# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d52e145-af46-42c7-83b3-ea86f423c026/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 NdRhO3 / Pnma (62) / materials id 4582](https://mdr.nims.go.jp/datasets/a6561139-32fa-461b-90f7-8eb4e89bf5cb) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.829082930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.726196470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.289363340000000 ] # c points: - symbol: O # 1 coordinates: [ 0.195622920000000, 0.447500840000000, 0.817993790000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.304377080000000, 0.552499160000000, 0.317993790000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.695622920000000, 0.052499160000000, 0.682006210000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.804377080000000, 0.947500840000000, 0.182006210000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.804377080000000, 0.552499160000000, 0.182006210000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.695622920000000, 0.447500840000000, 0.682006210000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.304377080000000, 0.947500840000000, 0.317993790000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.195622920000000, 0.052499160000000, 0.817993790000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.033787750000000, 0.250000000000000, 0.389067110000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.466212250000000, 0.750000000000000, 0.889067110000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.533787750000000, 0.250000000000000, 0.110932890000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.966212250000000, 0.750000000000000, 0.610932890000000 ] mass: 15.999400 - symbol: Rh # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 - symbol: Rh # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Rh # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Rh # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 - symbol: Nd # 17 coordinates: [ 0.579936730000000, 0.750000000000000, 0.471934500000000 ] mass: 144.242000 - symbol: Nd # 18 coordinates: [ 0.920063270000000, 0.250000000000000, 0.971934500000000 ] mass: 144.242000 - symbol: Nd # 19 coordinates: [ 0.079936730000000, 0.750000000000000, 0.028065500000000 ] mass: 144.242000 - symbol: Nd # 20 coordinates: [ 0.420063270000000, 0.250000000000000, 0.528065500000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.171553572321538, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129429791732956, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.189058670338952 ] # c*unit_cell: lattice: - [ 5.829082930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.726196470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.289363340000000 ] # c points: - symbol: O # 1 coordinates: [ 0.195622920000000, 0.447500840000000, 0.817993790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.304377080000000, 0.552499160000000, 0.317993790000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.695622920000000, 0.052499160000000, 0.682006210000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.804377080000000, 0.947500840000000, 0.182006210000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.804377080000000, 0.552499160000000, 0.182006210000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.695622920000000, 0.447500840000000, 0.682006210000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.304377080000000, 0.947500840000000, 0.317993790000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.195622920000000, 0.052499160000000, 0.817993790000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.033787750000000, 0.250000000000000, 0.389067110000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.466212250000000, 0.750000000000000, 0.889067110000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.533787750000000, 0.250000000000000, 0.110932890000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.966212250000000, 0.750000000000000, 0.610932890000000 ] mass: 15.999400 reduced_to: 12 - symbol: Rh # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 13 - symbol: Rh # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 14 - symbol: Rh # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 15 - symbol: Rh # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 16 - symbol: Nd # 17 coordinates: [ 0.579936730000000, 0.750000000000000, 0.471934500000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.920063270000000, 0.250000000000000, 0.971934500000000 ] mass: 144.242000 reduced_to: 18 - symbol: Nd # 19 coordinates: [ 0.079936730000000, 0.750000000000000, 0.028065500000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.420063270000000, 0.250000000000000, 0.528065500000000 ] mass: 144.242000 reduced_to: 20supercell: lattice: - [ 11.658165860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.726196470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.578726680000001 ] # c points: - symbol: O # 1 coordinates: [ 0.097811460000000, 0.447500840000000, 