# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c5cbd941-b2ff-4a45-ae29-43442c8162fc/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 Ca4Cl6O / P6_3mc (186) / materials id 23326](https://mdr.nims.go.jp/datasets/58e10f68-6abf-482d-b60f-2ac1c72caff9) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.955246969999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.477623480000000, 7.755471370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.780784480000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.395084990000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.895084990000000 ] mass: 15.999400 - symbol: Cl # 3 coordinates: [ 0.862070480000000, 0.137929520000000, 0.115224720000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.137929520000000, 0.275859030000000, 0.615224720000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.724140970000000, 0.862070480000000, 0.615224720000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.275859030000000, 0.137929520000000, 0.115224720000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.862070480000000, 0.724140970000000, 0.115224720000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.137929520000000, 0.862070480000000, 0.615224720000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.463921080000000, 0.536078920000000, 0.290975570000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.536078920000000, 0.072157850000000, 0.790975570000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.927842150000000, 0.463921080000000, 0.790975570000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.072157850000000, 0.536078920000000, 0.290975570000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.463921080000000, 0.927842150000000, 0.290975570000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.536078920000000, 0.463921080000000, 0.790975570000000 ] mass: 35.453000 - symbol: Ca # 15 coordinates: [ 0.801658610000000, 0.198341390000000, 0.500589050000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.198341390000000, 0.396682800000000, 0.000589050000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.603317200000000, 0.801658610000000, 0.000589050000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.396682800000000, 0.198341390000000, 0.500589050000000 ] mass: 40.078000 - symbol: Ca # 19 coordinates: [ 0.801658610000000, 0.603317200000000, 0.500589050000000 ] mass: 40.078000 - symbol: Ca # 20 coordinates: [ 0.198341390000000, 0.801658610000000, 0.000589050000000 ] mass: 40.078000 - symbol: Ca # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.073057010000000 ] mass: 40.078000 - symbol: Ca # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.573057010000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.111666378755381, 0.064470613788323, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128941227720630, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.147475561706689 ] # c*unit_cell: lattice: - [ 8.955246969999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.477623480000000, 7.755471370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.780784480000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.395084990000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.895084990000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.862070480000000, 0.137929520000000, 0.115224720000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.137929520000000, 0.275859030000000, 0.615224720000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.724140970000000, 0.862070480000000, 0.615224720000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.275859030000000, 0.137929520000000, 0.115224720000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.862070480000000, 0.724140970000000, 0.115224720000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.137929520000000, 0.862070480000000, 0.615224720000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.463921080000000, 0.536078920000000, 0.290975570000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.536078920000000, 0.072157850000000, 0.790975570000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.927842150000000, 0.463921080000000, 0.790975570000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.072157850000000, 0.536078920000000, 0.290975570000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.463921080000000, 0.927842150000000, 0.290975570000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.536078920000000, 0.463921080000000, 0.790975570000000 ] mass: 35.453000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.801658610000000, 0.198341390000000, 0.500589050000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.198341390000000, 0.396682800000000, 0.000589050000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.603317200000000, 0.801658610000000, 0.000589050000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.396682800000000, 0.198341390000000, 0.500589050000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.801658610000000, 0.603317200000000, 0.500589050000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.198341390000000, 0.801658610000000, 0.000589050000000 ] mass: 40.078000 reduced_to: 20 - symbol: Ca # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.073057010000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.573057010000000 ] mass: 40.078000 reduced_to: 22supercell: lattice: - [ 8.955246969999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.477623480000000, 7.755471370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.561568960000001 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197542495000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.697542495000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.447542495000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.947542495000000 ] mass: 15.999400 reduced_to: 3 - symbol: Cl # 5 coordinates: [ 0.862070480000000, 0.137929520000000, 0.057612360000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.862070480000000, 0.137929520000000, 0.557612360000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.137929520000000, 0.275859030000000, 0.307612360000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.137929520000000, 0.275859030000000, 0.807612360000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.724140970000000, 0.862070480000000, 0.307612360000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.724140970000000, 0.862070480000000, 0.807612360000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.275859030000000, 0.137929520000000, 0.057612360000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.275859030000000, 0.137929520000000, 0.557612360000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 13 coordinates: [ 0.862070480000000, 0.724140970000000, 0.057612360000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.862070480000000, 0.724140970000000, 0.557612360000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.137929520000000, 0.862070480000000, 0.307612360000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.137929520000000, 0.862070480000000, 0.807612360000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.463921080000000, 0.536078920000000, 0.145487785000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.463921080000000, 0.536078920000000, 0.645487785000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.536078920000000, 0.072157850000000, 0.395487785000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.536078920000000, 0.072157850000000, 0.895487785000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.927842150000000, 0.463921080000000, 0.395487785000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.927842150000000, 0.463921080000000, 0.895487785000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.072157850000000, 0.536078920000000, 0.145487785000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.072157850000000, 0.536078920000000, 0.645487785000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.463921080000000, 0.927842150000000, 0.145487785000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.463921080000000, 0.927842150000000, 0.645487785000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.536078920000000, 0.463921080000000, 0.395487785000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.536078920000000, 0.463921080000000, 0.895487785000000 ] mass: 35.453000 reduced_to: 27 - symbol: Ca # 29 coordinates: [ 0.801658610000000, 0.198341390000000, 