# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6027a355-5b65-4646-b992-d7047a006154/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 SbHO3 / I4_1/amd (141) / materials id 626182](https://mdr.nims.go.jp/datasets/828d9ffe-70da-47a1-a831-cec5f8756926) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/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, 1 ]primitive_cell: lattice: - [ -3.774980485000000, 3.774980485000000, 4.992489675000000 ] # a - [ 3.774980485000000, -3.774980485000000, 4.992489675000000 ] # b - [ 3.774980485000000, 3.774980485000000, -4.992489675000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 3 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 121.760000 - symbol: H # 5 coordinates: [ 0.691667500000000, 0.691667500000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.308332500000000, 0.308332500000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.058332500000000, 0.558332500000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.441667500000000, 0.941667500000000, 0.500000000000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.811477410000000, 0.188522590000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.188522590000000, 0.811477410000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.188522590000000, 0.188522590000000, 0.377045180000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.811477410000000, 0.811477410000000, 0.622954820000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.789752410000000, 0.789752410000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.210247590000000, 0.210247590000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.938522590000000, 0.061477410000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.561477410000000, 0.438522590000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.561477410000000, 0.061477410000000, 0.122954820000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.938522590000000, 0.438522590000000, 0.877045180000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.960247590000000, 0.460247590000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.539752410000000, 0.039752410000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.132451015836179, 0.100150432459332 ] # a* - [ 0.132451015836179, 0.000000000000000, 0.100150432459332 ] # b* - [ 0.132451015836179, 0.132451015836179, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.549960970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.549960970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.984979350000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 8 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 4 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.691667500000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.308332500000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.558332500000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.941667500000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.191667500000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.808332500000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.058332500000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.441667500000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.688522590000000, 0.311477410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.311477410000000, 0.688522590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.688522590000000, 0.688522590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.811477410000000, 0.811477410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789752410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210247590000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.311477410000000, 0.188522590000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.688522590000000, 0.811477410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.311477410000000, 0.811477410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.188522590000000, 0.688522590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.460247590000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.039752410000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.188522590000000, 0.811477410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.811477410000000, 0.188522590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.188522590000000, 0.188522590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.311477410000000, 0.311477410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.289752410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.710247590000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.811477410000000, 0.688522590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.188522590000000, 0.311477410000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 37 coordinates: [ 0.811477410000000, 0.311477410000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.688522590000000, 0.188522590000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.960247590000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.539752410000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 7.549960970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.549960970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.984979350000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 8 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 4 