0.408996895000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.597811460000000, 0.447500840000000, 0.408996895000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.097811460000000, 0.447500840000000, 0.908996895000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.597811460000000, 0.447500840000000, 0.908996895000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.152188540000000, 0.552499160000000, 0.158996895000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.652188540000000, 0.552499160000000, 0.158996895000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.152188540000000, 0.552499160000000, 0.658996895000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.652188540000000, 0.552499160000000, 0.658996895000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.347811460000000, 0.052499160000000, 0.341003105000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.847811460000000, 0.052499160000000, 0.341003105000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.347811460000000, 0.052499160000000, 0.841003105000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.847811460000000, 0.052499160000000, 0.841003105000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.402188540000000, 0.947500840000000, 0.091003105000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.902188540000000, 0.947500840000000, 0.091003105000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.402188540000000, 0.947500840000000, 0.591003105000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.902188540000000, 0.947500840000000, 0.591003105000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.402188540000000, 0.552499160000000, 0.091003105000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.902188540000000, 0.552499160000000, 0.091003105000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.402188540000000, 0.552499160000000, 0.591003105000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.902188540000000, 0.552499160000000, 0.591003105000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.347811460000000, 0.447500840000000, 0.341003105000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.847811460000000, 0.447500840000000, 0.341003105000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.347811460000000, 0.447500840000000, 0.841003105000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.847811460000000, 0.447500840000000, 0.841003105000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.152188540000000, 0.947500840000000, 0.158996895000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.652188540000000, 0.947500840000000, 0.158996895000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.152188540000000, 0.947500840000000, 0.658996895000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.652188540000000, 0.947500840000000, 0.658996895000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.097811460000000, 0.052499160000000, 0.408996895000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.597811460000000, 0.052499160000000, 0.408996895000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.097811460000000, 0.052499160000000, 0.908996895000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.597811460000000, 0.052499160000000, 0.908996895000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.016893875000000, 0.250000000000000, 0.194533555000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.516893875000000, 0.250000000000000, 0.194533555000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.016893875000000, 0.250000000000000, 0.694533555000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.516893875000000, 0.250000000000000, 0.694533555000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.233106125000000, 0.750000000000000, 0.444533555000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.733106125000000, 0.750000000000000, 0.444533555000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.233106125000000, 0.750000000000000, 0.944533555000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.733106125000000, 0.750000000000000, 0.944533555000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.266893875000000, 0.250000000000000, 0.055466445000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.766893875000000, 0.250000000000000, 0.055466445000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.266893875000000, 0.250000000000000, 0.555466445000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.766893875000000, 0.250000000000000, 0.555466445000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.483106125000000, 0.750000000000000, 0.305466445000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.983106125000000, 0.750000000000000, 0.305466445000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.483106125000000, 0.750000000000000, 0.805466445000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.983106125000000, 0.750000000000000, 0.805466445000000 ] mass: 15.999400 reduced_to: 45 - symbol: Rh # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 54 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 59 