0000000000000000, 0.0075259500000000, 0.0165577200000000 ] - [ 0.0000000000000000, -0.0004457200000000, -0.0060405200000000 ] - [ 0.0000000000000000, 0.0022056500000000, 0.0058975800000000 ] - [ 0.0000000000000000, -0.0017894600000000, -0.0046516800000000 ] - [ 0.0027082600000000, 0.0000000000000000, 0.0066710400000000 ] - [ -0.0012652100000000, 0.0000000000000000, -0.0039349200000000 ] - [ 0.0000000000000000, -0.0022056500000000, 0.0058975800000000 ] - [ 0.0000000000000000, 0.0017894600000000, -0.0046516800000000 ] - [ -0.0027082600000000, 0.0000000000000000, 0.0066710400000000 ] - [ 0.0012652100000000, 0.0000000000000000, -0.0039349200000000 ] - [ -0.0070905300000000, 0.0000000000000000, 0.0158083300000000 ] - [ 0.0009867000000000, 0.0000000000000000, -0.0068023300000000 ] - [ 0.0000000000000000, 0.0001234500000000, 0.0003828700000000 ] - [ 0.0000000000000000, -0.0008871300000000, -0.0037515700000000 ] - [ 0.0070905300000000, 0.0000000000000000, 0.0158083300000000 ] - [ -0.0009867000000000, 0.0000000000000000, -0.0068023300000000 ] - [ 0.0000000000000000, -0.0001234500000000, 0.0003828700000000 ] - [ 0.0000000000000000, 0.0008871300000000, -0.0037515700000000 ] - [ 0.0000000000000000, 0.0006822800000000, 0.0104998800000000 ] - [ 0.0000000000000000, -0.0054419600000000, -0.0125094000000000 ] - [ 0.0017834500000000, 0.0000000000000000, 0.0100510900000000 ] - [ -0.0049398500000000, 0.0000000000000000, -0.0117634700000000 ] - [ 0.0000000000000000, -0.0006822800000000, 0.0104998800000000 ] - [ 0.0000000000000000, 0.0054419600000000, -0.0125094000000000 ] - [ -0.0017834500000000, 0.0000000000000000, 0.0100510900000000 ] - [ 0.0049398500000000, 0.0000000000000000, -0.0117634700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009165600000000, 0.0000000000000000, 0.0000282800000000 ] - [ 0.0000360800000000, 0.0000000000000000, -0.0000163000000000 ] - [ 0.0069076100000000, 0.0000000000000000, -0.0000056700000000 ] - [ 0.0000757200000000, 0.0000000000000000, -0.0000300200000000 ] - [ 0.0601894300000000, 0.0000000000000000, -0.0001492500000000 ] - [ 0.0012144400000000, 0.0000000000000000, 0.0000148900000000 ] - [ -0.0062403000000000, 0.0000000000000000, -0.0000615900000000 ] - [ -0.0289329000000000, 0.0000000000000000, 0.0000742200000000 ] - [ -0.3887992000000000, 0.0000000000000000, 0.0073389300000000 ] - [ -0.0003570800000000, 0.0000000000000000, 0.0000069800000000 ] - [ 0.0214258800000000, 0.0000000000000000, 0.0001168700000000 ] - [ 0.0053318000000000, 0.0000000000000000, 0.0000180200000000 ] - [ 0.0004212200000000, 0.0000000000000000, 0.0000176000000000 ] - [ 0.0004563500000000, 0.0000000000000000, 0.0000174400000000 ] - [ -0.0119478900000000, 0.0000000000000000, -0.0000019900000000 ] - [ -0.0003702400000000, 0.0000000000000000, -0.0000105600000000 ] - [ 0.1580434100000000, 0.0000000000000000, -0.1009429800000000 ] - [ 0.0004134600000000, 0.0000000000000000, -0.0005315400000000 ] - [ 0.0302281400000000, 0.0001845000000000, 0.0000137600000000 ] - [ -0.0002109400000000, -0.0002702800000000, 0.0003575000000000 ] - [ 0.1518022700000000, 0.0000000000000000, 0.0938244500000000 ] - [ -0.0001307400000000, 0.0000000000000000, -0.0003630600000000 ] - [ 0.0302281400000000, -0.0001845000000000, 0.0000137600000000 ] - [ -0.0002109400000000, 0.0002702800000000, 0.0003575000000000 ] - [ -0.0109563000000000, -0.0002935700000000, -0.0003957800000000 ] - [ -0.0010293300000000, -0.0002817400000000, -0.0004614700000000 ] - [ -0.0025809100000000, 0.0000000000000000, 0.0022091500000000 ] - [ -0.0029950300000000, 0.0000000000000000, -0.0035398200000000 ] - [ -0.0109563000000000, 0.0002935700000000, -0.0003957800000000 ] - [ -0.0010293300000000, 0.0002817400000000, -0.0004614700000000 ] - [ -0.0031223200000000, 0.0000000000000000, -0.0014219200000000 ] - [ -0.0035033200000000, 0.0000000000000000, 0.0042802600000000 ] - [ 0.0002381100000000, 0.0000000000000000, -0.0002520100000000 ] - [ 0.0001950100000000, 0.0000000000000000, -0.0000746700000000 ] - [ -0.0002262500000000, -0.0002591700000000, 0.0003619000000000 ] - [ -0.0031884600000000, -0.0002657300000000, 0.0004684100000000 ] - [ -0.0002410500000000, 0.0000000000000000, -0.0005097900000000 ] - [ -0.0003499500000000, 0.0000000000000000, -0.0007826600000000 ] - [ -0.0002262500000000, 0.0002591700000000, 0.0003619000000000 ] - [ -0.0031884600000000, 0.0002657300000000, 0.0004684100000000 ] - [ -0.0001723500000000, -0.0002479400000000, -0.0004033800000000 ] - [ 0.0051432200000000, -0.0002404400000000, -0.0003856100000000 ] - [ 0.0026283700000000, 0.0000000000000000, 0.0007151100000000 ] - [ 0.0001877200000000, 0.0000000000000000, 0.0002628900000000 ] - [ -0.0001723500000000, 0.0002479400000000, -0.0004033800000000 ] - [ 0.0051432200000000, 0.0002404400000000, -0.0003856100000000 ] - [ 0.0021119500000000, 0.0000000000000000, 0.0001824500000000 ] - [ -0.0003668100000000, 0.0000000000000000, 0.0004756300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0013620300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0120973400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0151940300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100060200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013676300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0121088400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0585406000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0578430300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.5772410800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0160006400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0228829600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0146773900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060798000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061271300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0227052700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0146673500000000 ] - [ -0.0974116500000000, 0.0000000000000000, 0.1193071100000000 ] - [ 0.0001355100000000, 0.0000000000000000, -0.0088046800000000 ] - [ 0.0000000000000000, -0.1034484500000000, 0.1234741600000000 ] - [ 0.0000000000000000, -0.0004849400000000, -0.0077975700000000 ] - [ 0.0974116500000000, 0.0000000000000000, 0.1193071100000000 ] - [ -0.0001355100000000, 0.0000000000000000, -0.0088046800000000 ] - [ 0.0000000000000000, 0.1034484500000000, 0.1234741600000000 ] - [ 0.0000000000000000, 0.0004849400000000, -0.0077975700000000 ] - [ 0.0000000000000000, -0.0017455100000000, 0.0132473000000000 ] - [ 0.0000000000000000, -0.0020908800000000, -0.0072628200000000 ] - [ 0.0095399400000000, 0.0000000000000000, -0.0014274600000000 ] - [ -0.0027640500000000, 0.0000000000000000, -0.0067226600000000 ] - [ 0.0000000000000000, 0.0017455100000000, 0.0132473000000000 ] - [ 0.0000000000000000, 0.0020908800000000, -0.0072628200000000 ] - [ -0.0095399400000000, 