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.691667500000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.308332500000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.558332500000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.941667500000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.191667500000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.808332500000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.058332500000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.441667500000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.688522590000000, 0.311477410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.311477410000000, 0.688522590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.688522590000000, 0.688522590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.811477410000000, 0.811477410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789752410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210247590000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.311477410000000, 0.188522590000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.688522590000000, 0.811477410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.311477410000000, 0.811477410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.188522590000000, 0.688522590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.460247590000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.039752410000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.188522590000000, 0.811477410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.811477410000000, 0.188522590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.188522590000000, 0.188522590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.311477410000000, 0.311477410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.289752410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.710247590000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.811477410000000, 0.688522590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.188522590000000, 0.311477410000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 37 coordinates: [ 0.811477410000000, 0.311477410000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.688522590000000, 0.188522590000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.960247590000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.539752410000000 ] mass: 15.999400 reduced_to: 28displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2822650200000000, 0.0000000000000000, -0.0563675700000000 ] - [ 0.0124349700000000, 0.0105370000000000, 0.0159031100000000 ] - [ 0.0124349700000000, -0.0105370000000000, 0.0159031100000000 ] - [ 0.1112954500000000, 0.0000000000000000, 0.0282145300000000 ] - [ 0.0028057200000000, 0.0000000000000000, 0.0029280900000000 ] - [ 0.0122956400000000, 0.0105963400000000, 0.0160169600000000 ] - [ 0.0122956400000000, -0.0105963400000000, 0.0160169600000000 ] - [ -0.0042899500000000, 0.0000000000000000, 0.0061867400000000 ] - [ -0.0003831300000000, 0.0000000000000000, -0.0002677900000000 ] - [ 0.0007499100000000, 0.0000000000000000, 0.0000681400000000 ] - [ -0.0031720500000000, 0.0000000000000000, -0.0061092300000000 ] - [ -0.0002954800000000, 0.0000000000000000, 0.0000077300000000 ] - [ -0.0030332300000000, 0.0000000000000000, -0.0062490000000000 ] - [ -0.0002954500000000, 0.0000000000000000, 0.0000346600000000 ] - [ -0.0003852000000000, 0.0000000000000000, -0.0002445200000000 ] - [ 0.0007346300000000, 0.0000000000000000, 0.0000458300000000 ] - [ -0.0144506500000000, -0.0006484300000000, -0.0014293000000000 ] - [ 0.0213851900000000, 0.0205231000000000, 0.0197673000000000 ] - [ -0.0144506500000000, 0.0006484300000000, -0.0014293000000000 ] - [ -0.0017001800000000, 0.0007173700000000, -0.0015559200000000 ] - [ 0.0000099400000000, 0.0000000000000000, -0.0010071500000000 ] - [ -0.0016220200000000, 0.0000000000000000, -0.0015008800000000 ] - [ 0.0019399700000000, 0.0019313000000000, -0.0044414100000000 ] - [ -0.0017007700000000, -0.0007138900000000, -0.0015668800000000 ] - [ 0.0019399700000000, -0.0019313000000000, -0.0044414100000000 ] - [ 0.0217237800000000, -0.0205622600000000, 0.0198447400000000 ] - [ 0.0507206900000000, 0.0000000000000000, -0.0345062200000000 ] - [ -0.0014804800000000, 0.0000000000000000, -0.0026736900000000 ] - [ 0.0019347400000000, 0.0019526200000000, -0.0044613700000000 ] - [ -0.0017001800000000, -0.0007173700000000, -0.0015559200000000 ] - [ 0.0019347400000000, -0.0019526200000000, -0.0044613700000000 ] - [ 0.0213851900000000, -0.0205231000000000, 0.0197673000000000 ] - [ 0.0550701900000000, 0.0000000000000000, -0.0367131400000000 ] - [ -0.0014496800000000, 0.0000000000000000, -0.0027186700000000 ] - [ -0.0144422900000000, -0.0006786000000000, -0.0013852500000000 ] - [ 0.0217237800000000, 0.0205622600000000, 0.0198447400000000 ] - [ -0.0144422900000000, 0.0006786000000000, -0.0013852500000000 ] - [ -0.0017007700000000, 0.0007138900000000, -0.0015668800000000 ] - [ 0.0000365800000000, 0.0000000000000000, -0.0010544700000000 ] - [ -0.0015922200000000, 0.0000000000000000, -0.0014573500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.3960861000000000, 0.0000000000000000 ] - [ 0.0222962000000000, 0.0123164900000000, 0.0251306700000000 ] - [ -0.0224445400000000, 0.0124137200000000, -0.0253552500000000 ] - [ 0.0000000000000000, -0.0296487900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0052271400000000, 0.0000000000000000 ] - [ 0.0224445400000000, 0.0124137200000000, 0.0253552500000000 ] - [ -0.0222962000000000, 0.0123164900000000, -0.0251306700000000 ] - [ 0.0000000000000000, 0.0171528400000000, 0.0000000000000000 ] - [ -0.0000037400000000, 0.0014145600000000, -0.0000073100000000 ] - [ -0.0000208800000000, 0.0042135800000000, 0.0000081100000000 ] - [ -0.0000016100000000, -0.0029557500000000, 0.0000243200000000 ] - [ 0.0000038600000000, 0.0026605400000000, -0.0000205800000000 ] - [ 