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 60 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Nd # 65 coordinates: [ 0.289968365000000, 0.750000000000000, 0.235967250000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 66 coordinates: [ 0.789968365000000, 0.750000000000000, 0.235967250000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 67 coordinates: [ 0.289968365000000, 0.750000000000000, 0.735967250000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 68 coordinates: [ 0.789968365000000, 0.750000000000000, 0.735967250000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 69 coordinates: [ 0.460031635000000, 0.250000000000000, 0.485967250000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 70 coordinates: [ 0.960031635000000, 0.250000000000000, 0.485967250000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 71 coordinates: [ 0.460031635000000, 0.250000000000000, 0.985967250000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 72 coordinates: [ 0.960031635000000, 0.250000000000000, 0.985967250000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 73 coordinates: [ 0.039968365000000, 0.750000000000000, 0.014032750000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 74 coordinates: [ 0.539968365000000, 0.750000000000000, 0.014032750000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 75 coordinates: [ 0.039968365000000, 0.750000000000000, 0.514032750000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 76 coordinates: [ 0.539968365000000, 0.750000000000000, 0.514032750000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 77 coordinates: [ 0.210031635000000, 0.250000000000000, 0.264032750000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 78 coordinates: [ 0.710031635000000, 0.250000000000000, 0.264032750000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 79 coordinates: [ 0.210031635000000, 0.250000000000000, 0.764032750000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 80 coordinates: [ 0.710031635000000, 0.250000000000000, 0.764032750000000 ] mass: 144.242000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.338508030000000, -0.005579340000000, -0.747292570000000 ] - [ 0.048355700000000, -1.442683890000000, -0.246217180000000 ] - [ -0.895114650000000, -0.358347920000000, -1.954213240000000 ]- # 2 (O) - [ -2.338508030000000, -0.005579340000000, 0.747292570000000 ] - [ 0.048355700000000, -1.442683890000000, 0.246217180000000 ] - [ 0.895114650000000, 0.358347920000000, -1.954213240000000 ]- # 3 (O) - [ -2.338508030000000, 0.005579340000000, 0.747292570000000 ] - [ -0.048355700000000, -1.442683890000000, -0.246217180000000 ] - [ 0.895114650000000, -0.358347920000000, -1.954213240000000 ]- # 4 (O) - [ -2.338508030000000, 0.005579340000000, -0.747292570000000 ] - [ -0.048355700000000, -1.442683890000000, 0.246217180000000 ] - [ -0.895114650000000, 0.358347920000000, -1.954213240000000 ]- # 5 (O) - [ -2.338508030000000, -0.005579340000000, -0.747292570000000 ] - [ 0.048355700000000, -1.442683890000000, -0.246217180000000 ] - [ -0.895114650000000, -0.358347920000000, -1.954213240000000 ]- # 6 (O) - [ -2.338508030000000, -0.005579340000000, 0.747292570000000 ] - [ 0.048355700000000, -1.442683890000000, 0.246217180000000 ] - [ 0.895114650000000, 0.358347920000000, -1.954213240000000 ]- # 7 (O) - [ -2.338508030000000, 0.005579340000000, 0.747292570000000 ] - [ -0.048355700000000, -1.442683890000000, -0.246217180000000 ] - [ 0.895114650000000, -0.358347920000000, -1.954213240000000 ]- # 8 (O) - [ -2.338508030000000, 0.005579340000000, -0.747292570000000 ] - [ -0.048355700000000, -1.442683890000000, 0.246217180000000 ] - [ -0.895114650000000, 0.358347920000000, -1.954213240000000 ]- # 9 (O) - [ -1.239563610000000, 0.000000000000000, -0.598893350000000 ] - [ 0.000000000000000, -2.994430670000000, 0.000000000000000 ] - [ -0.753196170000000, 0.000000000000000, -1.398525360000000 ]- # 10 (O) - [ -1.239563610000000, 0.000000000000000, 0.598893350000000 ] - [ 0.000000000000000, -2.994430670000000, 0.000000000000000 ] - [ 0.753196170000000, 0.000000000000000, -1.398525360000000 ]- # 11 (O) - [ -1.239563610000000, 0.000000000000000, 0.598893350000000 ] - [ 0.000000000000000, -2.994430670000000, 0.000000000000000 ] - [ 0.753196170000000, 0.000000000000000, -1.398525360000000 ]- # 12 (O) - [ -1.239563610000000, 0.000000000000000, -0.598893350000000 ] - [ 0.000000000000000, -2.994430670000000, 0.000000000000000 ] - [ -0.753196170000000, 0.000000000000000, -1.398525360000000 ]- # 13 (Rh) - [ 1.646087770000000, -0.257829740000000, 1.084179450000000 ] - [ -0.713438370000000, 1.722615780000000, 0.995427640000000 ] - [ -0.360612870000000, -0.893308890000000, 0.836051130000000 ]- # 14 (Rh) - [ 1.646087770000000, -0.257829740000000, -1.084179450000000 ] - [ -0.713438370000000, 1.722615780000000, -0.995427640000000 ] - [ 0.360612870000000, 0.893308890000000, 0.836051130000000 ]- # 15 (Rh) - [ 1.646087770000000, 0.257829740000000, -1.084179450000000 ] - [ 0.713438370000000, 1.722615780000000, 0.995427640000000 ] - [ 0.360612870000000, -0.893308890000000, 0.836051130000000 ]- # 16 (Rh) - [ 1.646087770000000, 0.257829740000000, 1.084179450000000 ] - [ 0.713438370000000, 1.722615780000000, -0.995427640000000 ] - [ -0.360612870000000, 0.893308890000000, 0.836051130000000 ]- # 17 (Nd) - [ 4.270491900000000, 0.000000000000000, 0.010070350000000 ] - [ 0.000000000000000, 4.157182680000000, 0.000000000000000 ] - [ 0.326639970000000, 0.000000000000000, 4.470900700000000 ]- # 18 (Nd) - [ 4.270491900000000, 0.000000000000000, -0.010070350000000 ] - [ 0.000000000000000, 4.157182680000000, 0.000000000000000 ] - [ -0.326639970000000, 0.000000000000000, 4.470900700000000 ]- # 19 (Nd) - [ 4.270491900000000, 0.000000000000000, -0.010070350000000 ] - [ 0.000000000000000, 4.157182680000000, 0.000000000000000 ] - [ -0.326639970000000, 0.000000000000000, 4.470900700000000 ]- # 20 (Nd) - [ 4.270491900000000, 0.000000000000000, 0.010070350000000 ] - [ 0.000000000000000, 4.157182680000000, 0.000000000000000 ] - [ 0.326639970000000, 0.000000000000000, 4.470900700000000 ]dielectric_constant: - [ 14.121834339999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.733941260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.679030650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1350192000000000, -0.0354163100000000, -0.0302657200000000 ] - [ 0.0014697300000000, 0.0011053300000000, 0.0011883700000000 ] - [ 0.0001073900000000, 0.0013140700000000, 0.0010607900000000 ] - [ 0.0007250700000000, 0.0006263600000000, 0.0017572700000000 ] - [ -0.0024483500000000, -0.0000548400000000, -0.0046351500000000 ] - [ -0.0000932600000000, -0.0010407100000000, 0.0014008200000000 ] - [ -0.0024915800000000, -0.0023302200000000, 0.0001218900000000 ] - [ -0.0000900700000000, -0.0010181700000000, 0.0014361900000000 ] - [ 0.0016163400000000, -0.0023224200000000, -0.0001253400000000 ] - [ 0.0016158900000000, -0.0001778000000000, 0.0000241300000000 ] - [ 0.0006997300000000, -0.0012554100000000, -0.0013026000000000 ] - [ 0.0007018000000000, -0.0011923800000000, -0.0013364600000000 ] - [ -0.0006862000000000, 0.0012700600000000, -0.0012657200000000 ] - [ -0.0006781600000000, 0.0006925500000000, -0.0011859100000000 ] - [ -0.0008011700000000, 0.0015769700000000, -0.0012744300000000 ] - [ 0.0010057400000000, 0.0038693200000000, -0.0030252500000000 ] - [ -0.0005841900000000, -0.0012238500000000, -0.0011915500000000 ] - [ -0.0022216700000000, -0.0056789700000000, 0.0053855400000000 ] - [ 0.0062751300000000, -0.0007856900000000, 0.0063056500000000 ] - [ 0.0035135000000000, -0.0032823500000000, -0.0060564700000000 ] - [ 0.0028878300000000, 0.0024593200000000, -0.0008787400000000 ] - [ 0.0028309700000000, 0.0002129400000000, 0.0020967300000000 ] - [ 0.0004421800000000, 0.0010052100000000, -0.0016254100000000 ] - [ 0.0004365600000000, 0.0009635400000000, -0.0009814000000000 ] - [ -0.0016426900000000, -0.0000222800000000, 0.0006409200000000 ] - [ -0.0000405800000000, 0.0011404400000000, 0.0013702100000000 ] - [ -0.0016394900000000, 0.0009339000000000, 0.0006429600000000 ] - [ -0.0000411000000000, 0.0011987900000000, 0.0012651000000000 ] - [ -0.0029524200000000, -0.0010995600000000, 0.0024167300000000 ] - [ 0.0013848000000000, -0.0010542400000000, 0.0011713800000000 ] - [ 0.0000784100000000, -0.0012277500000000, 0.0011054200000000 ] - [ 0.0009743100000000, -0.0013088600000000, 0.0012958100000000 ] - [ -0.0017677800000000, -0.0007387700000000, -0.0012584300000000 ] - [ -0.0002221000000000, 0.0000007200000000, -0.0011880500000000 ] - [ -0.0020290100000000, -0.0000824400000000, -0.0044149100000000 ] - [ -0.0003404100000000, -0.0002812000000000, -0.0016761200000000 ] - [ 0.0010199500000000, 0.0005096200000000, -0.0006750900000000 ] - [ 0.0015510000000000, 0.0000431300000000, -0.0018353100000000 ] - [ 0.0001114000000000, 0.0000347700000000, -0.0009821700000000 ] - [ 0.0009406600000000, 0.0003420400000000, -0.0018555200000000 ] - [ -0.0001659200000000, 0.0010016700000000, -0.0016052000000000 ] - [ -0.0007897300000000, 0.0001506700000000, 0.0014306600000000 ] - [ 0.0000574000000000, -0.0001130500000000, 0.0024792000000000 ] - [ 0.0031241000000000, -0.0007128100000000, 0.0005893700000000 ] - [ 0.0007889100000000, 0.0000207800000000, 0.0012634400000000 ] - [ 0.0004681400000000, -0.0011819400000000, 0.0012910800000000 ] - [ 0.0009830200000000, -0.0000704600000000, 0.0019099500000000 ] - [ 0.0004931400000000, -0.0000878200000000, 0.0013984000000000 ] - [ 0.0361031300000000, 0.0061757500000000, 0.0201447400000000 ] - [ -0.0003234600000000, 0.0001922100000000, 0.0002074900000000 ] - [ 0.0010261600000000, 0.0012820600000000, 0.0006211500000000 ] - [ 0.0007320000000000, 0.0028676300000000, -0.0018848800000000 ] - [ -0.0005525000000000, 0.0000374400000000, -0.0000211000000000 ] - [ 0.0000501600000000, -0.0014490000000000, 0.0027493400000000 ] - [ 0.0587306100000000, 0.0175227400000000, 0.0215360300000000 ] - [ -0.0010489400000000, -0.0004060000000000, -0.0004153100000000 ] - [ 0.0001216800000000, 0.0006363400000000, 0.0002770200000000 ] - [ -0.0002830700000000, 0.0000512400000000, 0.0000069200000000 ] - [ 0.0009634000000000, 0.0009420100000000, 0.0006415900000000 ] - [ -0.0013233100000000, -0.0005396500000000, -0.0003382400000000 ] - [ 0.0003016800000000, -0.0000938600000000, -0.0002610100000000 ] - [ -0.0005939400000000, -0.0001014100000000, 0.0001846900000000 ] - [ 0.0007797700000000, -0.0003768200000000, 0.0008669800000000 ] - [ -0.0004258700000000, 0.0000122100000000, -0.0000979700000000 ] - [ -0.0007494500000000, -0.0011690400000000, 0.0012146000000000 ] - [ -0.0018256200000000, 0.0009896000000000, 0.0007233300000000 ] - [ 0.0019271000000000, -0.0016783600000000, -0.0013044600000000 ] - [ -0.0012609200000000, 0.0000565900000000, 0.0014152200000000 ] - [ -0.0015185200000000, 0.0016962700000000, 0.0011214400000000 ] - [ 0.0205588100000000, 0.0192609300000000, -0.0114386700000000 ] - [ -0.0003103200000000, 0.0006606700000000, -0.0000212200000000 ] - [ 0.0005746600000000, -0.0011880800000000, -0.0002932600000000 ] - [ 0.0029839900000000, 0.0012597000000000, -0.0008605200000000 ] - [ -0.0005584800000000, -0.0004389600000000, -0.0008892700000000 ] - [ 0.0044033000000000, 0.0017278000000000, -0.0013293100000000 ] - [ -0.0029395600000000, -0.0015844400000000, 0.0007489700000000 ] - [ 0.0064551800000000, -0.0038130200000000, -0.0028765100000000 ] - [ -0.0016269200000000, -0.0002068700000000, -0.0008390300000000 ] - [ 0.0016560800000000, 0.0005453100000000, -0.0007540900000000 ] - [ -0.0015848500000000, 0.0004170900000000, 0.0007582900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1346061200000000, 0.0375705500000000, 0.0314374300000000 ] - [ -0.0002181900000000, 0.0012427800000000, 0.0013164600000000 ] - [ 0.0011507800000000, 0.0010373800000000, 0.0014570200000000 ] - [ 0.0005614800000000, 0.0017215100000000, 0.0007996900000000 ] - [ 0.0011887400000000, -0.0022871900000000, 0.0071552100000000 ] - [ -0.0011613800000000, -0.0013043400000000, 0.0011286700000000 ] - [ 0.0011466000000000, -0.0000812800000000, 0.0022746000000000 ] - [ -0.0011579700000000, -0.0013379000000000, 0.0010761500000000 ] - [ -0.0003636000000000, -0.0000296500000000, -0.0023864300000000 ] - [ -0.0003644700000000, -0.0021737600000000, -0.0025382700000000 ] - [ 0.0005510600000000, -0.0010942300000000, -0.0012092500000000 ] - [ 0.0005521700000000, -0.0011569200000000, -0.0011731300000000 ] - [ -0.0005677700000000, 0.0010789200000000, -0.0012470500000000 ] - [ -0.0005713000000000, 0.0016568900000000, -0.0013252200000000 ] - [ -0.0004572400000000, 0.0007818000000000, -0.0012382900000000 ] - [ -0.0022449200000000, -0.0015861600000000, 0.0005270300000000 ] - [ -0.0006644700000000, -0.0011234500000000, -0.0013225000000000 ] - [ 0.0009197000000000, 0.0033543400000000, -0.0080554900000000 ] - [ -0.0071760000000000, -0.0015383900000000, -0.0085569000000000 ] - [ -0.0047943400000000, 0.0009683600000000, 0.0036054400000000 ] - [ -0.0016069800000000, -0.0001078100000000, -0.0016387000000000 ] - [ -0.0016649800000000, 0.0021401900000000, -0.0047051200000000 ] - [ 0.0007938500000000, 0.0013503700000000, -0.0008807600000000 ] - [ 0.0007885700000000, 0.0013757400000000, -0.0015195500000000 ] - [ 0.0003802700000000, 0.0023520300000000, 0.0018658600000000 ] - [ -0.0012091800000000, 0.0012086900000000, 0.0011421900000000 ] - [ 0.0003829000000000, 0.0014154900000000, 0.0018641500000000 ] - [ -0.0012105700000000, 0.0011538700000000, 0.0012473100000000 ] - [ 0.0042042100000000, -0.0012095800000000, 0.0000887300000000 ] - [ -0.0001316300000000, -0.0012929700000000, 0.0013398000000000 ] - [ 0.0011702400000000, -0.0011215700000000, 0.0014093500000000 ] - [ 0.0002774600000000, -0.0010436800000000, 0.0012176900000000 ] - [ 0.0004499700000000, 0.0007165400000000, -0.0016246200000000 ] - [ -0.0011091000000000, 0.0000005100000000, -0.0017485500000000 ] - [ 0.0007063800000000, 0.0000829200000000, 0.0014827000000000 ] - [ -0.0009937100000000, 0.0002748400000000, -0.0012610000000000 ] - [ 0.0002961200000000, -0.0005602000000000, -0.0022549500000000 ] - [ -0.0002140000000000, -0.0000445500000000, -0.0011032600000000 ] - [ 0.0012143800000000, -0.0000348700000000, -0.0019489000000000 ] - [ 0.0003874900000000, -0.0003363500000000, -0.0010803000000000 ] - [ -0.0011667800000000, -0.0009896500000000, 0.0045312200000000 ] - [ -0.0005447200000000, -0.0001501700000000, 0.0015010600000000 ] - [ -0.0014022600000000, 0.0000930100000000, 0.0004602100000000 ] - [ -0.0044428600000000, 0.0007149600000000, 0.0023253300000000 ] - [ 0.0005369400000000, -0.0000204400000000, 0.0016668400000000 ] - [ 0.0008630000000000, 0.0011593400000000, 0.0016569800000000 ] - [ 0.0003508200000000, 0.0000745600000000, 0.0010353600000000 ] - [ 0.0008413000000000, 0.0000901900000000, 0.0015407800000000 ] - [ -0.0368640800000000, -0.0058469500000000, -0.0209629600000000 ] - [ 0.0003214600000000, -0.0001932800000000, -0.0002165600000000 ] - [ -0.0010398300000000, -0.0012624300000000, -0.0006054400000000 ] - [ -0.0007446600000000, -0.0028058900000000, 0.0018020000000000 ] - [ 