0.0000000000000000, -0.0014274600000000 ] - [ 0.0027640500000000, 0.0000000000000000, -0.0067226600000000 ] - [ 0.0055014000000000, 0.0000000000000000, -0.0004393400000000 ] - [ 0.0002910100000000, 0.0000000000000000, -0.0046537600000000 ] - [ 0.0000000000000000, -0.0003949200000000, -0.0037656000000000 ] - [ 0.0000000000000000, 0.0048554800000000, 0.0005662300000000 ] - [ -0.0055014000000000, 0.0000000000000000, -0.0004393400000000 ] - [ -0.0002910100000000, 0.0000000000000000, -0.0046537600000000 ] - [ 0.0000000000000000, 0.0003949200000000, -0.0037656000000000 ] - [ 0.0000000000000000, -0.0048554800000000, 0.0005662300000000 ] - [ 0.0000000000000000, -0.0034553600000000, -0.0077460000000000 ] - [ 0.0000000000000000, 0.0087979800000000, -0.0022554100000000 ] - [ -0.0011032800000000, 0.0000000000000000, 0.0141710400000000 ] - [ -0.0014037300000000, 0.0000000000000000, -0.0063177800000000 ] - [ 0.0000000000000000, 0.0034553600000000, -0.0077460000000000 ] - [ 0.0000000000000000, -0.0087979800000000, -0.0022554100000000 ] - [ 0.0011032800000000, 0.0000000000000000, 0.0141710400000000 ] - [ 0.0014037300000000, 0.0000000000000000, -0.0063177800000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006391600000000, 0.0000000000000000, 0.0003785200000000 ] - [ 0.0001122800000000, 0.0000000000000000, -0.0006752400000000 ] - [ -0.0016717500000000, 0.0000000000000000, -0.0024825000000000 ] - [ 0.0000371300000000, 0.0000000000000000, 0.0015346000000000 ] - [ 0.0137532600000000, 0.0000000000000000, -0.0075841500000000 ] - [ -0.0000469500000000, 0.0000000000000000, 0.0007211300000000 ] - [ 0.0005340900000000, 0.0000000000000000, 0.0052337500000000 ] - [ 0.0171963500000000, 0.0000000000000000, -0.0014882300000000 ] - [ 0.1519520000000000, 0.0000000000000000, -0.0971588700000000 ] - [ 0.0001410100000000, 0.0000000000000000, -0.0001953900000000 ] - [ -0.0028407300000000, 0.0000000000000000, -0.0092149700000000 ] - [ -0.0032454200000000, 0.0000000000000000, 0.0031442900000000 ] - [ -0.0000909300000000, 0.0000000000000000, -0.0000354900000000 ] - [ 0.0000007400000000, 0.0000000000000000, 0.0052216000000000 ] - [ 0.0023433000000000, 0.0000000000000000, 0.0014318100000000 ] - [ -0.0000781300000000, 0.0000000000000000, 0.0017536200000000 ] - [ -0.2594634300000000, 0.0000000000000000, 0.1159305300000000 ] - [ -0.0006953100000000, 0.0000000000000000, -0.0007208200000000 ] - [ -0.0009689600000000, 0.0045152600000000, -0.0086748000000000 ] - [ -0.0002644200000000, 0.0006387500000000, 0.0017556300000000 ] - [ 0.0578893500000000, 0.0000000000000000, 0.0055131000000000 ] - [ 0.0006200400000000, 0.0000000000000000, -0.0007216100000000 ] - [ -0.0009689600000000, -0.0045152600000000, -0.0086748000000000 ] - [ -0.0002644200000000, -0.0006387500000000, 0.0017556300000000 ] - [ 0.0068874800000000, -0.0032820400000000, 0.0062535900000000 ] - [ 0.0006857700000000, -0.0011439600000000, -0.0020370000000000 ] - [ 0.0030129000000000, 0.0000000000000000, 0.0020611800000000 ] - [ 0.0053013000000000, 0.0000000000000000, -0.0029247700000000 ] - [ 0.0068874800000000, 0.0032820400000000, 0.0062535900000000 ] - [ 0.0006857700000000, 0.0011439600000000, -0.0020370000000000 ] - [ -0.0022088800000000, 0.0000000000000000, 0.0017906000000000 ] - [ 0.0015739500000000, 0.0000000000000000, -0.0094700400000000 ] - [ 0.0018556800000000, 0.0000000000000000, 0.0000226200000000 ] - [ 0.0018623200000000, 0.0000000000000000, -0.0021034400000000 ] - [ 