0.0000016100000000, -0.0029557500000000, -0.0000243200000000 ] - [ -0.0000038600000000, 0.0026605400000000, 0.0000205800000000 ] - [ 0.0000037400000000, 0.0014145600000000, 0.0000073100000000 ] - [ 0.0000208800000000, 0.0042135800000000, -0.0000081100000000 ] - [ 0.0115638400000000, 0.0056114700000000, -0.0030253100000000 ] - [ 0.0206980300000000, 0.0870613700000000, 0.0627033300000000 ] - [ -0.0116518600000000, 0.0055971900000000, 0.0030237600000000 ] - [ 0.0007211700000000, -0.0011972400000000, 0.0009516500000000 ] - [ -0.0000120700000000, -0.0022276700000000, 0.0000472100000000 ] - [ 0.0000118300000000, -0.0155125700000000, -0.0000250800000000 ] - [ -0.0018541000000000, -0.0076247200000000, 0.0080156700000000 ] - [ -0.0007211700000000, -0.0011972400000000, -0.0009516500000000 ] - [ 0.0018654900000000, -0.0075823500000000, -0.0080139700000000 ] - [ -0.0206980300000000, 0.0870613700000000, -0.0627033300000000 ] - [ 0.0001458000000000, 0.0128868400000000, -0.0001702200000000 ] - [ 0.0000064300000000, 0.0121653800000000, 0.0000745900000000 ] - [ -0.0018654900000000, -0.0075823500000000, 0.0080139700000000 ] - [ -0.0006858600000000, -0.0012359000000000, -0.0009485100000000 ] - [ 0.0018541000000000, -0.0076247200000000, -0.0080156700000000 ] - [ -0.0191725300000000, 0.0836725000000000, -0.0588838200000000 ] - [ -0.0001458000000000, 0.0128868400000000, 0.0001702200000000 ] - [ -0.0000064300000000, 0.0121653800000000, -0.0000745900000000 ] - [ 0.0116518600000000, 0.0055971900000000, -0.0030237600000000 ] - [ 0.0191725300000000, 0.0836725000000000, 0.0588838200000000 ] - [ -0.0115638400000000, 0.0056114700000000, 0.0030253100000000 ] - [ 0.0006858600000000, -0.0012359000000000, 0.0009485100000000 ] - [ 0.0000120700000000, -0.0022276700000000, -0.0000472100000000 ] - [ -0.0000118300000000, -0.0155125700000000, 0.0000250800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0564478900000000, 0.0000000000000000, -0.4057831500000000 ] - [ 0.0251541800000000, 0.0158379300000000, 0.0289791600000000 ] - [ 0.0251541800000000, -0.0158379300000000, 0.0289791600000000 ] - [ -0.0282150800000000, 0.0000000000000000, -0.0615959200000000 ] - [ 0.0029279500000000, 0.0000000000000000, 0.0184654000000000 ] - [ 0.0253313700000000, 0.0160848600000000, 0.0290420900000000 ] - [ 0.0253313700000000, -0.0160848600000000, 0.0290420900000000 ] - [ -0.0061866200000000, 0.0000000000000000, 0.0273406100000000 ] - [ -0.0008965100000000, 0.0000000000000000, 0.0008728600000000 ] - [ 0.0015064300000000, 0.0000000000000000, -0.0032190200000000 ] - [ -0.0139193300000000, 0.0000000000000000, 0.0063202400000000 ] - [ -0.0006782100000000, 0.0000000000000000, 0.0023083200000000 ] - [ -0.0136446800000000, 0.0000000000000000, 0.0061978000000000 ] - [ -0.0006824700000000, 0.0000000000000000, 0.0023529200000000 ] - [ -0.0008943100000000, 0.0000000000000000, 0.0009013800000000 ] - [ 0.0015081500000000, 0.0000000000000000, -0.0032501700000000 ] - [ -0.0092993600000000, -0.0026868400000000, 0.0098098300000000 ] - [ 0.0211249400000000, 0.0619300200000000, 0.0684821000000000 ] - [ -0.0092993600000000, 0.0026868400000000, 0.0098098300000000 ] - [ -0.0032400000000000, 0.0021979500000000, -0.0054516200000000 ] - [ 0.0004427700000000, 0.0000000000000000, -0.0062757700000000 ] - [ -0.0046091300000000, 0.0000000000000000, -0.0048293200000000 ] - [ 0.0041528700000000, 0.0052089000000000, -0.0117049400000000 ] - [ -0.0032524400000000, -0.0021894900000000, -0.0054402200000000 ] - [ 0.0041528700000000, -0.0052089000000000, -0.0117049400000000 ] - [ 0.0200023000000000, -0.0586495400000000, 0.0662952100000000 ] - [ -0.0093647600000000, 0.0000000000000000, 0.0457717500000000 ] - [ -0.0038342100000000, 0.0000000000000000, -0.0081381700000000 ] - [ 0.0041700900000000, 0.0052072500000000, -0.0117226600000000 ] - [ -0.0032400000000000, -0.0021979500000000, -0.0054516200000000 ] - [ 0.0041700900000000, -0.0052072500000000, -0.0117226600000000 ] - [ 0.0211249400000000, -0.0619300200000000, 0.0684821000000000 ] - [ -0.0087677100000000, 0.0000000000000000, 0.0456746200000000 ] - [ -0.0038612500000000, 0.0000000000000000, -0.0082138500000000 ] - [ -0.0092640400000000, -0.0026929000000000, 0.0098030700000000 ] - [ 0.0200023000000000, 0.0586495400000000, 0.0662952100000000 ] - [ -0.0092640400000000, 0.0026929000000000, 0.0098030700000000 ] - [ -0.0032524400000000, 0.0021894900000000, -0.0054402200000000 ] - [ 0.0004497500000000, 0.0000000000000000, -0.0063390600000000 ] - [ -0.0045926800000000, 0.0000000000000000, -0.0047455100000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003856000000000, 0.0000000000000000, -0.0008971400000000 ] - [ 0.0026590100000000, -0.0000070900000000, -0.0000060800000000 ] - [ 0.0026590100000000, 0.0000070900000000, -0.0000060800000000 ] - [ -0.0003787600000000, 0.0000000000000000, 0.0008932800000000 ] - [ -0.0030974200000000, 0.0000000000000000, -0.0136637300000000 ] - [ 0.0042137600000000, -0.0000130400000000, -0.0000272000000000 ] - [ 0.0042137600000000, 0.0000130400000000, -0.0000272000000000 ] - [ -0.0031091600000000, 0.0000000000000000, 0.0138988300000000 ] - [ -0.0309843500000000, 0.0000000000000000, 0.0019464200000000 ] - [ -0.0002279900000000, 0.0000000000000000, 0.0000147200000000 ] - [ -0.0002261900000000, 0.0000000000000000, 0.0000004400000000 ] - [ 0.0000722700000000, 0.0000000000000000, -0.0000033400000000 ] - [ -0.0001385600000000, 0.0000000000000000, -0.0000125600000000 ] - [ 0.0002027500000000, 0.0000000000000000, 0.0000110300000000 ] - [ -0.0003357800000000, 0.0000000000000000, 0.0000041300000000 ] - [ 0.0001784300000000, 0.0000000000000000, -0.0000070400000000 ] - [ -0.0002976600000000, 0.0003345900000000, -0.0003453900000000 ] - [ -0.0002590200000000, 0.0003074100000000, 0.0003523500000000 ] - [ -0.0002976600000000, -0.0003345900000000, -0.0003453900000000 ] - [ 0.0002658600000000, 0.0017218200000000, -0.0020130300000000 ] - [ 0.0360696500000000, 0.0000000000000000, -0.0021009200000000 ] - [ -0.0001705800000000, 0.0000000000000000, -0.0000548000000000 ] - [ -0.0024269200000000, -0.0013734700000000, -0.0011139900000000 ] - [ -0.0024424000000000, -0.0013223300000000, 0.0011026300000000 ] - [ -0.0024269200000000, 0.0013734700000000, -0.0011139900000000 ] - [ 0.0000408800000000, -0.0001943700000000, 0.0004585800000000 ] - [ 0.0002098200000000, 0.0000000000000000, -0.0000378900000000 ] - [ -0.0003364100000000, 0.0000000000000000, 0.0000427400000000 ] - [ 0.0002578700000000, -0.0017068000000000, 0.0020286200000000 ] - [ 0.0002658600000000, -0.0017218200000000, -0.0020130300000000 ] - [ 0.0002578700000000, 0.0017068000000000, 0.0020286200000000 ] - [ -0.0002590200000000, -0.0003074100000000, 0.0003523500000000 ] - [ -0.0001322900000000, 0.0000000000000000, 0.0000526000000000 ] - [ -0.0005317900000000, 0.0000000000000000, -0.0000437500000000 ] - [ 0.0000718200000000, 0.0001593200000000, -0.0004582100000000 ] - [ 0.0000408800000000, 0.0001943700000000, 0.0004585800000000 ] - [ 0.0000718200000000, -0.0001593200000000, -0.0004582100000000 ] - [ -0.0024424000000000, 0.0013223300000000, 0.0011026300000000 ] - [ 0.0001315800000000, 0.0000000000000000, -0.0000476200000000 ] - [ -0.0009760100000000, 0.0000000000000000, 0.0000480300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000016300000000, 0.0014154400000000, -0.0000063900000000 ] - [ 0.0000000000000000, -0.0003013000000000, -0.0006846000000000 ] - [ 0.0000000000000000, -0.0002889500000000, 0.0006753600000000 ] - [ -0.0000016300000000, 0.0014154400000000, -0.0000063900000000 ] - [ 0.0000217300000000, -0.0029563200000000, 0.0000034800000000 ] - [ 0.0000000000000000, 0.0007458300000000, 0.0015029100000000 ] - [ 0.0000000000000000, 0.0007373500000000, -0.0015111100000000 ] - [ -0.0000217300000000, -0.0029563200000000, 0.0000034800000000 ] - [ 0.0000000000000000, 0.0026218900000000, 0.0023633200000000 ] - [ 0.0000000000000000, -0.0002278900000000, 0.0000157100000000 ] - [ 0.0000000000000000, 0.0012609700000000, 0.0000120300000000 ] - [ 0.0000000000000000, 0.0001786200000000, -0.0000114800000000 ] - [ 0.0000000000000000, -0.0000460600000000, -0.0000127200000000 ] - [ 0.0000000000000000, 0.0002028700000000, 0.0000136800000000 ] - [ 0.0000000000000000, 0.0001511900000000, 0.0000144400000000 ] - [ 0.0000000000000000, 0.0000724200000000, -0.0000138000000000 ] - [ 0.0002065300000000, -0.0006610700000000, 0.0005450800000000 ] - [ 0.0002194000000000, -0.0006782600000000, -0.0005422000000000 ] - [ -0.0002194000000000, -0.0006782600000000, -0.0005422000000000 ] - [ 0.0009487300000000, 0.0006583600000000, -0.0009262600000000 ] - [ 0.0000000000000000, -0.0026162700000000, -0.0023644800000000 ] - [ 0.0000000000000000, 0.0000801000000000, -0.0000340400000000 ] - [ -0.0013591200000000, 0.0003995800000000, -0.0009106100000000 ] - [ -0.0013740400000000, 0.0003996500000000, 0.0009102200000000 ] - [ 0.0013740400000000, 0.0003996500000000, 0.0009102200000000 ] - [ -0.0000559200000000, -0.0000003800000000, -0.0002524900000000 ] - [ 0.0000000000000000, -0.0008148700000000, -0.0000318300000000 ] - [ 0.0000000000000000, -0.0000357100000000, 0.0000352600000000 ] - [ -0.0009487300000000, 0.0006583600000000, -0.0009262600000000 ] - [ -0.0009410100000000, 0.0006698600000000, 0.0009381500000000 ] - [ 0.0009410100000000, 0.0006698600000000, 0.0009381500000000 ] - [ -0.0002065300000000, -0.0006610700000000, 0.0005450800000000 ] - [ 0.0000000000000000, -0.0001813100000000, 0.0000339100000000 ] - [ 0.0000000000000000, -0.0012112100000000, -0.0000341600000000 ] - [ 0.0000559200000000, -0.0000003800000000, -0.0002524900000000 ] - [ 0.0000437300000000, 0.0000162100000000, 0.0002565300000000 ] - [ -0.0000437300000000, 0.0000162100000000, 0.0002565300000000 ] - [ 0.0013591200000000, 0.0003995800000000, -0.0009106100000000 ] - [ 0.0000000000000000, 0.0003144300000000, -0.0000375300000000 ] - [ 0.0000000000000000, 0.0008317600000000, 0.0000381000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002575700000000, 0.0000000000000000, 0.0008902700000000 ] - [ 0.0000000000000000, 0.0000253000000000, 0.0023245900000000 ] - [ 0.0000000000000000, -0.0000253000000000, 0.0023245900000000 ] - [ 0.0002575700000000, 0.0000000000000000, 0.0008902700000000 ] - [ -0.0061597400000000, 0.0000000000000000, 0.0062259900000000 ] - [ 0.0000000000000000, 0.0000617700000000, -0.0032191600000000 ] - [ 0.0000000000000000, -0.0000617700000000, -0.0032191600000000 ] - [ 0.0061597400000000, 0.0000000000000000, 0.0062259900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4912745400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009502700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001916600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000668900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000598600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000663700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000961100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000681700000000 ] - [ -0.0004299500000000, 0.0001090400000000, 0.0003285500000000 ] - [ 0.0004299500000000, -0.0001090400000000, 0.0003285500000000 ] - [ -0.0004299500000000, -0.0001090400000000, 0.0003285500000000 ] - [ 0.0000931600000000, 0.0009125500000000, -0.0015297500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4797048100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009260700000000 ] - [ -0.0014951700000000, -0.0009045300000000, 0.0013881400000000 ] - [ 0.0014951700000000, 0.0009045300000000, 0.0013881400000000 ] - [ -0.0014951700000000, 0.0009045300000000, 0.0013881400000000 ] - [ -0.0000718200000000, 0.0000706600000000, -0.0005587800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003956500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004555200000000 ] - [ -0.0000931600000000, 0.0009125500000000, -0.0015297500000000 ] - [ 0.0000931600000000, -0.0009125500000000, -0.0015297500000000 ] - [ -0.0000931600000000, -0.0009125500000000, -0.0015297500000000 ] - [ 0.0004299500000000, 0.0001090400000000, 0.0003285500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002165500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007119000000000 ] - [ 0.0000718200000000, 0.0000706600000000, -0.0005587800000000 ] - [ -0.0000718200000000, -0.0000706600000000, -0.0005587800000000 ] - [ 0.0000718200000000, -0.0000706600000000, -0.0005587800000000 ] - [ 0.0014951700000000, -0.0009045300000000, 0.0013881400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001687000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009483000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002578800000000, 0.0000000000000000, -0.0008837000000000 ] - [ 0.0000000000000000, -0.0000187900000000, -0.0023341900000000 ] - [ 0.0000000000000000, 0.0000187900000000, -0.0023341900000000 ] - [ -0.0002578800000000, 0.0000000000000000, -0.0008837000000000 ] - [ 0.0062070900000000, 0.0000000000000000, -0.0062904200000000 ] - [ 0.0000000000000000, -0.0000516600000000, 0.0032443200000000 ] - [ 0.0000000000000000, 0.0000516600000000, 0.0032443200000000 ] - [ -0.0062070900000000, 0.0000000000000000, -0.0062904200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4570803200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009236900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002276900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001019600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000950300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000319600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000682000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001013500000000 ] - [ 0.0004298400000000, -0.0001057100000000, -0.0003346000000000 ] - [ -0.0004298400000000, 0.0001057100000000, -0.0003346000000000 ] - [ 0.0004298400000000, 0.0001057100000000, -0.0003346000000000 ] - [ -0.0000906600000000, -0.0009146900000000, 0.0015393900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4454377300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008735500000000 ] - [ 0.0015033400000000, 0.0009065800000000, -0.0013830400000000 ] - [ -0.0015033400000000, -0.0009065800000000, -0.0013830400000000 ] - [ 0.0015033400000000, -0.0009065800000000, -0.0013830400000000 ] - [ 0.0000658100000000, -0.0000736800000000, 0.0005587400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003377400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005145000000000 ] - [ 0.0000906600000000, -0.0009146900000000, 0.0015393900000000 ] - [ -0.0000906600000000, 0.0009146900000000, 0.0015393900000000 ] - [ 0.0000906600000000, 0.0009146900000000, 0.0015393900000000 ] - [ -0.0004298400000000, -0.0001057100000000, -0.0003346000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002780300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007787900000000 ] - [ -0.0000658100000000, -0.0000736800000000, 0.0005587400000000 ] - [ 0.0000658100000000, 0.0000736800000000, 0.0005587400000000 ] - [ -0.0000658100000000, 0.0000736800000000, 0.0005587400000000 ] - [ -0.0015033400000000, 0.0009065800000000, -0.0013830400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001302400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008973500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0144848400000000, 0.0115578000000000, -0.0092092300000000 ] - [ -0.0075789100000000, 0.0019382000000000, 0.0051815100000000 ] - [ -0.0012071600000000, -0.0007158700000000, 0.0021794500000000 ] - [ 0.0215029500000000, 0.0200088400000000, -0.0206675500000000 ] - [ 0.0019385700000000, -0.0018478800000000, 0.0041552400000000 ] - [ 0.0055324200000000, -0.0006417700000000, -0.0026432000000000 ] - [ 0.0837991500000000, 0.0197832700000000, -0.0583729700000000 ] - [ -0.0016955200000000, -0.0006907100000000, 0.0032288600000000 ] - [ -0.0002764800000000, 0.0002147300000000, -0.0004438000000000 ] - [ -0.0006670600000000, 0.0003222600000000, 0.0001142500000000 ] - [ -0.0024311300000000, -0.0013732400000000, -0.0014925500000000 ] - [ 0.0000075400000000, 0.0001777400000000, 0.0000505400000000 ] - [ 0.0002750800000000, -0.0009470100000000, -0.0001085800000000 ] - [ 0.0006659500000000, -0.0017046400000000, 0.0009221800000000 ] - [ 0.0000554300000000, 0.0000498800000000, 0.0000800300000000 ] - [ 0.0003888300000000, -0.0013486300000000, -0.0009145000000000 ] - [ -0.1318797400000000, -0.0574901400000000, 0.1067689600000000 ] - [ 0.0013377300000000, -0.0011490600000000, 0.0010057600000000 ] - [ -0.0088598500000000, 0.0057425400000000, 0.0052179200000000 ] - [ -0.0001834000000000, 0.0001508900000000, -0.0006434800000000 ] - [ 0.0004531800000000, 0.0000400900000000, -0.0004858000000000 ] - [ 0.0007213700000000, -0.0008893300000000, -0.0008804700000000 ] - [ 0.0030634800000000, 0.0013967600000000, -0.0033470800000000 ] - [ -0.0007985100000000, 0.0005626700000000, 0.0001577700000000 ] - [ 0.0007358700000000, -0.0002273400000000, -0.0010364300000000 ] - [ 0.0010994700000000, 0.0002305000000000, -0.0004906500000000 ] - [ 0.0202848200000000, 