0.250294525000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.801658610000000, 0.198341390000000, 0.750294525000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.198341390000000, 0.396682800000000, 0.000294525000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 32 coordinates: [ 0.198341390000000, 0.396682800000000, 0.500294525000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 33 coordinates: [ 0.603317200000000, 0.801658610000000, 0.000294525000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.603317200000000, 0.801658610000000, 0.500294525000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.396682800000000, 0.198341390000000, 0.250294525000000 ] mass: 40.078000 reduced_to: 35 - symbol: Ca # 36 coordinates: [ 0.396682800000000, 0.198341390000000, 0.750294525000000 ] mass: 40.078000 reduced_to: 35 - symbol: Ca # 37 coordinates: [ 0.801658610000000, 0.603317200000000, 0.250294525000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.801658610000000, 0.603317200000000, 0.750294525000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.198341390000000, 0.801658610000000, 0.000294525000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 40 coordinates: [ 0.198341390000000, 0.801658610000000, 0.500294525000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.036528505000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.536528505000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.286528505000000 ] mass: 40.078000 reduced_to: 43 - symbol: Ca # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.786528505000000 ] mass: 40.078000 reduced_to: 43born_effective_charge:- # 1 (O) - [ -2.367543330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.367543330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.448812820000000 ]- # 2 (O) - [ -2.367543330000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.367543330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.448812820000000 ]- # 3 (Cl) - [ -1.129562530000000, -0.232136370000000, 0.115225620000000 ] - [ -0.232136370000000, -1.397610530000000, -0.066525540000000 ] - [ 0.102494940000000, -0.059175480000000, -1.163676610000000 ]- # 4 (Cl) - [ -1.531634523562304, -0.000000004071316, 0.000000002447506 ] - [ -0.000000003362295, -0.995538536437696, -0.133051084090632 ] - [ 0.000000000960599, -0.118350961795964, -1.163676610000000 ]- # 5 (Cl) - [ -1.129562536437696, 0.232136373526222, 0.115225617552494 ] - [ 0.232136373907389, -1.397610523562304, 0.066525544090632 ] - [ 0.102494939039401, 0.059175481795964, -1.163676610000000 ]- # 6 (Cl) - [ -1.129562536437696, 0.232136373526222, -0.115225617552494 ] - [ 0.232136373907389, -1.397610523562304, -0.066525544090632 ] - [ -0.102494939039401, -0.059175481795964, -1.163676610000000 ]- # 7 (Cl) - [ -1.531634523562304, -0.000000004071316, -0.000000002447506 ] - [ -0.000000003362295, -0.995538536437696, 0.133051084090632 ] - [ -0.000000000960599, 0.118350961795964, -1.163676610000000 ]- # 8 (Cl) - [ -1.129562530000000, -0.232136370000000, -0.115225620000000 ] - [ -0.232136370000000, -1.397610530000000, 0.066525540000000 ] - [ -0.102494940000000, 0.059175480000000, -1.163676610000000 ]- # 9 (Cl) - [ -1.230722290000000, 0.078725970000000, -0.036150730000000 ] - [ 0.078725970000000, -1.139817370000000, 0.020871630000000 ] - [ -0.040900680000000, 0.023614020000000, -1.411709030000000 ]- # 10 (Cl) - [ -1.094364910042428, 0.000000000144723, -0.000000003229215 ] - [ -0.000000000095731, -1.276174749957572, 0.041743265546551 ] - [ 0.000000001236705, 0.047228037910702, -1.411709030000000 ]- # 11 (Cl) - [ -1.230722289957572, -0.078725969959862, -0.036150726770785 ] - [ -0.078725970089130, -1.139817370042428, -0.020871635546551 ] - [ -0.040900681236705, -0.023614017910702, -1.411709030000000 ]- # 12 (Cl) - [ -1.230722289957572, -0.078725969959862, 0.036150726770785 ] - [ -0.078725970089130, -1.139817370042428, 0.020871635546551 ] - [ 0.040900681236705, 0.023614017910702, -1.411709030000000 ]- # 13 (Cl) - [ -1.094364910042428, 0.000000000144723, 0.000000003229215 ] - [ -0.000000000095731, -1.276174749957572, -0.041743265546551 ] - [ -0.000000001236705, -0.047228037910702, -1.411709030000000 ]- # 14 (Cl) - [ -1.230722290000000, 0.078725970000000, 0.036150730000000 ] - [ 0.078725970000000, -1.139817370000000, -0.020871630000000 ] - [ 0.040900680000000, -0.023614020000000, -1.411709030000000 ]- # 15 (Ca) - [ 2.461284670000000, 0.030462430000000, 0.096636910000000 ] - [ 0.030462430000000, 2.496459650000000, -0.055793350000000 ] - [ 0.077385170000000, -0.044678350000000, 2.434388000000000 ]- # 16 (Ca) - [ 2.514047143241005, -0.000000001824674, -0.000000003388446 ] - [ -0.000000001917717, 2.443697176758995, -0.111586694006434 ] - [ -0.000000001158262, -0.089356698093612, 2.434388000000000 ]- # 17 (Ca) - [ 2.461284666758994, -0.030462428103795, 0.096636913388446 ] - [ -0.030462428153815, 2.496459653241005, 0.055793344006434 ] - [ 0.077385171158262, 0.044678348093612, 2.434388000000000 ]- # 18 (Ca) - [ 2.461284666758994, -0.030462428103795, -0.096636913388446 ] - [ -0.030462428153815, 2.496459653241005, -0.055793344006434 ] - [ -0.077385171158262, -0.044678348093612, 2.434388000000000 ]- # 19 (Ca) - [ 2.514047143241005, -0.000000001824674, 0.000000003388446 ] - [ -0.000000001917717, 2.443697176758995, 0.111586694006434 ] - [ 0.000000001158262, 0.089356698093612, 2.434388000000000 ]- # 20 (Ca) - [ 2.461284670000000, 0.030462430000000, -0.096636910000000 ] - [ 0.030462430000000, 2.496459650000000, 0.055793350000000 ] - [ -0.077385170000000, 0.044678350000000, 2.434388000000000 ]- # 21 (Ca) - [ 2.277495940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.277495940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.871805760000000 ]- # 22 (Ca) - [ 2.277495940000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.277495940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.871805760000000 ]dielectric_constant: - [ 3.376633740000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.376633740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.421310780000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0890468100000000, 0.0008757400000000, 0.0002605300000000 ] - [ -0.0002646900000000, -0.0000002900000000, 0.0009143500000000 ] - [ 0.0008059000000000, 0.0000026300000000, 0.0009134900000000 ] - [ 0.0008061000000000, 0.0000049600000000, 0.0009043700000000 ] - [ 0.0027647300000000, -0.0021252900000000, -0.0045201900000000 ] - [ 0.0002992700000000, -0.0003752800000000, -0.0006193700000000 ] - [ 0.0061444300000000, -0.0004134500000000, -0.0007641400000000 ] - [ 0.0002744400000000, -0.0004210600000000, -0.0007694200000000 ] - [ 0.0005378600000000, -0.0032672100000000, 0.0002556300000000 ] - [ 0.0003212900000000, 0.0000268400000000, -0.0008030000000000 ] - [ 0.0020287300000000, 0.0016910300000000, 0.0029465200000000 ] - [ -0.0004280800000000, -0.0000453600000000, -0.0009133200000000 ] - [ -0.0009084100000000, 0.0004066900000000, -0.0007598300000000 ] - [ -0.0003501600000000, 0.0004215100000000, -0.0007670000000000 ] - [ -0.0002119000000000, 0.0036397800000000, -0.0017919400000000 ] - [ -0.0004088500000000, 0.0003942900000000, -0.0007336200000000 ] - [ 0.0066940300000000, -0.0048113900000000, 0.0036820900000000 ] - [ -0.0012040300000000, 0.0006687500000000, 0.0008891200000000 ] - [ -0.0028794400000000, 0.0015546400000000, 0.0011917300000000 ] - [ -0.0004415800000000, 0.0015548700000000, 0.0012094500000000 ] - [ -0.0000737300000000, 0.0016309700000000, 0.0053684800000000 ] - [ -0.0018715200000000, -0.0008232700000000, 0.0009412200000000 ] - [ 0.0094380700000000, 0.0064260800000000, -0.0013167600000000 ] - [ 0.0014715900000000, 0.0008770500000000, 0.0015206700000000 ] - [ -0.0016656300000000, -0.0015138300000000, 0.0012030100000000 ] - [ -0.0000464400000000, -0.0015441300000000, 0.0012041100000000 ] - [ 0.0026235900000000, -0.0031657200000000, -0.0029535100000000 ] - [ 0.0008229200000000, -0.0007277300000000, 0.0014757300000000 ] - [ 0.0243123500000000, -0.0090652000000000, 0.0073417400000000 ] - [ -0.0016009700000000, 0.0010891400000000, 0.0008442800000000 ] - [ -0.0037114300000000, 0.0019998300000000, 0.0007162800000000 ] - [ -0.0016244400000000, 0.0019982400000000, 0.0006971300000000 ] - [ -0.0008826400000000, 0.0016340300000000, -0.0002916900000000 ] - [ -0.0016585400000000, -0.0000213800000000, 0.0005459100000000 ] - [ 0.0264540100000000, 0.0101781000000000, -0.0053045500000000 ] - [ 0.0018612000000000, 0.0009118800000000, 0.0005574900000000 ] - [ 0.0087223000000000, -0.0020245300000000, 0.0007117000000000 ] - [ 0.0002837200000000, -0.0019997500000000, 0.0007003600000000 ] - [ 0.0025903200000000, -0.0036376600000000, 0.0017111100000000 ] - [ 0.0018044600000000, -0.0019815300000000, 0.0008568500000000 ] - [ 0.0088238700000000, -0.0000147600000000, -0.0042711700000000 ] - [ 0.0014487900000000, 0.0000011100000000, -0.0043286900000000 ] - [ -0.0018960700000000, -0.0000085000000000, -0.0043259600000000 ] - [ -0.0001586000000000, -0.0000008200000000, -0.0043291900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0936579700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047325400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011617400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011924700000000 ] - [ -0.0020831400000000, 0.0012027000000000, -0.0019872000000000 ] - [ 0.0004333300000000, -0.0002501800000000, 0.0007011900000000 ] - [ 0.0000000000000000, 0.0002980800000000, -0.0012559300000000 ] - [ 0.0000000000000000, -0.0002005200000000, 0.0003718800000000 ] - [ -0.0002581500000000, -0.0001490400000000, -0.0012559300000000 ] - [ 0.0001736600000000, 0.0001002600000000, 0.0003718800000000 ] - [ 0.0020831400000000, 0.0012027000000000, -0.0019872000000000 ] - [ -0.0004333300000000, -0.0002501800000000, 0.0007011900000000 ] - [ 0.0000000000000000, -0.0024054100000000, -0.0019872000000000 ] - [ 0.0000000000000000, 0.0005003600000000, 0.0007011900000000 ] - [ 0.0002581500000000, -0.0001490400000000, -0.0012559300000000 ] - [ -0.0001736600000000, 0.0001002600000000, 0.0003718800000000 ] - [ 0.0006174100000000, -0.0003564600000000, -0.0019246900000000 ] - [ -0.0013133000000000, 0.0007582300000000, 0.0032678800000000 ] - [ 0.0000000000000000, -0.0024878600000000, 0.0058911600000000 ] - [ 0.0000000000000000, 0.0043495600000000, 0.0044428800000000 ] - [ 0.0021545500000000, 0.0012439300000000, 0.0058911600000000 ] - [ -0.0037668300000000, -0.0021747800000000, 0.0044428800000000 ] - [ -0.0006174100000000, -0.0003564600000000, -0.0019246900000000 ] - [ 0.0013133000000000, 0.0007582300000000, 0.0032678800000000 ] - [ 0.0000000000000000, 0.0007129200000000, -0.0019246900000000 ] - [ 0.0000000000000000, -0.0015164700000000, 0.0032678800000000 ] - [ -0.0021545500000000, 0.0012439300000000, 0.0058911600000000 ] - [ 0.0037668300000000, -0.0021747800000000, 0.0044428800000000 ] - [ 0.0051078500000000, -0.0029490200000000, 0.0155040700000000 ] - [ -0.0014487000000000, 0.0008364100000000, -0.0028599900000000 ] - [ 0.0000000000000000, 0.0027764500000000, 0.0011036700000000 ] - [ 0.0000000000000000, 0.0024825100000000, -0.0017782900000000 ] - [ -0.0024044800000000, -0.0013882300000000, 0.0011036700000000 ] - [ -0.0021499200000000, -0.0012412600000000, -0.0017782900000000 ] - [ -0.0051078500000000, -0.0029490200000000, 0.0155040700000000 ] - [ 0.0014487000000000, 0.0008364100000000, -0.0028599900000000 ] - [ 0.0000000000000000, 0.0058980400000000, 0.0155040700000000 ] - [ 0.0000000000000000, -0.0016728200000000, -0.0028599900000000 ] - [ 0.0024044800000000, -0.0013882300000000, 0.0011036700000000 ] - [ 0.0021499200000000, -0.0012412600000000, -0.0017782900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0383502600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0096875000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010908300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076123200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0983876800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029348400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006337600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006654300000000 ] - [ 0.0028233500000000, -0.0016300600000000, 0.0004773300000000 ] - [ 0.0002961400000000, -0.0001709800000000, -0.0022480200000000 ] - [ 0.0000000000000000, -0.0011479700000000, -0.0002932200000000 ] - [ 0.0000000000000000, -0.0006435900000000, -0.0019103800000000 ] - [ 0.0009941700000000, 0.0005739900000000, -0.0002932200000000 ] - [ 0.0005573700000000, 0.0003218000000000, -0.0019103800000000 ] - [ -0.0028233500000000, -0.0016300600000000, 0.0004773300000000 ] - [ -0.0002961400000000, -0.0001709800000000, -0.0022480200000000 ] - [ 0.0000000000000000, 0.0032601300000000, 0.0004773300000000 ] - [ 0.0000000000000000, 0.0003419600000000, -0.0022480200000000 ] - [ -0.0009941700000000, 0.0005739900000000, -0.0002932200000000 ] - [ -0.0005573700000000, 0.0003218000000000, -0.0019103800000000 ] - [ -0.0032604500000000, 0.0018824200000000, 0.0043697200000000 ] - [ -0.0013677100000000, 0.0007896500000000, -0.0008722700000000 ] - [ 0.0000000000000000, 0.0055385000000000, -0.0034620000000000 ] - [ 0.0000000000000000, -0.0012964700000000, -0.0020635500000000 ] - [ -0.0047964800000000, -0.0027692500000000, -0.0034620000000000 ] - [ 0.0011227700000000, 0.0006482300000000, -0.0020635500000000 ] - [ 0.0032604500000000, 0.0018824200000000, 0.0043697200000000 ] - [ 0.0013677100000000, 0.0007896500000000, -0.0008722700000000 ] - [ 0.0000000000000000, -0.0037648400000000, 0.0043697200000000 ] - [ 0.0000000000000000, -0.0015792900000000, -0.0008722700000000 ] - [ 0.0047964800000000, -0.0027692500000000, -0.0034620000000000 ] - [ -0.0011227700000000, 0.0006482300000000, -0.0020635500000000 ] - [ -0.0083820600000000, 0.0048393800000000, -0.0141360400000000 ] - [ -0.0020258800000000, 0.0011696400000000, 0.0042942600000000 ] - [ 0.0000000000000000, 0.0012151500000000, 0.0002653300000000 ] - [ 0.0000000000000000, 0.0015244400000000, 0.0032106600000000 ] - [ -0.0010523500000000, -0.0006075700000000, 0.0002653300000000 ] - [ -0.0013202100000000, -0.0007622200000000, 0.0032106600000000 ] - [ 0.0083820600000000, 0.0048393800000000, -0.0141360400000000 ] - [ 0.0020258800000000, 0.0011696400000000, 0.0042942600000000 ] - [ 0.0000000000000000, -0.0096787700000000, -0.0141360400000000 ] - [ 0.0000000000000000, -0.0023392900000000, 0.0042942600000000 ] - [ 0.0010523500000000, -0.0006075700000000, 0.0002653300000000 ] - [ 0.0013202100000000, -0.0007622200000000, 0.0032106600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0499552200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010527300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097135300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010314800000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0023986500000000, -0.0019046200000000, -0.0015287100000000 ] - [ -0.0000624800000000, -0.0001647700000000, 0.0009772600000000 ] - [ -0.0000439600000000, 0.0001846000000000, 0.0007182700000000 ] - [ 0.0001683100000000, 0.0034707800000000, 0.0002825600000000 ] - [ -0.0271987200000000, -0.0111902200000000, 0.0055598500000000 ] - [ 0.0002717000000000, -0.0002384700000000, -0.0008323600000000 ] - [ 0.0000809200000000, -0.0000350100000000, 0.0001504800000000 ] - [ 0.0003237800000000, -0.0001749900000000, -0.0019989900000000 ] - [ 0.0000852900000000, 0.0003177500000000, -0.0006857700000000 ] - [ 0.0000843000000000, 0.0000365100000000, -0.0008609700000000 ] - [ 0.0039741300000000, -0.0003476700000000, -0.0004217000000000 ] - [ -0.0002509300000000, -0.0002550200000000, -0.0007939800000000 ] - [ 0.0004778500000000, -0.0016514100000000, -0.0006432500000000 ] - [ 0.0000264800000000, 0.0004153800000000, -0.0008439200000000 ] - [ -0.0000395000000000, 0.0003033400000000, -0.0008382400000000 ] - [ -0.0000394100000000, 0.0003028700000000, -0.0007600500000000 ] - [ -0.0008635100000000, 0.0012278700000000, 0.0015780800000000 ] - [ -0.0012433200000000, 0.0008213500000000, 0.0010575200000000 ] - [ 0.0001425500000000, 0.0016302400000000, 0.0008709600000000 ] - [ 0.0037643400000000, 0.0022475000000000, 0.0051208300000000 ] - [ -0.0014776900000000, -0.0010704800000000, 0.0009499300000000 ] - [ -0.0019085900000000, -0.0018688900000000, 0.0021410000000000 ] - [ 0.0002187100000000, 0.0022405200000000, 0.0019067900000000 ] - [ 0.0012255900000000, 0.0008361600000000, 0.0010930900000000 ] - [ 0.0067241600000000, 0.0035789600000000, -0.0019451700000000 ] - [ -0.0000318800000000, -0.0014298900000000, 0.0012494500000000 ] - [ 0.0015156600000000, -0.0007958800000000, 0.0010988300000000 ] - [ 0.0019924000000000, -0.0008718200000000, 0.0014743000000000 ] - [ 0.0024806200000000, 0.0002165500000000, -0.0032223200000000 ] - [ -0.0007632700000000, 0.0010893800000000, 0.0007336800000000 ] - [ 0.0054138200000000, 