0.0000105200000000, -0.0000498800000000, 0.0000587300000000 ] - [ 0.0020961200000000, 0.0038375200000000, -0.0015305400000000 ] - [ -0.0015967900000000, 0.0000000000000000, -0.0000041500000000 ] - [ -0.0015590300000000, 0.0000000000000000, -0.0016952700000000 ] - [ 0.0000105200000000, 0.0000498800000000, 0.0000587300000000 ] - [ 0.0020961200000000, -0.0038375200000000, -0.0015305400000000 ] - [ -0.0000307300000000, -0.0010895600000000, -0.0019303600000000 ] - [ -0.0004759700000000, -0.0032853000000000, 0.0016419300000000 ] - [ -0.0025062000000000, 0.0000000000000000, 0.0008191900000000 ] - [ -0.0007489300000000, 0.0000000000000000, -0.0004848700000000 ] - [ -0.0000307300000000, 0.0010895600000000, -0.0019303600000000 ] - [ -0.0004759700000000, 0.0032853000000000, 0.0016419300000000 ] - [ 0.0012972700000000, 0.0000000000000000, 0.0008083300000000 ] - [ 0.0007506900000000, 0.0000000000000000, -0.0004794200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006553800000000, 0.0000000000000000, -0.0003565200000000 ] - [ -0.0001436800000000, 0.0000000000000000, 0.0006578200000000 ] - [ 0.0017023400000000, 0.0000000000000000, 0.0024369700000000 ] - [ -0.0000268100000000, 0.0000000000000000, -0.0014928200000000 ] - [ -0.0115110900000000, 0.0000000000000000, 0.0070325600000000 ] - [ 0.0000609800000000, 0.0000000000000000, -0.0007166400000000 ] - [ -0.0005461000000000, 0.0000000000000000, -0.0051840600000000 ] - [ -0.0175284900000000, 0.0000000000000000, 0.0009864400000000 ] - [ -0.1578936800000000, 0.0000000000000000, 0.1037336200000000 ] - [ -0.0001422300000000, 0.0000000000000000, 0.0001926500000000 ] - [ 0.0028786200000000, 0.0000000000000000, 0.0091205000000000 ] - [ 0.0032557100000000, 0.0000000000000000, -0.0030842100000000 ] - [ 0.0000885000000000, 0.0000000000000000, 0.0000220300000000 ] - [ 0.0000184600000000, 0.0000000000000000, -0.0051108300000000 ] - [ -0.0023986700000000, 0.0000000000000000, -0.0014341800000000 ] - [ 0.0000681000000000, 0.0000000000000000, -0.0017222700000000 ] - [ 0.2644547700000000, 0.0000000000000000, -0.1221093300000000 ] - [ 0.0011348100000000, 0.0000000000000000, -0.0000109900000000 ] - [ 0.0010659900000000, -0.0049443500000000, 0.0093312000000000 ] - [ 0.0002727300000000, -0.0011030700000000, -0.0010030200000000 ] - [ -0.0593717400000000, 0.0000000000000000, -0.0062032000000000 ] - [ -0.0010811900000000, 0.0000000000000000, -0.0000259300000000 ] - [ 0.0010659900000000, 0.0049443500000000, 0.0093312000000000 ] - [ 0.0002727300000000, 0.0011030700000000, -0.0010030200000000 ] - [ -0.0068413400000000, 0.0027694600000000, -0.0068470400000000 ] - [ -0.0006903000000000, 0.0006764500000000, 0.0013009600000000 ] - [ -0.0024997200000000, 0.0000000000000000, -0.0013324400000000 ] - [ -0.0047516500000000, 0.0000000000000000, 0.0035614600000000 ] - [ -0.0068413400000000, -0.0027694600000000, -0.0068470400000000 ] - [ -0.0006903000000000, -0.0006764500000000, 0.0013009600000000 ] - [ 0.0017473000000000, 0.0000000000000000, -0.0010963700000000 ] - [ -0.0020300600000000, 0.0000000000000000, 0.0100529100000000 ] - [ -0.0013694700000000, 0.0000000000000000, -0.0007741000000000 ] - [ -0.0013417300000000, 0.0000000000000000, 0.0013571000000000 ] - [ -0.0000196200000000, -0.0004188300000000, 0.0006450800000000 ] - [ -0.0020945600000000, -0.0041855700000000, 0.0022292400000000 ] - [ 0.0010965000000000, 0.0000000000000000, -0.0007566500000000 ] - [ 0.0011080000000000, 0.0000000000000000, 