0.0005613300000000, -0.0000592900000000, 0.0000246000000000 ] - [ -0.0000196300000000, 0.0014140300000000, -0.0027566600000000 ] - [ -0.0558002800000000, -0.0165938500000000, -0.0196561700000000 ] - [ 0.0010456200000000, 0.0004253800000000, 0.0004193700000000 ] - [ -0.0001217700000000, -0.0006335400000000, -0.0002745300000000 ] - [ 0.0002801600000000, -0.0000535000000000, -0.0000066000000000 ] - [ -0.0009720600000000, -0.0009213600000000, -0.0006434100000000 ] - [ 0.0013275100000000, 0.0005360600000000, 0.0003394100000000 ] - [ -0.0002981100000000, 0.0000985300000000, 0.0002477300000000 ] - [ 0.0005933400000000, 0.0001013400000000, -0.0001825900000000 ] - [ -0.0007843700000000, 0.0003761500000000, -0.0008698500000000 ] - [ 0.0004243100000000, -0.0000131500000000, 0.0000960600000000 ] - [ 0.0007667700000000, 0.0011727500000000, -0.0004811000000000 ] - [ 0.0017976200000000, -0.0009915500000000, 0.0000242500000000 ] - [ -0.0018944100000000, 0.0016526300000000, 0.0020264300000000 ] - [ 0.0012580200000000, -0.0000633200000000, -0.0006718200000000 ] - [ 0.0015236400000000, -0.0016651500000000, -0.0003637900000000 ] - [ -0.0212882200000000, -0.0201519200000000, 0.0127254700000000 ] - [ 0.0003201600000000, -0.0006539400000000, 0.0007658000000000 ] - [ -0.0005765100000000, 0.0011862700000000, 0.0010134100000000 ] - [ -0.0029888500000000, -0.0012481100000000, 0.0000863100000000 ] - [ 0.0005515900000000, 0.0004327200000000, 0.0001352500000000 ] - [ -0.0044960600000000, -0.0015826000000000, 0.0006629900000000 ] - [ 0.0029097700000000, 0.0015534100000000, -0.0014788400000000 ] - [ -0.0062341200000000, 0.0035427900000000, 0.0018608200000000 ] - [ 0.0016239800000000, 0.0002113100000000, 0.0000980500000000 ] - [ -0.0016473900000000, -0.0005467800000000, 0.0000127000000000 ] - [ 0.0015829600000000, -0.0004074200000000, -0.0015053300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0355745300000000, -0.0776278300000000, 0.0228541400000000 ] - [ 0.0005567800000000, 0.0010215500000000, 0.0012105000000000 ] - [ 0.0007638200000000, 0.0009940500000000, 0.0013516300000000 ] - [ 0.0000913200000000, 0.0004269700000000, 0.0019542300000000 ] - [ -0.0017452200000000, -0.0020481500000000, -0.0014628000000000 ] - [ -0.0004667700000000, -0.0011403900000000, 0.0016821400000000 ] - [ 0.0004875200000000, -0.0020538600000000, 0.0034359100000000 ] - [ -0.0004948300000000, -0.0011388800000000, 0.0013564300000000 ] - [ -0.0003698100000000, 0.0001402000000000, -0.0026595800000000 ] - [ 0.0017685300000000, 0.0001349800000000, -0.0000296100000000 ] - [ 0.0006436200000000, -0.0010373300000000, -0.0010586500000000 ] - [ 0.0007038500000000, -0.0010362500000000, -0.0010874800000000 ] - [ -0.0007190800000000, 0.0013080200000000, -0.0012513900000000 ] - [ -0.0001465600000000, 0.0013963600000000, -0.0009557300000000 ] - [ -0.0010210300000000, 0.0013940600000000, -0.0016133800000000 ] - [ -0.0033939000000000, 0.0054758700000000, -0.0015016800000000 ] - [ -0.0006752100000000, -0.0012440500000000, -0.0011850100000000 ] - [ -0.0051079900000000, -0.0057678500000000, -0.0009313600000000 ] - [ -0.0002682000000000, -0.0054884700000000, 0.0027396000000000 ] - [ -0.0027453100000000, -0.0020981000000000, 0.0007388500000000 ] - [ -0.0003350200000000, 0.0003265300000000, -0.0012737600000000 ] - [ 0.0019114700000000, 0.0003287100000000, 0.0000455900000000 ] - [ 0.0004235600000000, 0.0009118200000000, -0.0012823000000000 ] - [ 0.0004558700000000, 0.0009095600000000, -0.0012253100000000 ] - [ -0.0003829500000000, 0.0023415300000000, 0.0018113700000000 ] - [ -0.0006473100000000, 0.0013768000000000, 0.0014222400000000 ] - [ 0.0005739300000000, 0.0023492300000000, 0.0023343100000000 ] - [ -0.0005922100000000, 0.0013762300000000, 0.0010271900000000 ] - [ 0.0005826900000000, 0.0098314900000000, 0.0009301100000000 ] - [ 0.0005013800000000, -0.0011654800000000, 0.0010627000000000 ] - [ 0.0006786300000000, -0.0010155700000000, 0.0013969500000000 ] - [ 0.0007569800000000, -0.0012257800000000, 0.0012039800000000 ] - [ 0.0021623900000000, -0.0012570600000000, 0.0033511600000000 ] - [ -0.0007194100000000, -0.0000295500000000, -0.0014294300000000 ] - [ -0.0015015600000000, 0.0000094200000000, -0.0042715300000000 ] - [ -0.0005815000000000, -0.0001033200000000, -0.0017764900000000 ] - [ 0.0068533300000000, 0.0039917100000000, 0.0003860700000000 ] - [ 0.0006183800000000, 0.0000458200000000, -0.0013696600000000 ] - [ 0.0005550300000000, -0.0000882600000000, -0.0012679200000000 ] - [ 0.0006054900000000, 0.0001031600000000, -0.0015706800000000 ] - [ -0.0016365200000000, -0.0010763600000000, 0.0058862000000000 ] - [ -0.0004921100000000, -0.0000200600000000, 0.0017190300000000 ] - [ -0.0044547800000000, -0.0007293500000000, -0.0017399200000000 ] - [ 0.0048426900000000, -0.0007216200000000, -0.0005977100000000 ] - [ 0.0007405600000000, 0.0000116800000000, 0.0014027400000000 ] - [ -0.0025751000000000, 0.0011745600000000, -0.0039529800000000 ] - [ 0.0006872700000000, 0.0001047000000000, 0.0015299200000000 ] - [ 0.0006679500000000, -0.0000402400000000, 