0.0036663800000000, -0.0002670500000000 ] - [ 0.0000572500000000, 0.0018045100000000, 0.0006246000000000 ] - [ 0.0006513800000000, 0.0020615200000000, 0.0010494300000000 ] - [ -0.0016319400000000, -0.0010695300000000, 0.0008323500000000 ] - [ -0.0000183100000000, 0.0009494500000000, 0.0005131100000000 ] - [ 0.0008083300000000, 0.0013578600000000, 0.0004279900000000 ] - [ 0.0000669400000000, -0.0009978800000000, 0.0003925200000000 ] - [ -0.0001044900000000, -0.0018903600000000, 0.0008118700000000 ] - [ 0.0006913400000000, -0.0013100400000000, 0.0004326600000000 ] - [ 0.0016601800000000, -0.0010314000000000, 0.0008769500000000 ] - [ 0.0002366400000000, 0.0010870600000000, -0.0053952800000000 ] - [ -0.0000349600000000, 0.0000835700000000, -0.0041345400000000 ] - [ 0.0000782700000000, -0.0010425100000000, -0.0037706600000000 ] - [ 0.0000933700000000, -0.0005892600000000, -0.0039814100000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023947200000000, 0.0019120400000000, 0.0033775700000000 ] - [ 0.0000663300000000, 0.0001650900000000, 0.0008405100000000 ] - [ 0.0000435600000000, -0.0001830000000000, 0.0011019300000000 ] - [ -0.0001568800000000, -0.0034362000000000, 0.0015353700000000 ] - [ 0.0280622000000000, 0.0105790000000000, -0.0070328800000000 ] - [ 0.0004588600000000, -0.0001841300000000, -0.0007075700000000 ] - [ -0.0000840600000000, -0.0008088100000000, -0.0016857900000000 ] - [ -0.0003255300000000, -0.0006688100000000, 0.0004506600000000 ] - [ 0.0006474900000000, 0.0001120500000000, -0.0008636000000000 ] - [ 0.0006463400000000, 0.0003902100000000, -0.0006726900000000 ] - [ -0.0046286500000000, -0.0000740500000000, -0.0011165600000000 ] - [ -0.0004798900000000, -0.0001678800000000, -0.0007475600000000 ] - [ -0.0004796600000000, 0.0024883200000000, -0.0008945300000000 ] - [ -0.0000267500000000, 0.0004296000000000, -0.0006969300000000 ] - [ -0.0006936800000000, 0.0001169700000000, -0.0006999100000000 ] - [ -0.0006935000000000, 0.0001164300000000, -0.0007800200000000 ] - [ -0.0018115800000000, 0.0003234400000000, 0.0008306200000000 ] - [ -0.0014331200000000, 0.0007254100000000, 0.0013468100000000 ] - [ -0.0001383500000000, 0.0014604300000000, 0.0015317700000000 ] - [ -0.0038127700000000, 0.0008294600000000, -0.0027813600000000 ] - [ -0.0011979800000000, -0.0004770900000000, 0.0014540300000000 ] - [ -0.0007572300000000, 0.0003149200000000, 0.0002725400000000 ] - [ 0.0024445500000000, -0.0007292200000000, 0.0004900500000000 ] - [ 0.0014489700000000, 0.0007086900000000, 0.0013117100000000 ] - [ -0.0068289200000000, -0.0067708500000000, 0.0044223300000000 ] - [ 0.0000324500000000, -0.0016601300000000, 0.0011542100000000 ] - [ 0.0011608400000000, -0.0007475800000000, 0.0013073900000000 ] - [ 0.0006843500000000, -0.0006699600000000, 0.0009256700000000 ] - [ -0.0059372400000000, 0.0018073800000000, 0.0046808200000000 ] - [ -0.0027033000000000, 0.0009129000000000, 0.0006760500000000 ] - [ -0.0052522500000000, 0.0005343600000000, 0.0015979200000000 ] - [ -0.0000544400000000, 0.0021997300000000, 0.0007891800000000 ] - [ -0.0041280400000000, -0.0041199000000000, 0.0003422200000000 ] - [ -0.0018354900000000, -0.0009350900000000, 0.0005855000000000 ] - [ 0.0034857700000000, 0.0010549400000000, 0.0008874900000000 ] - [ 0.0026555500000000, 0.0006447500000000, 0.0009896000000000 ] - [ -0.0000693500000000, -0.0030107200000000, 0.0010194600000000 ] - [ 0.0001010800000000, -0.0021139900000000, 0.0006025500000000 ] - [ 0.0027778000000000, -0.0006825600000000, 0.0009795200000000 ] - [ 0.0018076400000000, -0.0009703500000000, 0.0005364500000000 ] - [ -0.0004613300000000, -0.0009615500000000, -0.0032817400000000 ] - [ 0.0000328600000000, -0.0000824000000000, -0.0045192300000000 ] - [ -0.0000787900000000, 0.0010419500000000, -0.0048883800000000 ] - [ -0.0000931500000000, 0.0005862100000000, -0.0046711900000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0037432000000000, 0.0021611400000000, -0.0003374800000000 ] - [ 0.0001478500000000, -0.0000853600000000, 0.0023892100000000 ] - [ -0.0000350000000000, 0.0000202100000000, 0.0020511500000000 ] - [ 0.0010279700000000, -0.0005935000000000, 0.0004350600000000 ] - [ 0.0068541200000000, -0.0039572300000000, -0.0325879400000000 ] - [ 0.0003038600000000, -0.0001754300000000, 0.0000548400000000 ] - [ 0.0011367400000000, 0.0003424100000000, 0.0005035900000000 ] - [ -0.0008233400000000, -0.0009995600000000, 0.0004924600000000 ] - [ 0.0002718400000000, -0.0011556500000000, 0.0005035900000000 ] - [ 0.0004539700000000, 0.0012128200000000, 0.0004924600000000 ] - [ -0.0007189400000000, -0.0001558500000000, -0.0020415700000000 ] - [ -0.0003434700000000, -0.0001407500000000, -0.0000056900000000 ] - [ -0.0002245000000000, 0.0007005400000000, -0.0020415700000000 ] - [ -0.0000498400000000, 0.0003678200000000, -0.0000056900000000 ] - [ -0.0003758500000000, 0.0002170000000000, -0.0005152900000000 ] - [ -0.0002970000000000, 0.0001714700000000, -0.0005117000000000 ] - [ -0.0015026000000000, 0.0008675200000000, -0.0000093500000000 ] - [ -0.0012939800000000, 0.0007470800000000, 0.0020918400000000 ] - [ -0.0007805900000000, 0.0011144900000000, 0.0023780000000000 ] - [ 0.0042283000000000, 0.0019356000000000, 0.0037601900000000 ] - [ -0.0013554700000000, 0.0001187600000000, 0.0023780000000000 ] - [ 0.0004378700000000, -0.0046296100000000, 0.0037601900000000 ] - [ 0.0016523600000000, 0.0051133000000000, 0.0006824500000000 ] - [ 0.0013062600000000, 0.0007150000000000, 0.0020925300000000 ] - [ -0.0036020700000000, -0.0039876300000000, 0.0006824500000000 ] - [ 0.0000339200000000, -0.0014887600000000, 0.0020925300000000 ] - [ 0.0014065300000000, -0.0008120600000000, 0.0017328100000000 ] - [ 0.0012478700000000, -0.0007204600000000, 0.0009159800000000 ] - [ -0.0050639000000000, 0.0029236400000000, 0.0156894000000000 ] - [ -0.0023230700000000, 0.0013412200000000, -0.0019351100000000 ] - [ -0.0017386900000000, 0.0013048100000000, 0.0040961400000000 ] - [ -0.0000910600000000, 0.0019323800000000, -0.0010004600000000 ] - [ -0.0019993400000000, 0.0008533400000000, 0.0040961400000000 ] - [ -0.0017190300000000, -0.0008873300000000, -0.0010004600000000 ] - [ 0.0021991100000000, 0.0010799800000000, 0.0012524700000000 ] - [ 0.0018561700000000, 0.0013078300000000, -0.0006276900000000 ] - [ 0.0001642700000000, -0.0024444800000000, 0.0012524700000000 ] - [ -0.0002045200000000, -0.0022614100000000, -0.0006276900000000 ] - [ 0.0017275600000000, -0.0009974100000000, 0.0033725300000000 ] - [ 0.0018472900000000, -0.0010665300000000, -0.0006864200000000 ] - [ 0.0000701100000000, -0.0000404800000000, 0.0009210400000000 ] - [ 0.0001176400000000, -0.0000679200000000, -0.0062212100000000 ] - [ -0.0001607000000000, 0.0000927800000000, -0.0046434500000000 ] - [ -0.0000454600000000, 0.0000262400000000, -0.0053707400000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0037226800000000, -0.0021492900000000, 0.0021257200000000 ] - [ -0.0001456900000000, 0.0000841100000000, -0.0005616100000000 ] - [ 0.0000337200000000, -0.0000194700000000, -0.0002321600000000 ] - [ -0.0010194300000000, 0.0005885700000000, 0.0013970000000000 ] - [ -0.0057429600000000, 0.0033157000000000, 0.0302806700000000 ] - [ 0.0004270500000000, -0.0002465600000000, -0.0015895000000000 ] - [ -0.0011249600000000, -0.0011789500000000, -0.0020311700000000 ] - [ 0.0008349400000000, 0.0001648400000000, -0.0020424200000000 ] - [ 0.0004585200000000, 0.0015637200000000, -0.0020311700000000 ] - [ 0.0002747100000000, -0.0008055000000000, -0.0020424200000000 ] - [ -0.0000224000000000, -0.0002663500000000, 0.0005005500000000 ] - [ -0.0003881100000000, -0.0002828000000000, -0.0015307700000000 ] - [ 0.0002194700000000, 0.0001525800000000, 0.0005005500000000 ] - [ 0.0000508600000000, 0.0004775200000000, -0.0015307700000000 ] - [ -0.0003544600000000, 0.0002046500000000, -0.0010279500000000 ] - [ -0.0004337900000000, 0.0002504500000000, -0.0010241600000000 ] - [ -0.0011776800000000, 0.0006799400000000, 0.0024079600000000 ] - [ -0.0013852300000000, 0.0007997600000000, 0.0003150900000000 ] - [ 0.0007709500000000, 0.0019713600000000, 0.0000336500000000 ] - [ -0.0042827700000000, 0.0011484800000000, -0.0013724600000000 ] - [ -0.0013217700000000, -0.0016533400000000, 0.0000336500000000 ] - [ -0.0031360000000000, 0.0031347500000000, -0.0013724600000000 ] - [ 0.0010221800000000, -0.0035556200000000, 0.0017007300000000 ] - [ 0.0013711700000000, 0.0008319000000000, 0.0003165500000000 ] - [ 0.0035903500000000, 0.0008925800000000, 0.0017007300000000 ] - [ -0.0000348600000000, -0.0016034200000000, 0.0003165500000000 ] - [ 0.0012734600000000, -0.0007352300000000, 0.0006708400000000 ] - [ 0.0014320100000000, -0.0008267700000000, 0.0014967800000000 ] - [ 0.0013278200000000, -0.0007666200000000, -0.0134745300000000 ] - [ -0.0011364500000000, 0.0006561300000000, 0.0033488600000000 ] - [ 0.0017585500000000, 0.0027216600000000, -0.0026711300000000 ] - [ 0.0000932500000000, 0.0020693800000000, 0.0024086000000000 ] - [ -0.0014777500000000, -0.0028837800000000, -0.0026711300000000 ] - [ -0.0017455100000000, -0.0011154500000000, 0.0024086000000000 ] - [ 0.0012687900000000, 0.0009264000000000, 0.0001727500000000 ] - [ 0.0016064700000000, 0.0006959000000000, 0.0020332000000000 ] - [ -0.0001678900000000, -0.0015620100000000, 0.0001727500000000 ] - [ 0.0002005700000000, -0.0017392000000000, 0.0020332000000000 ] - [ 0.0017366300000000, -0.0010026400000000, -0.0019646700000000 ] - [ 0.0016188600000000, -0.0009346500000000, 0.0020963200000000 ] - [ -0.0000902200000000, 0.0000520900000000, -0.0095664900000000 ] - [ -0.0001182200000000, 0.0000682500000000, -0.0024412000000000 ] - [ 0.0001653700000000, -0.0000954700000000, -0.0039964200000000 ] - [ 0.0000477700000000, -0.0000275800000000, -0.0032967200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0081102900000000, -0.0056661100000000, 0.0028670700000000 ] - [ 0.0001344800000000, -0.0001035500000000, 0.0009373200000000 ] - [ -0.0005221100000000, 0.0000476100000000, -0.0015302600000000 ] - [ 0.0012815700000000, -0.0023951400000000, 0.0043802600000000 ] - [ 0.0008408000000000, 0.0002382400000000, -0.0009339600000000 ] - [ 0.0004607300000000, -0.0001633700000000, -0.0007240900000000 ] - [ 0.0012740400000000, 0.0017303400000000, -0.0032304800000000 ] - [ -0.0001823500000000, -0.0001514000000000, -0.0000137900000000 ] - [ -0.0002167800000000, 0.0020173700000000, 0.0010109500000000 ] - [ 0.0002248600000000, 0.0002882300000000, -0.0007849900000000 ] - [ -0.0014836100000000, -0.0008094500000000, -0.0010785300000000 ] - [ -0.0004773500000000, -0.0002803900000000, -0.0007376300000000 ] - [ 0.0086669500000000, 0.0045946800000000, -0.0047244900000000 ] - [ 0.0000828800000000, 0.0004712800000000, -0.0007032900000000 ] - [ 0.0002906200000000, 0.0001128600000000, -0.0006782400000000 ] - [ -0.0001875500000000, 0.0001874200000000, -0.0008374800000000 ] - [ -0.0377277600000000, 0.0026559600000000, 0.0043566300000000 ] - [ -0.0016110800000000, 0.0008287000000000, 0.0012233900000000 ] - [ -0.0000209100000000, 0.0012833300000000, 0.0014194300000000 ] - [ 0.0000226400000000, 0.0012571200000000, 0.0011593500000000 ] - [ -0.0007380300000000, -0.0008202800000000, 0.0015242700000000 ] - [ -0.0007394400000000, -0.0008685700000000, 0.0011924300000000 ] - [ 0.0082513900000000, 0.0005077400000000, 0.0009079100000000 ] - [ 0.0014746200000000, 0.0007897300000000, 0.0012254200000000 ] - [ 0.0011264800000000, -0.0046528400000000, 0.0011498800000000 ] - [ -0.0000134800000000, -0.0016485600000000, 0.0012145500000000 ] - [ 0.0011833200000000, -0.0010933600000000, 0.0031029700000000 ] - [ 0.0011835100000000, -0.0010923200000000, -0.0006344500000000 ] - [ -0.0029334900000000, 0.0008776300000000, 0.0009213400000000 ] - [ -0.0019056800000000, 0.0009618600000000, 0.0006455700000000 ] - [ 0.0049493500000000, 0.0031591700000000, 0.0034056800000000 ] - [ 0.0002105200000000, 0.0018224100000000, 0.0011199300000000 ] - [ 0.0010949100000000, -0.0004703200000000, 0.0005896800000000 ] - [ -0.0010907300000000, -0.0007914000000000, 0.0003817600000000 ] - [ 0.0033486300000000, 0.0029112100000000, 0.0000993500000000 ] - [ 0.0019149400000000, 0.0012335500000000, 0.0008358300000000 ] - [ -0.0024063800000000, -0.0026549300000000, -0.0008844200000000 ] - [ -0.0002208400000000, -0.0020303000000000, 0.0009167300000000 ] - [ -0.0006214400000000, 0.0000117700000000, 0.0005670600000000 ] - [ 0.0013214800000000, -0.0007473400000000, 0.0008257900000000 ] - [ -0.0026752800000000, 0.0020950300000000, -0.0020977100000000 ] - [ -0.0002036900000000, 0.0001045200000000, -0.0046832200000000 ] - [ 0.0083716400000000, -0.0038401700000000, -0.0086832400000000 ] - [ 0.0001573400000000, 0.0000920400000000, -0.0050202900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0080210000000000, 0.0055722700000000, -0.0010080400000000 ] - [ -0.0001344300000000, 0.0001039100000000, 0.0008853000000000 ] - [ 0.0005268800000000, -0.0000495000000000, 0.0033620900000000 ] - [ -0.0012671900000000, 0.0024012100000000, -0.0025672600000000 ] - [ -0.0001077000000000, -0.0006657400000000, -0.0006081300000000 ] - [ 0.0002703900000000, -0.0002595100000000, -0.0008143800000000 ] - [ -0.0012748900000000, -0.0025902400000000, 0.0017074600000000 ] - [ 0.0001835700000000, -0.0006950000000000, -0.0015301500000000 ] - [ 0.0009346000000000, -0.0016041100000000, -0.0025614200000000 ] - [ 0.0005045400000000, 0.0001341300000000, -0.0007500400000000 ] - [ 0.0007423400000000, 0.0004298800000000, -0.0004471800000000 ] - [ -0.0002537100000000, -0.0001423800000000, -0.0008017100000000 ] - [ -0.0085316000000000, -0.0036509900000000, 0.0030999900000000 ] - [ -0.0000830800000000, 0.0003735900000000, -0.0008361900000000 ] - [ -0.0010174900000000, 0.0003145700000000, -0.0008607900000000 ] - [ -0.0005425700000000, 0.0002354500000000, -0.0007028100000000 ] - [ 0.0351994000000000, -0.0012060900000000, -0.0020843400000000 ] - [ -0.0010665000000000, 0.0007172600000000, 0.0011837200000000 ] - [ 0.0000210600000000, 0.0018065200000000, 0.0009870700000000 ] - [ -0.0000216000000000, 0.0018304200000000, 0.0012472100000000 ] - [ -0.0019338800000000, -0.0007287200000000, 0.0008884200000000 ] - [ -0.0019347000000000, -0.0006770200000000, 0.0012110500000000 ] - [ -0.0057177400000000, 0.0010412700000000, 0.0014998300000000 ] - [ 0.0012014500000000, 0.0007556000000000, 0.0011817900000000 ] - [ -0.0011256400000000, 0.0015774200000000, 0.0012543600000000 ] - [ 0.0000134400000000, -0.0014415600000000, 0.0011921900000000 ] - [ 0.0014844600000000, -0.0004520700000000, -0.0006974600000000 ] - [ 0.0014842600000000, -0.0004509700000000, 0.0030452300000000 ] - [ -0.0005394200000000, 0.0011351400000000, 0.0004890900000000 ] - [ -0.0015593500000000, 0.0010414500000000, 0.0007671600000000 ] - [ -0.0051030400000000, 0.0007249500000000, -0.0021967100000000 ] - [ -0.0002097700000000, 0.0021819700000000, 0.0002924300000000 ] - [ -0.0045578100000000, -0.0015364900000000, 0.0008319300000000 ] - [ -0.0023776500000000, -0.0012127200000000, 0.0010323300000000 ] - [ 0.0001270500000000, -0.0009223600000000, 0.0013258500000000 ] - [ 0.0015489400000000, 0.0007679600000000, 0.0005733700000000 ] - [ 0.0025370700000000, -0.0013246100000000, 0.0023520600000000 ] - [ 0.0002219900000000, -0.0019719800000000, 0.0004956000000000 ] - [ 0.0040727100000000, -0.0020173600000000, 0.0008486800000000 ] - [ 0.0021463200000000, -0.0012555700000000, 0.0005826800000000 ] - [ 0.0026792500000000, -0.0020835700000000, -0.0065445400000000 ] - [ 0.0002040200000000, -0.0001033500000000, -0.0039774200000000 ] - [ -0.0085643300000000, 0.0039911900000000, 0.0002957200000000 ] - [ -0.0001586400000000, -0.0000942600000000, -0.0036440600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0024805200000000, -0.0014321300000000, -0.0022525400000000 ] - [ -0.0003131800000000, 0.0001808100000000, 0.0029775600000000 ] - [ -0.0002686600000000, 0.0001551100000000, 0.0041633500000000 ] - [ 0.0041374900000000, -0.0023887800000000, 0.0055676800000000 ] - [ 0.0007354700000000, -0.0004246300000000, -0.0019728000000000 ] - [ 0.0002173000000000, -0.0001254600000000, 0.0001201800000000 ] - [ -0.0030357200000000, -0.0032582400000000, 0.0018074000000000 ] - [ 0.0000781500000000, -0.0000823800000000, 0.0004034600000000 ] - [ 0.0013038600000000, 0.0042581400000000, 0.0018074000000000 ] - [ 0.0001104100000000, -0.0000264900000000, 0.0004034600000000 ] - [ -0.0010718000000000, 0.0038795800000000, -0.0012641900000000 ] - [ -0.0002531100000000, -0.0003279600000000, 0.0001196300000000 ] - [ -0.0038957100000000, -0.0010115800000000, -0.0012641900000000 ] - [ 0.0001574700000000, 0.0003831800000000, 0.0001196300000000 ] - [ -0.0006393500000000, 0.0003691300000000, -0.0010605800000000 ] - [ -0.0002581400000000, 0.0001490400000000, -0.0002348700000000 ] - [ 0.0021061800000000, -0.0012160000000000, -0.0369066300000000 ] - [ -0.0013211700000000, 