0.0010050400000000 ] - [ -0.0000196200000000, 0.0004188300000000, 0.0006450800000000 ] - [ -0.0020945600000000, 0.0041855700000000, 0.0022292400000000 ] - [ 0.0000230100000000, 0.0007021200000000, 0.0012359900000000 ] - [ 0.0005333900000000, 0.0027979900000000, -0.0023048000000000 ] - [ 0.0029143300000000, 0.0000000000000000, -0.0001325200000000 ] - [ 0.0011207800000000, 0.0000000000000000, 0.0011511800000000 ] - [ 0.0000230100000000, -0.0007021200000000, 0.0012359900000000 ] - [ 0.0005333900000000, -0.0027979900000000, -0.0023048000000000 ] - [ -0.0016944000000000, 0.0000000000000000, -0.0001076500000000 ] - [ -0.0011617400000000, 0.0000000000000000, 0.0011652200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000072000000000, -0.0076763900000000, -0.0000191200000000 ] - [ 0.0000111100000000, -0.0012206000000000, 0.0000128600000000 ] - [ -0.0000235900000000, -0.0037474100000000, 0.0000004400000000 ] - [ -0.0000041500000000, 0.0000630100000000, 0.0000177600000000 ] - [ -0.0001193100000000, 0.0043532500000000, -0.0000099600000000 ] - [ -0.0000128700000000, -0.0000320300000000, 0.0000082400000000 ] - [ -0.0000080600000000, 0.0038519100000000, 0.0000152800000000 ] - [ 0.0000333700000000, 0.0085800500000000, 0.0000151800000000 ] - [ 0.0005592000000000, 0.0302429300000000, -0.0004202000000000 ] - [ 0.0000107300000000, -0.0002113400000000, -0.0000037000000000 ] - [ 0.0000110400000000, 0.0051390200000000, -0.0000081200000000 ] - [ 0.0000034000000000, -0.0001681200000000, 0.0000070600000000 ] - [ -0.0000024500000000, -0.0002102900000000, -0.0000187200000000 ] - [ -0.0000140500000000, -0.0031916500000000, -0.0000082000000000 ] - [ 0.0000303200000000, -0.0109560200000000, 0.0000063500000000 ] - [ -0.0000017500000000, -0.0010266300000000, 0.0000123100000000 ] - [ -0.0002200300000000, -0.0373860700000000, -0.0000456400000000 ] - [ 0.0002411600000000, 0.0000398000000000, -0.0003502400000000 ] - [ 0.0059843200000000, -0.0012430100000000, -0.0086276700000000 ] - [ 0.0000968700000000, -0.0005029900000000, 0.0000112300000000 ] - [ -0.0001797800000000, -0.0078085400000000, -0.0003706800000000 ] - [ -0.0002315700000000, 0.0000031300000000, -0.0003446800000000 ] - [ -0.0060335200000000, -0.0007791400000000, 0.0094581200000000 ] - [ -0.0000917900000000, -0.0000483500000000, 0.0007051700000000 ] - [ -0.0034291200000000, -0.0007220400000000, -0.0030892100000000 ] - [ 0.0000697600000000, -0.0002263800000000, -0.0004261800000000 ] - [ 0.0002358000000000, -0.0012282800000000, 0.0003694000000000 ] - [ 0.0002095400000000, 0.0000866100000000, 0.0003322000000000 ] - [ 0.0034658700000000, -0.0002884900000000, 0.0023682600000000 ] - [ -0.0000637600000000, 0.0001752600000000, -0.0002027700000000 ] - [ -0.0002238700000000, -0.0007633900000000, 0.0003627000000000 ] - [ -0.0002110700000000, -0.0013590800000000, 0.0003442500000000 ] - [ 0.0002387000000000, 0.0006536800000000, -0.0003525800000000 ] - [ 0.0002383500000000, 0.0006514600000000, -0.0003830100000000 ] - [ -0.0000014800000000, -0.0002069400000000, 0.0003234800000000 ] - [ 0.0016901300000000, 0.0018456400000000, -0.0007632200000000 ] - [ -0.0002405900000000, 0.0004750700000000, -0.0003478300000000 ] - [ -0.0002587500000000, 0.0004718300000000, -0.0003864500000000 ] - [ -0.0000018400000000, 0.0002467000000000, 0.0003916100000000 ] - [ -0.0016973300000000, 0.0023509700000000, 0.0014634100000000 ] - [ 0.0000595100000000, 0.0004447400000000, 0.0004625800000000 ] - [ -0.0034680000000000, 0.0066809500000000, -0.0043984900000000 ] - [ 0.0001995500000000, 0.0049857000000000, 0.0003286300000000 ] - [ 0.0002493400000000, 0.0001390700000000, 0.0003744100000000 ] - [ -0.0000708500000000, 0.0009346200000000, -0.0011574300000000 ] - [ 0.0034244900000000, 0.0070515800000000, 0.0036412800000000 ] - [ -0.0002052800000000, 0.0014120800000000, 0.0003264900000000 ] - [ -0.0002549000000000, 0.0001241200000000, 0.0003753700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008472100000000, 0.0000000000000000, -0.0000077900000000 ] - [ 0.0000462300000000, 0.0000000000000000, -0.0041164000000000 ] - [ 0.0001457100000000, 0.0000000000000000, 0.0062729700000000 ] - [ -0.0000162700000000, 0.0000000000000000, -0.0042771900000000 ] - [ -0.0017370300000000, 0.0000000000000000, 0.0161354700000000 ] - [ 0.0000054100000000, 0.0000000000000000, -0.0063998000000000 ] - [ -0.0005313300000000, 0.0000000000000000, -0.0121553100000000 ] - [ 0.0005819800000000, 0.0000000000000000, 0.0096574300000000 ] - [ -0.0999593500000000, 0.0000000000000000, 0.1229790100000000 ] - [ -0.0000882800000000, 0.0000000000000000, -0.0082611600000000 ] - [ -0.0018271700000000, 0.0000000000000000, -0.0017958400000000 ] - [ 0.0039294900000000, 0.0000000000000000, -0.0072749700000000 ] - [ 0.0003595600000000, 0.0000000000000000, -0.0042295600000000 ] - [ 0.0001407000000000, 0.0000000000000000, 0.0000540300000000 ] - [ -0.0002857500000000, 0.0000000000000000, 0.0136853700000000 ] - [ 0.0000970700000000, 0.0000000000000000, -0.0067281100000000 ] - [ 0.1223226700000000, 0.0000000000000000, -0.1683103000000000 ] - [ -0.0001088700000000, 0.0000000000000000, 0.0034882600000000 ] - [ -0.0091403800000000, -0.0093409600000000, 0.0114128900000000 ] - [ -0.0003479500000000, 0.0011264200000000, 0.0053109200000000 ] - [ -0.0060434700000000, 0.0000000000000000, -0.0154275300000000 ] - [ 0.0000862300000000, 0.0000000000000000, 0.0033743300000000 ] - [ -0.0091403800000000, 0.0093409600000000, 0.0114128900000000 ] - [ -0.0003479500000000, -0.0011264200000000, 0.0053109200000000 ] - [ 0.0040204700000000, -0.0022039700000000, -0.0014209900000000 ] - [ -0.0008043600000000, 0.0013499900000000, 0.0034749700000000 ] - [ -0.0014723300000000, 0.0000000000000000, 0.0026623200000000 ] - [ 0.0034625500000000, 0.0000000000000000, 0.0007684500000000 ] - [ 0.0040204700000000, 0.0022039700000000, -0.0014209900000000 ] - [ -0.0008043600000000, -0.0013499900000000, 0.0034749700000000 ] - [ 0.0012272600000000, 0.0000000000000000, 0.0024313200000000 ] - [ -0.0099577900000000, 0.0000000000000000, 0.0136421600000000 ] - [ -0.0014661900000000, 0.0000000000000000, 0.0005679700000000 ] - [ 0.0006410500000000, 0.0000000000000000, 0.0006059000000000 ] - [ -0.0000331700000000, -0.0005718100000000, 0.0028196700000000 ] - [ -0.0011172800000000, -0.0021214300000000, -0.0013244600000000 ] - [ 0.0010970400000000, 0.0000000000000000, 0.0003485300000000 ] - [ -0.0006155500000000, 0.0000000000000000, 0.0003941800000000 ] - [ -0.0000331700000000, 0.0005718100000000, 0.0028196700000000 ] - [ -0.0011172800000000, 0.0021214300000000, -0.0013244600000000 ] - [ 0.0001105000000000, 0.0014103800000000, 0.0034709900000000 ] - [ 0.0027274500000000, -0.0067635700000000, -0.0013873100000000 ] - [ -0.0002214800000000, 0.0000000000000000, -0.0050774400000000 ] - [ 0.0010502600000000, 0.0000000000000000, 0.0036356700000000 ] - [ 0.0001105000000000, -0.0014103800000000, 