0.0066881200000000, -0.0049735100000000 ] - [ 0.0007459400000000, 0.0007465000000000, -0.0010440500000000 ] - [ 0.0007472700000000, 0.0005472300000000, -0.0010513700000000 ] - [ -0.0016916200000000, -0.0023911400000000, -0.0040527700000000 ] - [ 0.0008170100000000, -0.0001556400000000, -0.0007591300000000 ] - [ 0.0229728400000000, -0.0057926900000000, 0.0048226600000000 ] - [ -0.0041483500000000, -0.0019586700000000, 0.0045413000000000 ] - [ -0.0002767300000000, -0.0022775300000000, -0.0043107500000000 ] - [ 0.0000484700000000, 0.0013818800000000, -0.0006264600000000 ] - [ 0.0040438000000000, 0.0005654500000000, 0.0027605000000000 ] - [ 0.0087500900000000, -0.0032445900000000, -0.0164811900000000 ] - [ -0.0041334700000000, 0.0032192000000000, -0.0033196200000000 ] - [ -0.0005684200000000, 0.0001559700000000, -0.0009061200000000 ] - [ 0.0008939200000000, 0.0093653400000000, -0.0029257000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0144094200000000, -0.0116477400000000, 0.0093517700000000 ] - [ 0.0076289400000000, -0.0019471600000000, -0.0052319700000000 ] - [ 0.0012209500000000, 0.0007132700000000, -0.0022044000000000 ] - [ -0.0216008500000000, -0.0198258100000000, 0.0204368600000000 ] - [ -0.0019336800000000, 0.0018678100000000, -0.0041648800000000 ] - [ -0.0056749400000000, 0.0006867700000000, 0.0027303100000000 ] - [ -0.0869343600000000, -0.0213273000000000, 0.0622237900000000 ] - [ 0.0017015700000000, 0.0007132000000000, -0.0032609500000000 ] - [ 0.0002803800000000, -0.0002119300000000, 0.0004167100000000 ] - [ 0.0006720800000000, -0.0003212900000000, -0.0001050800000000 ] - [ 0.0024371100000000, 0.0013594800000000, 0.0015083200000000 ] - [ -0.0000084500000000, -0.0001776500000000, -0.0000905900000000 ] - [ -0.0002473000000000, 0.0009413500000000, 0.0000810400000000 ] - [ -0.0006620800000000, 0.0017210100000000, -0.0009063000000000 ] - [ -0.0000563400000000, -0.0000500600000000, -0.0000616400000000 ] - [ -0.0004104300000000, 0.0013467500000000, 0.0008973100000000 ] - [ 0.1353162200000000, 0.0590764500000000, -0.1104132500000000 ] - [ -0.0012637600000000, 0.0011345200000000, -0.0010019900000000 ] - [ 0.0088611900000000, -0.0059515500000000, -0.0052739400000000 ] - [ 0.0002083100000000, -0.0001263300000000, 0.0006462200000000 ] - [ -0.0004553900000000, -0.0000450300000000, 0.0006035000000000 ] - [ -0.0007274800000000, 0.0008842900000000, 0.0008087600000000 ] - [ -0.0030246100000000, -0.0014309700000000, 0.0033401500000000 ] - [ 0.0007662400000000, -0.0005425700000000, -0.0001809800000000 ] - [ -0.0007063400000000, 0.0002566900000000, 0.0010395400000000 ] - [ -0.0011259600000000, -0.0002561200000000, 0.0004824300000000 ] - [ -0.0200352700000000, -0.0065305400000000, 0.0048055300000000 ] - [ -0.0007512000000000, -0.0007362200000000, 0.0011817100000000 ] - [ -0.0007838400000000, -0.0005202900000000, 0.0010598800000000 ] - [ 0.0017225300000000, 0.0023689800000000, 0.0040693700000000 ] - [ -0.0008559200000000, 0.0001216000000000, 0.0007675600000000 ] - [ -0.0234328900000000, 0.0058910300000000, -0.0049189600000000 ] - [ 0.0042329200000000, 0.0019480200000000, -0.0043951500000000 ] - [ 0.0002858100000000, 0.0023620500000000, 0.0042452100000000 ] - [ -0.0000350400000000, -0.0014465600000000, 0.0006626400000000 ] - [ -0.0040930700000000, -0.0005411700000000, -0.0027897400000000 ] - [ -0.0087884700000000, 0.0032570100000000, 0.0164300900000000 ] - [ 0.0041926100000000, -0.0032808500000000, 0.0033777500000000 ] - [ 0.0005711500000000, -0.0001587800000000, 0.0008054900000000 ] - [ -0.0008997500000000, -0.0095743500000000, 0.0030278800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014001300000000, -0.0029930300000000, 0.0097346500000000 ] - [ 0.0080025800000000, -0.0044478200000000, -0.0117246500000000 ] - [ 0.0009449200000000, 0.0015539300000000, -0.0054527100000000 ] - [ -0.0191827500000000, -0.0590421800000000, 0.0662808200000000 ] - [ -0.0044537000000000, 0.0080256800000000, -0.0117081300000000 ] - [ -0.0030505100000000, -0.0014139600000000, 0.0098742300000000 ] - [ -0.0625328000000000, -0.0204461900000000, 0.0685000600000000 ] - [ 0.0015634600000000, 0.0009548400000000, -0.0054378000000000 ] - [ -0.0003475300000000, 0.0005421900000000, 0.0003253700000000 ] - [ 0.0005459600000000, -0.0003512500000000, 0.0003283000000000 ] - [ -0.0010931900000000, -0.0008994000000000, 0.0014019600000000 ] - [ -0.0002549400000000, -0.0004564500000000, -0.0005740900000000 ] - [ 0.0020093800000000, -0.0009297700000000, -0.0015417500000000 ] - [ -0.0009340400000000, 0.0020311000000000, -0.0015249500000000 ] - [ -0.0004594200000000, -0.0002549900000000, -0.0005507700000000 ] - [ -0.0009223700000000, -0.0011227300000000, 0.0013693200000000 ] - [ 0.1095881700000000, 0.1075980800000000, -0.1754878200000000 ] - [ -0.0009784100000000, -0.0010297700000000, -0.0030300600000000 ] - [ 0.0052283000000000, -0.0049360200000000, -0.0101935600000000 ] - [ 0.0006616200000000, -0.0007476900000000, 0.0019207100000000 ] - [ 0.0011542600000000, -0.0006561500000000, 0.0019171700000000 ] - [ -0.0006508900000000, 0.0011323000000000, 0.0018328300000000 ] - [ -0.0033122800000000, -0.0006541600000000, 0.0020380500000000 ] - [ -0.0001929200000000, -0.0027710900000000, -0.0017044400000000 ] - [ -0.0010196800000000, 0.0005044100000000, 0.0006712400000000 ] - [ 0.0004680100000000, -0.0010562300000000, 0.0006870600000000 ] - [ -0.0083804700000000, -0.0018408000000000, -0.0016106000000000 ] - [ -0.0007078700000000, -0.0009624700000000, 0.0028382500000000 ] - [ -0.0010725200000000, -0.0010387300000000, 0.0021344100000000 ] - [ 0.0040778900000000, 0.0040447900000000, 0.0083639200000000 ] - [ -0.0007803000000000, 0.0006261900000000, 0.0019235000000000 ] - [ -0.0048066200000000, 0.0052621900000000, -0.0102444500000000 ] - [ 0.0057194700000000, -0.0041665700000000, 0.0052147400000000 ] - [ -0.0042561400000000, 0.0058660600000000, 0.0051972700000000 ] - [ -0.0006343500000000, -0.0033760300000000, 0.0020768600000000 ] - [ -0.0027793700000000, -0.0001477000000000, -0.0016659300000000 ] - [ -0.0163258400000000, 0.0033244800000000, 0.0231242700000000 ] - [ 0.0033790600000000, -0.0165829200000000, 0.0235605700000000 ] - [ -0.0009866600000000, -0.0007157500000000, 0.0027318000000000 ] - [ -0.0018273800000000, -0.0084263600000000, -0.0015956400000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000404400000000, 0.0000000000000000, 0.0004618800000000 ] - [ 0.0121659000000000, 0.0000018900000000, 0.0000120800000000 ] - [ 0.0121659000000000, -0.0000018900000000, 0.0000120800000000 ] - [ 0.0000172400000000, 0.0000000000000000, -0.0004284300000000 ] - [ 0.0507796300000000, 0.0000000000000000, -0.0080395900000000 ] - [ -0.0155126700000000, -0.0000149500000000, 0.0000281900000000 ] - [ -0.0155126700000000, 0.0000149500000000, 0.0000281900000000 ] - [ 0.0550006400000000, 0.0000000000000000, 0.0101372500000000 ] - [ 0.0360672300000000, 0.0000000000000000, 0.0022453500000000 ] - [ 0.0000809900000000, 0.0000000000000000, 0.0000115900000000 ] - [ 0.0002106500000000, 0.0000000000000000, 0.0000126100000000 ] - [ 0.0008326300000000, 0.0000000000000000, -0.0000125100000000 ] - [ -0.0001312200000000, 0.0000000000000000, -0.0000118500000000 ] - [ -0.0012105800000000, 0.0000000000000000, 0.0000095500000000 ] - [ 0.0001321200000000, 0.0000000000000000, 0.0000149900000000 ] - [ -0.0000350200000000, 0.0000000000000000, -0.0000115100000000 ] - [ 0.0004567200000000, -0.0008755300000000, 0.0011304600000000 ] - [ 0.0004530600000000, -0.0008994000000000, -0.0011570000000000 ] - [ 0.0004567200000000, 0.0008755300000000, 0.0011304600000000 ] - [ -0.0041740200000000, 0.0023096600000000, -0.0057776500000000 ] - [ -0.2114623000000000, 0.0000000000000000, -0.0042200900000000 ] - [ -0.0013060400000000, 0.0000000000000000, -0.0000314200000000 ] - [ 0.0202852400000000, 0.0095544800000000, -0.0084504600000000 ] - [ 0.0200371000000000, 0.0093869400000000, 0.0083605000000000 ] - [ 0.0202852400000000, -0.0095544800000000, -0.0084504600000000 ] - [ -0.0005783500000000, -0.0007437900000000, 0.0009679000000000 ] - [ -0.0018087100000000, 0.0000000000000000, -0.0000359600000000 ] - [ -0.0016097800000000, 0.0000000000000000, 0.0000314400000000 ] - [ -0.0042048800000000, -0.0023314400000000, 0.0058102000000000 ] - [ -0.0041740200000000, -0.0023096600000000, -0.0057776500000000 ] - [ -0.0042048800000000, 0.0023314400000000, 0.0058102000000000 ] - [ 0.0004530600000000, 0.0008994000000000, -0.0011570000000000 ] - [ 0.0014847500000000, 0.0000000000000000, 0.0000263400000000 ] - [ 0.0032651800000000, 0.0000000000000000, -0.0000414000000000 ] - [ -0.0005594000000000, 0.0007386800000000, -0.0009820800000000 ] - [ -0.0005783500000000, 0.0007437900000000, 0.0009679000000000 ] - [ -0.0005594000000000, -0.0007386800000000, -0.0009820800000000 ] - [ 0.0200371000000000, -0.0093869400000000, 0.0083605000000000 ] - [ 0.0111727100000000, 0.0000000000000000, -0.0000253800000000 ] - [ 0.0017420300000000, 0.0000000000000000, 0.0000228700000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000029700000000, -0.0022258800000000, 0.0000029600000000 ] - [ 0.0000000000000000, -0.0014661100000000, -0.0038460400000000 ] - [ 0.0000000000000000, -0.0014691400000000, 0.0038478000000000 ] - [ 0.0000029700000000, -0.0022258800000000, 0.0000029600000000 ] - [ 0.0001201600000000, 0.0128827000000000, 0.0000051800000000 ] - [ 0.0000000000000000, -0.0016106900000000, -0.0046215300000000 ] - [ 0.0000000000000000, -0.0016052700000000, 0.0045797700000000 ] - [ -0.0001201600000000, 0.0128827000000000, 0.0000051800000000 ] - [ 0.0000000000000000, -0.0026150200000000, 0.0022206600000000 ] - [ 0.0000000000000000, -0.0001713900000000, 0.0000139600000000 ] - [ 0.0000000000000000, -0.0008159500000000, 0.0000161800000000 ] - [ 0.0000000000000000, -0.0009763500000000, -0.0000144100000000 ] - [ 0.0000000000000000, -0.0001819300000000, -0.0000119000000000 ] - [ 0.0000000000000000, -0.0005326300000000, 0.0000138300000000 ] - [ 0.0000000000000000, 0.0003135000000000, 0.0000151500000000 ] - [ 0.0000000000000000, -0.0003368000000000, -0.0000129100000000 ] - [ 0.0000333900000000, 0.0007305700000000, -0.0006536300000000 ] - [ 0.0000506600000000, 0.0007167900000000, 0.0006545300000000 ] - [ -0.0000506600000000, 0.0007167900000000, 0.0006545300000000 ] - [ 0.0019498400000000, -0.0002974200000000, -0.0041850200000000 ] - [ 0.0000000000000000, -0.0203052600000000, -0.0022569000000000 ] - [ 0.0000000000000000, -0.0013077000000000, -0.0000341800000000 ] - [ 0.0066428000000000, 0.0008984000000000, -0.0018404300000000 ] - [ 0.0065740000000000, 0.0008936600000000, 0.0018276200000000 ] - [ -0.0065740000000000, 0.0008936600000000, 0.0018276200000000 ] - [ -0.0001630600000000, 0.0007416100000000, -0.0007117100000000 ] - [ 0.0000000000000000, 0.0006760100000000, -0.0000383000000000 ] - [ 0.0000000000000000, 0.0017406600000000, 0.0000365400000000 ] - [ -0.0019498400000000, -0.0002974200000000, -0.0041850200000000 ] - [ -0.0019572500000000, -0.0002657200000000, 0.0042389500000000 ] - [ 0.0019572500000000, -0.0002657200000000, 0.0042389500000000 ] - [ -0.0000333900000000, 0.0007305700000000, -0.0006536300000000 ] - [ 0.0000000000000000, 0.0003664000000000, 0.0000319700000000 ] - [ 0.0000000000000000, 0.0032632700000000, -0.0000298800000000 ] - [ 0.0001630600000000, 0.0007416100000000, -0.0007117100000000 ] - [ 0.0001508700000000, 0.0007535100000000, 0.0007106700000000 ] - [ -0.0001508700000000, 0.0007535100000000, 0.0007106700000000 ] - [ -0.0066428000000000, 0.0008984000000000, -0.0018404300000000 ] - [ 0.0000000000000000, -0.0010111200000000, -0.0000440000000000 ] - [ 0.0000000000000000, -0.0016109300000000, 0.0000359300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010322600000000, 0.0000000000000000, -0.0062946500000000 ] - [ 0.0000000000000000, -0.0026861500000000, -0.0081605100000000 ] - [ 0.0000000000000000, 0.0026861500000000, -0.0081605100000000 ] - [ 0.0010322600000000, 0.0000000000000000, -0.0062946500000000 ] - [ -0.0359800000000000, 0.0000000000000000, 0.0456276400000000 ] - [ 0.0000000000000000, -0.0014786900000000, -0.0048091600000000 ] - [ 0.0000000000000000, 0.0014786900000000, -0.0048091600000000 ] - [ 0.0359800000000000, 0.0000000000000000, 0.0456276400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4453041800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008773200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003506700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009095500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002625900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007644200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001379300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005000700000000 ] - [ -0.0005462300000000, -0.0008451000000000, 0.0018695900000000 ] - [ 0.0005462300000000, 0.0008451000000000, 0.0018695900000000 ] - [ -0.0005462300000000, 0.0008451000000000, 0.0018695900000000 ] - [ -0.0045037100000000, -0.0043105900000000, 0.0052390300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.5376169800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020314500000000 ] - [ -0.0049032600000000, -0.0029742000000000, -0.0015790200000000 ] - [ 0.0049032600000000, 0.0029742000000000, -0.0015790200000000 ] - [ -0.0049032600000000, 0.0029742000000000, -0.0015790200000000 ] - [ 0.0008542900000000, -0.0011113000000000, 0.0027728400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021226400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009555800000000 ] - [ 0.0045037100000000, -0.0043105900000000, 0.0052390300000000 ] - [ -0.0045037100000000, 0.0043105900000000, 0.0052390300000000 ] - [ 0.0045037100000000, 0.0043105900000000, 0.0052390300000000 ] - [ 0.0005462300000000, -0.0008451000000000, 0.0018695900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016755400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009442600000000 ] - [ -0.0008542900000000, -0.0011113000000000, 0.0027728400000000 ] - [ 0.0008542900000000, 0.0011113000000000, 0.0027728400000000 ] - [ -0.0008542900000000, 0.0011113000000000, 0.0027728400000000 ] - [ 0.0049032600000000, -0.0029742000000000, -0.0015790200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018642300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009658000000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0010315900000000, 0.0000000000000000, 0.0063190900000000 ] - [ 0.0000000000000000, 0.0027016000000000, 0.0081899700000000 ] - [ 0.0000000000000000, -0.0027016000000000, 0.0081899700000000 ] - [ -0.0010315900000000, 0.0000000000000000, 0.0063190900000000 ] - [ 0.0351942000000000, 0.0000000000000000, -0.0458252500000000 ] - [ 0.0000000000000000, 0.0014792000000000, 0.0047693100000000 ] - [ 0.0000000000000000, -0.0014792000000000, 0.0047693100000000 ] - [ -0.0351942000000000, 0.0000000000000000, -0.0458252500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4798709400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009362100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003896900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009509300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002134800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007130000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001656100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004613900000000 ] - [ 0.0005308900000000, 0.0008562400000000, -0.0018677100000000 ] - [ -0.0005308900000000, -0.0008562400000000, -0.0018677100000000 ] - [ 0.0005308900000000, -0.0008562400000000, -0.0018677100000000 ] - [ 0.0044372200000000, 0.0042509900000000, -0.0051700300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.5720983900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021241100000000 ] - [ 0.0048892300000000, 0.0029715200000000, 0.0016264100000000 ] - [ -0.0048892300000000, -0.0029715200000000, 0.0016264100000000 ] - [ 0.0048892300000000, -0.0029715200000000, 0.0016264100000000 ] - [ -0.0008677700000000, 0.0011025800000000, -0.0027797300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021960300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008831900000000 ] - [ -0.0044372200000000, 0.0042509900000000, -0.0051700300000000 ] - [ 0.0044372200000000, -0.0042509900000000, -0.0051700300000000 ] - [ -0.0044372200000000, -0.0042509900000000, -0.0051700300000000 ] - [ -0.0005308900000000, 0.0008562400000000, -0.0018677100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015937600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010202000000000 ] - [ 0.0008677700000000, 0.0011025800000000, -0.0027797300000000 ] - [ -0.0008677700000000, -0.0011025800000000, -0.0027797300000000 ] - [ 0.0008677700000000, -0.0011025800000000, -0.0027797300000000 ] - [ -0.0048892300000000, 0.0029715200000000, 0.0016264100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018299800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008846400000000 ]