0.0007627800000000, 0.0026457400000000 ] - [ 0.0000348600000000, 0.0015784400000000, 0.0014939300000000 ] - [ 0.0001002100000000, 0.0012396800000000, 0.0014985700000000 ] - [ -0.0013495400000000, -0.0008194100000000, 0.0014939300000000 ] - [ -0.0010234900000000, -0.0007066200000000, 0.0014985700000000 ] - [ 0.0016510800000000, 0.0006625700000000, -0.0010165000000000 ] - [ 0.0013176100000000, 0.0007735400000000, 0.0021848800000000 ] - [ 0.0002517400000000, -0.0017611600000000, -0.0010165000000000 ] - [ -0.0000111000000000, -0.0015278500000000, 0.0021848800000000 ] - [ 0.0032008300000000, -0.0018480000000000, 0.0063810800000000 ] - [ -0.0005421800000000, 0.0003130200000000, 0.0062802200000000 ] - [ -0.0008948100000000, 0.0005166200000000, 0.0027066200000000 ] - [ -0.0019613700000000, 0.0011324000000000, -0.0007384400000000 ] - [ 0.0023800500000000, 0.0025744900000000, 0.0061971000000000 ] - [ 0.0004039400000000, 0.0022815900000000, -0.0014751900000000 ] - [ -0.0010395500000000, -0.0033484200000000, 0.0061971000000000 ] - [ -0.0017739500000000, -0.0014906200000000, -0.0014751900000000 ] - [ 0.0007271100000000, 0.0033216100000000, 0.0029384200000000 ] - [ 0.0018398700000000, 0.0003851600000000, -0.0012413000000000 ] - [ -0.0025130400000000, -0.0022905000000000, 0.0029384200000000 ] - [ 0.0005863700000000, -0.0017859500000000, -0.0012413000000000 ] - [ 0.0012702000000000, -0.0007333500000000, 0.0016381200000000 ] - [ 0.0022006500000000, -0.0012705400000000, -0.0005735700000000 ] - [ 0.0020531300000000, -0.0011853700000000, -0.0021670800000000 ] - [ -0.0005320800000000, 0.0003072000000000, -0.0065835700000000 ] - [ -0.0063503000000000, 0.0036663400000000, 0.0038326100000000 ] - [ -0.0002962300000000, 0.0001710300000000, -0.0071154900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0025188000000000, 0.0014542300000000, 0.0040434600000000 ] - [ 0.0003196000000000, -0.0001845200000000, -0.0011606500000000 ] - [ 0.0002650100000000, -0.0001530000000000, -0.0023410100000000 ] - [ -0.0041845500000000, 0.0024159500000000, -0.0037825900000000 ] - [ -0.0000113200000000, 0.0000065300000000, 0.0004430000000000 ] - [ 0.0005076200000000, -0.0002930700000000, -0.0016579300000000 ] - [ 0.0029973800000000, 0.0023819100000000, -0.0033259700000000 ] - [ -0.0000786900000000, -0.0007561500000000, -0.0019416400000000 ] - [ -0.0005641000000000, -0.0037867600000000, -0.0033259700000000 ] - [ 0.0006155000000000, 0.0004462300000000, -0.0019416400000000 ] - [ 0.0003438500000000, -0.0042904300000000, -0.0002466800000000 ] - [ -0.0004727000000000, -0.0000923700000000, -0.0016573800000000 ] - [ 0.0038875500000000, 0.0018474300000000, -0.0002466800000000 ] - [ -0.0001563600000000, 0.0004555600000000, -0.0016573800000000 ] - [ -0.0000914700000000, 0.0000528100000000, -0.0004804700000000 ] - [ -0.0004677600000000, 0.0002700600000000, -0.0012970500000000 ] - [ -0.0043318100000000, 0.0025009700000000, 0.0393792400000000 ] - [ -0.0013598600000000, 0.0007851200000000, -0.0002436100000000 ] - [ -0.0000343000000000, 0.0015155300000000, 0.0009044400000000 ] - [ -0.0001033100000000, 0.0018550500000000, 0.0009094400000000 ] - [ -0.0013296400000000, -0.0007280600000000, 0.0009044400000000 ] - [ -0.0016581700000000, -0.0008380500000000, 0.0009094400000000 ] - [ 0.0010579100000000, 0.0008830700000000, 0.0034181000000000 ] - [ 0.0013599600000000, 0.0007734900000000, 0.0002184400000000 ] - [ -0.0002358000000000, -0.0013577100000000, 0.0034181000000000 ] - [ 0.0000101100000000, -0.0015645000000000, 0.0002184400000000 ] - [ -0.0004804500000000, 0.0002773900000000, -0.0038752900000000 ] - [ 0.0032568700000000, -0.0018803600000000, -0.0039758800000000 ] - [ -0.0025766400000000, 0.0014876200000000, -0.0012924100000000 ] - [ -0.0015190200000000, 0.0008770000000000, 0.0021402100000000 ] - [ -0.0025984400000000, 0.0013214100000000, -0.0050076700000000 ] - [ -0.0003969500000000, 0.0017380200000000, 0.0028816400000000 ] - [ -0.0024435900000000, 0.0015896100000000, -0.0050076700000000 ] - [ -0.0017036500000000, -0.0005252400000000, 0.0028816400000000 ] - [ 0.0027641000000000, -0.0013586100000000, -0.0014859300000000 ] - [ 0.0016392500000000, 0.0016337700000000, 0.0026456800000000 ] - [ 0.0025586400000000, -0.0017144800000000, -0.0014859300000000 ] - [ -0.0005952700000000, -0.0022365200000000, 0.0026456800000000 ] - [ 0.0022210400000000, -0.0012823200000000, -0.0002505200000000 ] - [ 0.0012816000000000, -0.0007399300000000, 0.0019786500000000 ] - [ -0.0020413900000000, 0.0011785900000000, -0.0064961900000000 ] - [ 0.0005247700000000, -0.0003029800000000, -0.0020505000000000 ] - [ 0.0060424400000000, -0.0034886000000000, -0.0121931200000000 ] - [ 0.0003008400000000, -0.0001736900000000, -0.0015122600000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0247020900000000, -0.0091828400000000, 0.0073642500000000 ] - [ 0.0001307700000000, 0.0000880500000000, 0.0012006300000000 ] - [ 0.0008543100000000, -0.0026421700000000, 0.0002313700000000 ] - [ 0.0000721000000000, -0.0009784300000000, 0.0004970500000000 ] - [ 0.0045705800000000, -0.0010081800000000, -0.0039853300000000 ] - [ 0.0013390000000000, -0.0001239400000000, -0.0013631300000000 ] - [ 0.0082107000000000, -0.0002703500000000, 0.0008099700000000 ] - [ -0.0001495500000000, -0.0005031800000000, -0.0006640000000000 ] - [ 0.0027666800000000, 0.0003175800000000, -0.0010244300000000 ] - [ 0.0004694300000000, 0.0003832700000000, -0.0007564000000000 ] - [ -0.0021182100000000, -0.0001664600000000, -0.0012284500000000 ] - [ -0.0012943600000000, 0.0001512300000000, -0.0008948700000000 ] - [ -0.0000150200000000, 0.0014779300000000, -0.0010674000000000 ] - [ -0.0001085800000000, 0.0005398900000000, -0.0010953200000000 ] - [ -0.0014112200000000, -0.0000934100000000, -0.0007678400000000 ] - [ -0.0004416300000000, 0.0001827600000000, -0.0008829700000000 ] - [ -0.0025422000000000, 0.0006415600000000, 0.0020563100000000 ] - [ -0.0015142100000000, 0.0007335700000000, 0.0009889300000000 ] - [ 0.0053499200000000, 0.0024792300000000, -0.0004831300000000 ] - [ 0.0004526000000000, 0.0012284400000000, 0.0007770200000000 ] - [ 0.0014886100000000, -0.0007335500000000, 0.0018979500000000 ] - [ -0.0006984400000000, -0.0008442400000000, 0.0011762900000000 ] - [ 0.0029542700000000, -0.0009148100000000, 0.0022280800000000 ] - [ 0.0015241600000000, 0.0005693500000000, 0.0011112700000000 ] - [ 0.0006201700000000, -0.0040261800000000, -0.0003179700000000 ] - [ 0.0001566800000000, -0.0017940900000000, 0.0017010100000000 ] - [ -0.0010066100000000, 0.0002337300000000, 0.0016814700000000 ] - [ 0.0009291600000000, -0.0005209200000000, 0.0007538300000000 ] - [ -0.0677348500000000, 0.0180662400000000, -0.0071820300000000 ] - [ -0.0021890200000000, 0.0010147000000000, 0.0007405900000000 ] - [ 0.0015613700000000, 0.0033574400000000, -0.0011255700000000 ] - [ 0.0000700800000000, 0.0042246200000000, 0.0049120500000000 ] - [ -0.0037517100000000, -0.0020030700000000, 0.0011527400000000 ] - [ -0.0037486700000000, -0.0002808700000000, 0.0017577400000000 ] - [ 0.0210654800000000, 0.0020001300000000, -0.0017600700000000 ] - [ 0.0019767400000000, 0.0009792000000000, 0.0008956500000000 ] - [ 0.0020704300000000, -0.0129902400000000, -0.0016450400000000 ] - [ -0.0000701300000000, -0.0021593400000000, 0.0009591900000000 ] - [ 0.0029365600000000, 0.0002652100000000, 0.0013194100000000 ] - [ 0.0029319400000000, 0.0002670000000000, -0.0000752300000000 ] - [ 0.0003443100000000, -0.0018363600000000, 0.0062101700000000 ] - [ -0.0000430100000000, -0.0018871400000000, -0.0063074700000000 ] - [ -0.0007096500000000, 0.0055498300000000, -0.0056276100000000 ] - [ -0.0000010400000000, 0.0002088300000000, -0.0041687200000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0260654400000000, 0.0100604000000000, -0.0061376500000000 ] - [ -0.0001305600000000, -0.0000903700000000, 0.0006198200000000 ] - [ -0.0008529200000000, 0.0026313400000000, 0.0015801100000000 ] - [ -0.0000726000000000, 0.0009811300000000, 0.0013226900000000 ] - [ -0.0038472100000000, 0.0005823900000000, 0.0024028100000000 ] - [ -0.0006023100000000, -0.0003000000000000, -0.0001764000000000 ] - [ -0.0075845000000000, -0.0004464200000000, -0.0021697900000000 ] - [ 0.0001514500000000, -0.0003445000000000, -0.0008761800000000 ] - [ -0.0020123000000000, 0.0000503500000000, -0.0005033300000000 ] - [ 0.0002646900000000, 0.0000397900000000, -0.0007840800000000 ] - [ 0.0013864000000000, -0.0002542600000000, -0.0002979100000000 ] - [ 0.0005535200000000, -0.0005730700000000, -0.0006460000000000 ] - [ 0.0000167600000000, -0.0006333600000000, -0.0004687200000000 ] - [ 0.0001068600000000, 0.0003101800000000, -0.0004417300000000 ] - [ 0.0006755200000000, 0.0005341500000000, -0.0007777400000000 ] - [ -0.0002926100000000, 0.0002428300000000, -0.0006556400000000 ] - [ -0.0001453700000000, 0.0008978000000000, 0.0003561500000000 ] - [ -0.0011665800000000, 0.0008118000000000, 0.0014157500000000 ] - [ -0.0055337700000000, 0.0005221400000000, 0.0030759600000000 ] - [ -0.0004551600000000, 0.0018663000000000, 0.0016322200000000 ] - [ -0.0041630600000000, -0.0008384800000000, 0.0004787000000000 ] - [ -0.0019832100000000, -0.0007017700000000, 0.0012307300000000 ] - [ -0.0002688900000000, 0.0024667400000000, 0.0001743000000000 ] - [ 0.0011571300000000, 0.0009770200000000, 0.0012961900000000 ] - [ -0.0006849100000000, 0.0009154500000000, 0.0027001500000000 ] - [ -0.0001575300000000, -0.0012973800000000, 0.0007051200000000 ] - [ 0.0036863900000000, -0.0017940700000000, 0.0007158900000000 ] - [ 0.0017520000000000, -0.0010282600000000, 0.0016566300000000 ] - [ 0.0653950400000000, -0.0169964000000000, 0.0089315300000000 ] - [ -0.0012689100000000, 0.0009831400000000, 0.0006751600000000 ] - [ -0.0015715800000000, 0.0006376900000000, 0.0025294000000000 ] - [ -0.0000760000000000, -0.0002166500000000, -0.0034678700000000 ] - [ 0.0002989700000000, 0.0000168600000000, 0.0002628400000000 ] - [ 0.0003010500000000, -0.0017110500000000, -0.0003514100000000 ] - [ -0.0177841700000000, -0.0000067600000000, 0.0031785200000000 ] - [ 0.0014829800000000, 0.0010208400000000, 0.0005173300000000 ] - [ -0.0020723000000000, 0.0090546200000000, 0.0030770100000000 ] - [ 0.0000695900000000, -0.0018356100000000, 0.0004546800000000 ] - [ 0.0005283200000000, -0.0022706200000000, 0.0000963600000000 ] - [ 0.0005228100000000, -0.0022685600000000, 0.0014887100000000 ] - [ -0.0003246200000000, 0.0018471200000000, -0.0149260500000000 ] - [ 0.0000524800000000, 0.0018908300000000, -0.0023603600000000 ] - [ 0.0007126600000000, -0.0055229200000000, -0.0030382200000000 ] - [ 0.0000018900000000, -0.0002104000000000, -0.0044956400000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0062566700000000, -0.0036122900000000, 0.0157360200000000 ] - [ 0.0001447300000000, -0.0000835600000000, -0.0026652900000000 ] - [ -0.0010026800000000, 0.0005789000000000, 0.0013330400000000 ] - [ -0.0001556600000000, 0.0000898700000000, -0.0015876900000000 ] - [ -0.0034533200000000, 0.0019937700000000, 0.0133967500000000 ] - [ 0.0003946900000000, -0.0002278700000000, -0.0034224100000000 ] - [ 0.0012857900000000, -0.0000867700000000, 0.0026114700000000 ] - [ 0.0002047700000000, -0.0004474300000000, -0.0024731400000000 ] - [ 0.0007180400000000, -0.0010701400000000, 0.0026114700000000 ] - [ 0.0004898700000000, 0.0000463700000000, -0.0024731400000000 ] - [ -0.0001820100000000, 0.0000417900000000, -0.0002329400000000 ] - [ -0.0000861600000000, -0.0004948100000000, -0.0020965300000000 ] - [ -0.0001271900000000, 0.0001367300000000, -0.0002329400000000 ] - [ 0.0003854400000000, 0.0003220300000000, -0.0020965300000000 ] - [ -0.0000886600000000, 0.0000511900000000, 0.0019012400000000 ] - [ -0.0005365000000000, 0.0003097500000000, -0.0021603400000000 ] - [ -0.0011268900000000, 0.0006506100000000, 0.0032036400000000 ] - [ -0.0014011000000000, 0.0008089200000000, -0.0002314400000000 ] - [ -0.0030339700000000, -0.0000614700000000, 0.0069195000000000 ] - [ -0.0007356300000000, 0.0014975000000000, -0.0009699600000000 ] - [ -0.0014637500000000, 0.0026582300000000, 0.0069195000000000 ] - [ -0.0016646900000000, -0.0001116800000000, -0.0009699600000000 ] - [ 0.0019559300000000, 0.0022992900000000, 0.0034009600000000 ] - [ 0.0012086300000000, 0.0006050700000000, -0.0007359100000000 ] - [ -0.0010132800000000, -0.0028435300000000, 0.0034009600000000 ] - [ 0.0000803100000000, -0.0013492400000000, -0.0007359100000000 ] - [ 0.0014837200000000, -0.0008566300000000, 0.0021549700000000 ] - [ 0.0012199800000000, -0.0007043500000000, -0.0000698800000000 ] - [ -0.0097181600000000, 0.0056107800000000, -0.0499722100000000 ] - [ -0.0017031100000000, 0.0009832900000000, 0.0050363800000000 ] - [ -0.0031277300000000, -0.0010145000000000, 0.0029727100000000 ] - [ 0.0022827300000000, 0.0028060200000000, 0.0029694400000000 ] - [ -0.0006852900000000, 0.0032159400000000, 0.0029727100000000 ] - [ -0.0012887200000000, -0.0033799100000000, 0.0029694400000000 ] - [ 0.0042245800000000, 0.0023115600000000, -0.0066502100000000 ] - [ 0.0015448000000000, 0.0008209700000000, 0.0037005900000000 ] - [ 0.0001104200000000, -0.0048143700000000, -0.0066502100000000 ] - [ 0.0000614200000000, -0.0017483300000000, 0.0037005900000000 ] - [ 0.0025191300000000, -0.0014544200000000, 0.0030057900000000 ] - [ 0.0011217500000000, -0.0006476400000000, 0.0029998900000000 ] - [ 0.0076491400000000, -0.0044162400000000, 0.0040671600000000 ] - [ -0.0020946000000000, 0.0012093200000000, 0.0011327600000000 ] - [ -0.0007316600000000, 0.0004224300000000, -0.0119340200000000 ] - [ 0.0000782200000000, -0.0000451600000000, -0.0007562800000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0063806600000000, 0.0036838700000000, -0.0139078700000000 ] - [ -0.0001402900000000, 0.0000810000000000, 0.0044856800000000 ] - [ 0.0009990700000000, -0.0005768100000000, 0.0004923300000000 ] - [ 0.0001577200000000, -0.0000910600000000, 0.0033995300000000 ] - [ 0.0044537000000000, -0.0025713500000000, -0.0157681200000000 ] - [ 0.0003374500000000, -0.0001948300000000, 0.0018608900000000 ] - [ -0.0012853600000000, -0.0007548800000000, -0.0041569500000000 ] - [ -0.0002063600000000, -0.0003993000000000, 0.0009341300000000 ] - [ 0.0000110600000000, 0.0014906000000000, -0.0041569500000000 ] - [ 0.0002426200000000, 0.0003783600000000, 0.0009341300000000 ] - [ -0.0005556900000000, -0.0004654800000000, -0.0013120500000000 ] - [ -0.0006474200000000, 0.0000717900000000, 0.0005629000000000 ] - [ 0.0001252700000000, 0.0007139800000000, -0.0013120500000000 ] - [ -0.0003858800000000, 0.0005247900000000, 0.0005629000000000 ] - [ -0.0006352100000000, 0.0003667400000000, -0.0034366800000000 ] - [ -0.0001954500000000, 0.0001128400000000, 0.0006213100000000 ] - [ -0.0015566500000000, 0.0008987300000000, -0.0008061700000000 ] - [ -0.0012777600000000, 0.0007377100000000, 0.0026380200000000 ] - [ 0.0028117300000000, 0.0030316500000000, -0.0042935700000000 ] - [ 0.0007422100000000, 0.0015975000000000, 0.0033780700000000 ] - [ -0.0012196300000000, -0.0039508500000000, -0.0042935700000000 ] - [ -0.0010123700000000, -0.0014415200000000, 0.0033780700000000 ] - [ 0.0007268500000000, -0.0007324400000000, -0.0010324000000000 ] - [ 0.0014688700000000, 0.0009388700000000, 0.0031424900000000 ] - [ 0.0009977300000000, -0.0002632500000000, -0.0010324000000000 ] - [ -0.0000786500000000, -0.0017415200000000, 0.0031424900000000 ] - [ 0.0012002300000000, -0.0006929600000000, 0.0002584700000000 ] - [ 0.0014614100000000, -0.0008437500000000, 0.0024737900000000 ] - [ 0.0063820500000000, -0.0036846800000000, 0.0519511300000000 ] - [ -0.0017687700000000, 0.0010212000000000, -0.0036176600000000 ] - [ 0.0031423000000000, 0.0050393100000000, -0.0015634600000000 ] - [ -0.0022621300000000, 0.0012109700000000, -0.0015665000000000 ] - [ -0.0027930200000000, -0.0052409700000000, -0.0015634600000000 ] - [ -0.0021797900000000, 0.0013535800000000, -0.0015665000000000 ] - [ -0.0007163000000000, -0.0002902100000000, 0.0080574400000000 ] - [ 0.0019216900000000, 0.0011846200000000, -0.0022919200000000 ] - [ -0.0001068200000000, 0.0007654400000000, 0.0080574400000000 ] - [ -0.0000650700000000, -0.0022565400000000, -0.0022919200000000 ] - [ 0.0009532500000000, -0.0005503600000000, -0.0015843500000000 ] - [ 0.0023453700000000, -0.0013541000000000, -0.0015909300000000 ] - [ -0.0077528600000000, 0.0044761100000000, -0.0127889500000000 ] - [ 0.0020734800000000, -0.0011971300000000, -0.0097759200000000 ] - [ 0.0007426500000000, -0.0004287700000000, 0.0032761000000000 ] - [ -0.0000746200000000, 0.0000430800000000, -0.0078969800000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0088254200000000, 0.0000002800000000, 0.0008440100000000 ] - [ 0.0014492900000000, 0.0000017700000000, 0.0009116700000000 ] - [ -0.0001596800000000, -0.0000004300000000, 0.0009059200000000 ] - [ -0.0018978400000000, -0.0000069700000000, 0.0009157500000000 ] - [ 0.0008306000000000, 0.0007575200000000, -0.0006821100000000 ] - [ 0.0003342000000000, -0.0001295700000000, -0.0006499100000000 ] - [ -0.0009250100000000, -0.0004241900000000, -0.0007726300000000 ] - [ -0.0017272300000000, -0.0004265700000000, -0.0007651100000000 ] - [ 0.0004592000000000, 0.0007996300000000, -0.0008166000000000 ] - [ 0.0004472300000000, 0.0012548900000000, -0.0009312000000000 ] - [ -0.0001322200000000, -0.0012914400000000, -0.0008428000000000 ] - [ -0.0004019200000000, -0.0002959800000000, -0.0008865700000000 ] - [ 0.0021241100000000, 0.0004279500000000, -0.0007737800000000 ] - [ 0.0001102100000000, 0.0004249400000000, -0.0007682000000000 ] - [ -0.0002733800000000, -0.0003759400000000, -0.0007233500000000 ] - [ -0.0002913100000000, -0.0008297300000000, -0.0006044600000000 ] - [ -0.0040178600000000, 0.0028538400000000, 0.0032379300000000 ] - [ -0.0015459800000000, 0.0008779700000000, 0.0006738500000000 ] - [ 0.0003196300000000, 0.0015466400000000, 0.0012054500000000 ] - [ 0.0016873300000000, 0.0015853100000000, 0.0012339900000000 ] - [ -0.0011797100000000, -0.0008662800000000, 0.0009059500000000 ] - [ 0.0072240300000000, 0.0032143300000000, -0.0051285500000000 ] - [ -0.0013369400000000, -0.0013255800000000, -0.0008569100000000 ] - [ 0.0011370900000000, 0.0006703200000000, 0.0017307900000000 ] - [ 0.0009420600000000, -0.0015583500000000, 0.0012028600000000 ] - [ -0.0000242800000000, -0.0015484600000000, 0.0012018100000000 ] - [ 0.0014964200000000, -0.0006804700000000, 0.0015031800000000 ] - [ 0.0097118100000000, -0.0046166600000000, 0.0072638000000000 ] - [ -0.0014163600000000, -0.0008448300000000, 0.0084328800000000 ] - [ -0.0017768600000000, -0.0008950700000000, -0.0013771000000000 ] - [ 0.0088790100000000, 0.0019997900000000, 0.0006996700000000 ] - [ 0.0003632900000000, 0.0019938800000000, 0.0007101200000000 ] - [ -0.0024371100000000, -0.0065311200000000, -0.0000303000000000 ] - [ -0.0017268600000000, -0.0012068200000000, 0.0007860500000000 ] - [ 0.0020855000000000, 0.0028401500000000, -0.0069684800000000 ] - [ 0.0016806600000000, 0.0028844400000000, 0.0027905300000000 ] - [ -0.0028565600000000, -0.0020199100000000, 0.0006893900000000 ] - [ -0.0033211500000000, -0.0019916200000000, 0.0007085000000000 ] - [ 0.0010152100000000, 0.0045421200000000, 0.0014438400000000 ] - [ 0.0017247300000000, -0.0007867200000000, 0.0006333400000000 ] - [ -0.0292143400000000, -0.0000287500000000, -0.0040380600000000 ] - [ -0.0002802800000000, 0.0000002700000000, -0.0043441800000000 ] - [ 0.0020481900000000, 0.0000056100000000, -0.0043299000000000 ] - [ 0.0020476900000000, -0.0000002000000000, -0.0043411200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0465577900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044619900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023848300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063136100000000 ] - [ -0.0006898200000000, 0.0003982700000000, 0.0044834500000000 ] - [ 0.0005587200000000, -0.0003225800000000, -0.0026629100000000 ] - [ 0.0000000000000000, -0.0008234500000000, -0.0018071400000000 ] - [ 0.0000000000000000, -0.0010689500000000, -0.0010965100000000 ] - [ 0.0007131300000000, 0.0004117200000000, -0.0018071400000000 ] - [ 0.0009257300000000, 0.0005344700000000, -0.0010965100000000 ] - [ 0.0006898200000000, 0.0003982700000000, 0.0044834500000000 ] - [ -0.0005587200000000, -0.0003225800000000, -0.0026629100000000 ] - [ 0.0000000000000000, -0.0007965400000000, 0.0044834500000000 ] - [ 0.0000000000000000, 0.0006451600000000, -0.0026629100000000 ] - [ -0.0007131300000000, 0.0004117200000000, -0.0018071400000000 ] - [ -0.0009257300000000, 0.0005344700000000, -0.0010965100000000 ] - [ 0.0008991100000000, -0.0005191000000000, 0.0033669300000000 ] - [ -0.0016880200000000, 0.0009745800000000, -0.0010802100000000 ] - [ 0.0000000000000000, 0.0023396300000000, -0.0016171500000000 ] - [ 0.0000000000000000, 0.0065654300000000, 0.0090618600000000 ] - [ -0.0020261800000000, -0.0011698100000000, -0.0016171500000000 ] - [ -0.0056858300000000, -0.0032827200000000, 0.0090618600000000 ] - [ -0.0008991100000000, -0.0005191000000000, 0.0033669300000000 ] - [ 0.0016880200000000, 0.0009745800000000, -0.0010802100000000 ] - [ 0.0000000000000000, 0.0010382000000000, 0.0033669300000000 ] - [ 0.0000000000000000, -0.0019491600000000, -0.0010802100000000 ] - [ 0.0020261800000000, -0.0011698100000000, -0.0016171500000000 ] - [ 0.0056858300000000, -0.0032827200000000, 0.0090618600000000 ] - [ 0.0088980500000000, -0.0051372900000000, 0.0091764900000000 ] - [ -0.0036987900000000, 0.0021355000000000, 0.0061598800000000 ] - [ 0.0000000000000000, 0.0034806700000000, -0.0068958700000000 ] - [ 0.0000000000000000, 0.0018129500000000, 0.0042807300000000 ] - [ -0.0030143500000000, -0.0017403300000000, -0.0068958700000000 ] - [ -0.0015700600000000, -0.0009064800000000, 0.0042807300000000 ] - [ -0.0088980500000000, -0.0051372900000000, 0.0091764900000000 ] - [ 0.0036987900000000, 0.0021355000000000, 0.0061598800000000 ] - [ 0.0000000000000000, 0.0102745800000000, 0.0091764900000000 ] - [ 0.0000000000000000, -0.0042710000000000, 0.0061598800000000 ] - [ 0.0030143500000000, -0.0017403300000000, -0.0068958700000000 ] - [ 0.0015700600000000, -0.0009064800000000, 0.0042807300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1081821100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010527700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015049000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014989900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0417493800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062827500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041966200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044871800000000 ] - [ 0.0014229300000000, -0.0008215300000000, -0.0060028800000000 ] - [ 0.0001735400000000, -0.0001002000000000, 0.0011190100000000 ] - [ 0.0000000000000000, -0.0000251000000000, 0.0002693500000000 ] - [ 0.0000000000000000, 0.0002218400000000, -0.0004467500000000 ] - [ 0.0000217400000000, 0.0000125500000000, 0.0002693500000000 ] - [ -0.0001921200000000, -0.0001109200000000, -0.0004467500000000 ] - [ -0.0014229300000000, -0.0008215300000000, -0.0060028800000000 ] - [ -0.0001735400000000, -0.0001002000000000, 0.0011190100000000 ] - [ 0.0000000000000000, 0.0016430600000000, -0.0060028800000000 ] - [ 0.0000000000000000, 0.0002003900000000, 0.0011190100000000 ] - [ -0.0000217400000000, 0.0000125500000000, 0.0002693500000000 ] - [ 0.0001921200000000, -0.0001109200000000, -0.0004467500000000 ] - [ -0.0035535200000000, 0.0020516300000000, -0.0009358500000000 ] - [ -0.0009870700000000, 0.0005698900000000, 0.0034782600000000 ] - [ 0.0000000000000000, 0.0007558600000000, 0.0040126000000000 ] - [ 0.0000000000000000, -0.0037972700000000, -0.0069362900000000 ] - [ -0.0006546000000000, -0.0003779300000000, 0.0040126000000000 ] - [ 0.0032885300000000, 0.0018986300000000, -0.0069362900000000 ] - [ 0.0035535200000000, 0.0020516300000000, -0.0009358500000000 ] - [ 0.0009870700000000, 0.0005698900000000, 0.0034782600000000 ] - [ 0.0000000000000000, -0.0041032600000000, -0.0009358500000000 ] - [ 0.0000000000000000, -0.0011397700000000, 0.0034782600000000 ] - [ 0.0006546000000000, -0.0003779300000000, 0.0040126000000000 ] - [ -0.0032885300000000, 0.0018986300000000, -0.0069362900000000 ] - [ -0.0122390300000000, 0.0070662100000000, -0.0076798500000000 ] - [ 0.0002483100000000, -0.0001433600000000, -0.0047497400000000 ] - [ 0.0000000000000000, 0.0004894900000000, 0.0083128800000000 ] - [ 0.0000000000000000, 0.0021882000000000, -0.0028582700000000 ] - [ -0.0004239100000000, -0.0002447500000000, 0.0083128800000000 ] - [ -0.0018950400000000, -0.0010941000000000, -0.0028582700000000 ] - [ 0.0122390300000000, 0.0070662100000000, -0.0076798500000000 ] - [ -0.0002483100000000, -0.0001433600000000, -0.0047497400000000 ] - [ 0.0000000000000000, -0.0141324200000000, -0.0076798500000000 ] - [ 0.0000000000000000, 0.0002867200000000, -0.0047497400000000 ] - [ 0.0004239100000000, -0.0002447500000000, 0.0083128800000000 ] - [ 0.0018950400000000, -0.0010941000000000, -0.0028582700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0970178700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0096998400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071551400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071531600000000 ]