0.0016536400000000 ] - [ 0.0046810500000000, 0.0235621500000000, -0.0160389200000000 ] - [ 0.0000526400000000, 0.0000759500000000, -0.0003097600000000 ] - [ 0.0000920700000000, 0.0009081200000000, -0.0007428600000000 ] - [ -0.0001817100000000, 0.0001986400000000, -0.0021953900000000 ] - [ -0.0002658000000000, 0.0006111500000000, 0.0004726800000000 ] - [ 0.0021091900000000, 0.0000244600000000, -0.0003291200000000 ] - [ 0.0182290200000000, 0.0229286200000000, -0.0033830500000000 ] - [ -0.0001933600000000, 0.0005326400000000, 0.0002215100000000 ] - [ 0.0003158900000000, -0.0007620700000000, -0.0003190200000000 ] - [ -0.0002191400000000, 0.0000075500000000, -0.0000442100000000 ] - [ 0.0007850800000000, -0.0013339700000000, 0.0017151500000000 ] - [ -0.0001164200000000, -0.0009514700000000, 0.0008127400000000 ] - [ -0.0004557200000000, -0.0013510700000000, -0.0013700900000000 ] - [ 0.0003507400000000, 0.0000267600000000, -0.0002341800000000 ] - [ 0.0001840100000000, -0.0006120200000000, -0.0002417300000000 ] - [ -0.0000662900000000, -0.0000361900000000, 0.0001676200000000 ] - [ -0.0011503400000000, -0.0011515900000000, 0.0022881900000000 ] - [ 0.0003809200000000, -0.0007901400000000, -0.0000429200000000 ] - [ -0.0002397400000000, -0.0007646000000000, -0.0006318400000000 ] - [ -0.0000293500000000, -0.0005863300000000, 0.0004636400000000 ] - [ 0.0001111500000000, 0.0006580000000000, 0.0008293700000000 ] - [ 0.0138637400000000, 0.0227995100000000, -0.0069947200000000 ] - [ 0.0012655200000000, 0.0005861100000000, -0.0002781900000000 ] - [ -0.0008023400000000, 0.0005282000000000, -0.0000793400000000 ] - [ -0.0003980300000000, -0.0004787800000000, -0.0003888600000000 ] - [ 0.0003522900000000, -0.0006181600000000, -0.0007471800000000 ] - [ 0.0026691300000000, -0.0032273000000000, -0.0010561000000000 ] - [ -0.0005765800000000, -0.0006383800000000, -0.0001270800000000 ] - [ -0.0017691400000000, 0.0090901600000000, -0.0003701700000000 ] - [ -0.0006345100000000, 0.0003792800000000, -0.0010923400000000 ] - [ 0.0003427300000000, 0.0003514600000000, -0.0000692800000000 ] - [ -0.0006728200000000, 0.0007021100000000, 0.0011231600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0373877200000000, 0.0816196600000000, -0.0205251900000000 ] - [ 0.0006940600000000, 0.0013311500000000, 0.0013032500000000 ] - [ 0.0004885400000000, 0.0013596500000000, 0.0011632000000000 ] - [ 0.0011881000000000, 0.0019425400000000, 0.0005411400000000 ] - [ 0.0005015800000000, -0.0003211500000000, 0.0039557200000000 ] - [ -0.0007893300000000, -0.0012187100000000, 0.0008238900000000 ] - [ -0.0017449200000000, -0.0003268700000000, -0.0008876400000000 ] - [ -0.0007591200000000, -0.0012166600000000, 0.0011521000000000 ] - [ 0.0016274400000000, -0.0024908500000000, 0.0001443200000000 ] - [ -0.0005227800000000, -0.0024960800000000, -0.0024928800000000 ] - [ 0.0006096700000000, -0.0013143800000000, -0.0014526400000000 ] - [ 0.0005430500000000, -0.0013122500000000, -0.0014216400000000 ] - [ -0.0005291000000000, 0.0010422600000000, -0.0012668900000000 ] - [ -0.0011116800000000, 0.0009523200000000, -0.0015637500000000 ] - [ -0.0002265200000000, 0.0009552200000000, -0.0008931500000000 ] - [ 0.0020608200000000, -0.0030930600000000, -0.0009874200000000 ] - [ -0.0005739800000000, -0.0011102200000000, -0.0013290900000000 ] - [ 0.0039237700000000, 0.0034763200000000, -0.0015347100000000 ] - [ -0.0010232200000000, 0.0032049000000000, -0.0052960100000000 ] - [ 0.0015033100000000, -0.0002964900000000, -0.0032607800000000 ] - [ 0.0015946700000000, 0.0020255100000000, -0.0012210700000000 ] - [ -0.0006546400000000, 0.0020275200000000, -0.0025717800000000 ] - [ 0.0008366300000000, 0.0014444800000000, -0.0012263300000000 ] - [ 0.0008012900000000, 0.0014427100000000, -0.0012878200000000 ] - [ -0.0008649300000000, 0.0000116800000000, 0.0006936000000000 ] - [ -0.0006039000000000, 0.0009724100000000, 0.0010923200000000 ] - [ -0.0018004400000000, 0.0000192300000000, 0.0002076200000000 ] - [ -0.0006625500000000, 0.0009722800000000, 0.0014874200000000 ] - [ 0.0006948000000000, -0.0123137300000000, 0.0015683100000000 ] - [ 0.0007397100000000, -0.0011853600000000, 0.0014423200000000 ] - [ 0.0005746200000000, -0.0013357900000000, 0.0011245700000000 ] - [ 0.0004910300000000, -0.0011234000000000, 0.0013115400000000 ] - [ -0.0035189600000000, 0.0012639400000000, -0.0064042900000000 ] - [ -0.0006113900000000, 0.0000281000000000, -0.0015113800000000 ] - [ 0.0001803300000000, -0.0000077000000000, 0.0013532400000000 ] - [ -0.0007502100000000, 0.0001020300000000, -0.0011617700000000 ] - [ -0.0054057000000000, -0.0038348800000000, -0.0032920000000000 ] - [ 0.0007085800000000, -0.0000477400000000, -0.0015708200000000 ] - [ 0.0007748500000000, 0.0000893100000000, -0.0016719800000000 ] - [ 0.0007259600000000, -0.0001025900000000, -0.0013656400000000 ] - [ 0.0003136500000000, 0.0010788100000000, -0.0029869100000000 ] - [ -0.0008409900000000, 0.0000230700000000, 0.0012175000000000 ] - [ 0.0031847400000000, 0.0007558100000000, 