0.0034709900000000 ] - [ 0.0027274500000000, 0.0067635700000000, -0.0013873100000000 ] - [ 0.0002132900000000, 0.0000000000000000, -0.0048757400000000 ] - [ -0.0010589800000000, 0.0000000000000000, 0.0035204200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008578900000000, 0.0000000000000000, 0.0000239700000000 ] - [ -0.0000643900000000, 0.0000000000000000, 0.0040879400000000 ] - [ -0.0001470200000000, 0.0000000000000000, -0.0062783700000000 ] - [ 0.0000340200000000, 0.0000000000000000, 0.0042897700000000 ] - [ 0.0017969800000000, 0.0000000000000000, -0.0162301900000000 ] - [ 0.0000178100000000, 0.0000000000000000, 0.0064218000000000 ] - [ 0.0005038400000000, 0.0000000000000000, 0.0121349600000000 ] - [ -0.0013362800000000, 0.0000000000000000, -0.0108599900000000 ] - [ 0.0947605100000000, 0.0000000000000000, -0.1197935300000000 ] - [ 0.0000731100000000, 0.0000000000000000, 0.0082926100000000 ] - [ 0.0018127800000000, 0.0000000000000000, 0.0018946700000000 ] - [ -0.0038995000000000, 0.0000000000000000, 0.0072203000000000 ] - [ -0.0003683800000000, 0.0000000000000000, 0.0042283400000000 ] - [ -0.0001309900000000, 0.0000000000000000, -0.0000852600000000 ] - [ 0.0002696300000000, 0.0000000000000000, -0.0137089000000000 ] - [ -0.0001074700000000, 0.0000000000000000, 0.0067416900000000 ] - [ -0.1156915900000000, 0.0000000000000000, 0.1653925100000000 ] - [ 0.0005928600000000, 0.0000000000000000, -0.0041986300000000 ] - [ 0.0089433100000000, 0.0086707500000000, -0.0104667600000000 ] - [ 0.0003489800000000, -0.0016209100000000, -0.0045669300000000 ] - [ 0.0056985100000000, 0.0000000000000000, 0.0145598800000000 ] - [ -0.0005915700000000, 0.0000000000000000, -0.0040969300000000 ] - [ 0.0089433100000000, -0.0086707500000000, -0.0104667600000000 ] - [ 0.0003489800000000, 0.0016209100000000, -0.0045669300000000 ] - [ -0.0040082300000000, 0.0017743000000000, 0.0006335200000000 ] - [ 0.0008128100000000, -0.0018234300000000, -0.0041916300000000 ] - [ 0.0018889400000000, 0.0000000000000000, -0.0019313500000000 ] - [ -0.0030551200000000, 0.0000000000000000, 0.0000043200000000 ] - [ -0.0040082300000000, -0.0017743000000000, 0.0006335200000000 ] - [ 0.0008128100000000, 0.0018234300000000, -0.0041916300000000 ] - [ -0.0016176800000000, 0.0000000000000000, -0.0017063100000000 ] - [ 0.0095713800000000, 0.0000000000000000, -0.0130902100000000 ] - [ 0.0019297800000000, 0.0000000000000000, -0.0013176400000000 ] - [ -0.0001682000000000, 0.0000000000000000, -0.0013265300000000 ] - [ 0.0000269000000000, 0.0000853800000000, -0.0020251100000000 ] - [ 0.0011221400000000, 0.0016271000000000, 0.0020349100000000 ] - [ -0.0015942600000000, 0.0000000000000000, -0.0011138300000000 ] - [ 0.0001511700000000, 0.0000000000000000, -0.0011077900000000 ] - [ 0.0000269000000000, -0.0000853800000000, -0.0020251100000000 ] - [ 0.0011221400000000, -0.0016271000000000, 0.0020349100000000 ] - [ -0.0001155500000000, -0.0018753400000000, -0.0041794000000000 ] - [ -0.0027321400000000, 0.0063352700000000, 0.0006548800000000 ] - [ 0.0007005800000000, 0.0000000000000000, 0.0057685200000000 ] - [ -0.0006122700000000, 0.0000000000000000, -0.0028533100000000 ] - [ -0.0001155500000000, 0.0018753400000000, -0.0041794000000000 ] - [ -0.0027321400000000, -0.0063352700000000, 0.0006548800000000 ] - [ -0.0006723500000000, 0.0000000000000000, 0.0055703200000000 ] - [ 0.0006007900000000, 0.0000000000000000, -0.0027198000000000 ]