0.0047221200000000 ] - [ -0.0062354300000000, 0.0007329200000000, 0.0035556700000000 ] - [ 0.0005946300000000, -0.0000122700000000, 0.0015360200000000 ] - [ 0.0038129400000000, -0.0010846000000000, 0.0067784400000000 ] - [ 0.0006433300000000, -0.0001026800000000, 0.0014079500000000 ] - [ 0.0006614500000000, 0.0000409800000000, 0.0012915600000000 ] - [ -0.0047089400000000, -0.0242189800000000, 0.0160277300000000 ] - [ -0.0000542900000000, -0.0000731600000000, 0.0003110100000000 ] - [ -0.0000919700000000, -0.0009137700000000, 0.0007492600000000 ] - [ 0.0001579600000000, -0.0002082900000000, 0.0022293500000000 ] - [ 0.0002588500000000, -0.0006182500000000, -0.0004718300000000 ] - [ -0.0021475400000000, -0.0000419100000000, 0.0003649900000000 ] - [ -0.0181396000000000, -0.0236198000000000, 0.0033555200000000 ] - [ 0.0002055600000000, -0.0005409800000000, -0.0002187200000000 ] - [ -0.0003185800000000, 0.0007675600000000, 0.0003202000000000 ] - [ 0.0002265200000000, -0.0000085900000000, 0.0000444900000000 ] - [ -0.0008042800000000, 0.0012924400000000, -0.0017427200000000 ] - [ 0.0001435300000000, 0.0009677800000000, -0.0007956000000000 ] - [ 0.0004546500000000, 0.0013293400000000, 0.0014075000000000 ] - [ -0.0003564400000000, -0.0000266300000000, 0.0002370900000000 ] - [ -0.0001856100000000, 0.0006155800000000, 0.0002222000000000 ] - [ 0.0000658800000000, 0.0000356600000000, -0.0001723500000000 ] - [ 0.0011145100000000, 0.0011563100000000, -0.0015043900000000 ] - [ -0.0003940600000000, 0.0008262600000000, 0.0008135600000000 ] - [ 0.0002152000000000, 0.0007951100000000, 0.0013823300000000 ] - [ 0.0000370800000000, 0.0006046100000000, 0.0002708800000000 ] - [ -0.0001077000000000, -0.0006811700000000, -0.0000855500000000 ] - [ -0.0147223200000000, -0.0234044500000000, 0.0081592100000000 ] - [ -0.0012743300000000, -0.0006022400000000, 0.0010318900000000 ] - [ 0.0008177100000000, -0.0005564600000000, 0.0008109500000000 ] - [ 0.0004099100000000, 0.0004991100000000, -0.0003595300000000 ] - [ -0.0003621400000000, 0.0006317200000000, 0.0000050900000000 ] - [ -0.0026872600000000, 0.0036571100000000, 0.0004498600000000 ] - [ 0.0005800400000000, 0.0006598800000000, -0.0006305800000000 ] - [ 0.0020619500000000, -0.0094130700000000, -0.0006857700000000 ] - [ 0.0006369600000000, -0.0003933800000000, 0.0003563100000000 ] - [ -0.0003497600000000, -0.0003664500000000, -0.0006845700000000 ] - [ 0.0006869900000000, -0.0007182600000000, -0.0018880800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0295930100000000, 0.0224645900000000, -0.1090990200000000 ] - [ 0.0005591500000000, 0.0011277100000000, 0.0004190600000000 ] - [ 0.0004287500000000, 0.0012663200000000, 0.0021666100000000 ] - [ 0.0010788500000000, 0.0018821400000000, 0.0013103200000000 ] - [ 0.0004656800000000, -0.0033204800000000, 0.0064723900000000 ] - [ -0.0008093000000000, -0.0012775000000000, 0.0011320400000000 ] - [ 0.0053474700000000, 0.0015946800000000, 0.0066295300000000 ] - [ -0.0007652400000000, -0.0016020800000000, 0.0011350700000000 ] - [ -0.0006478700000000, 0.0000488300000000, -0.0030757200000000 ] - [ -0.0005104200000000, -0.0025807500000000, -0.0030955400000000 ] - [ 0.0007076300000000, -0.0010067700000000, -0.0008067000000000 ] - [ 0.0006714600000000, -0.0009781900000000, -0.0008075300000000 ] - [ -0.0006343600000000, 0.0011655600000000, -0.0013669100000000 ] - [ -0.0005573900000000, 0.0008722800000000, -0.0015479000000000 ] - [ -0.0006439600000000, 0.0015329100000000, -0.0012167300000000 ] - [ -0.0023967800000000, 0.0014435000000000, -0.0002605100000000 ] - [ -0.0005596200000000, -0.0010998200000000, -0.0014607500000000 ] - [ 0.0059706600000000, -0.0008629000000000, 0.0009586400000000 ] - [ 0.0068614700000000, 0.0028566400000000, -0.0021291300000000 ] - [ -0.0054686000000000, 0.0008249300000000, 0.0025093700000000 ] - [ -0.0027633500000000, -0.0001380800000000, -0.0041216700000000 ] - [ 0.0002718400000000, 0.0012069600000000, -0.0040772400000000 ] - [ 0.0003579400000000, 0.0011412100000000, -0.0007200900000000 ] - [ 0.0010008500000000, 0.0012051300000000, -0.0007267200000000 ] - [ -0.0000176800000000, 0.0022301800000000, 0.0016573200000000 ] - [ -0.0006358300000000, 0.0009456700000000, 0.0013518000000000 ] - [ -0.0000159100000000, 0.0017295000000000, 0.0016552000000000 ] - [ -0.0007392800000000, 0.0013395500000000, 0.0013529300000000 ] - [ 0.0017842800000000, -0.0008298500000000, -0.0011884500000000 ] - [ 0.0005406300000000, -0.0009836100000000, 0.0008029600000000 ] - [ 0.0004747800000000, -0.0013099800000000, 0.0019273700000000 ] - [ 0.0006626500000000, -0.0011198400000000, 0.0014939500000000 ] - [ 0.0018029300000000, 0.0003143300000000, 0.0002013800000000 ] - [ -0.0009206700000000, -0.0000075800000000, -0.0015436100000000 ] - [ -0.0003051700000000, -0.0004156100000000, 0.0008806900000000 ] - [ -0.0005207600000000, -0.0000296700000000, -0.0013650500000000 ] - [ 0.0010141900000000, -0.0005411000000000, -0.0042370600000000 ] - [ 0.0009492000000000, -0.0000962900000000, -0.0019189400000000 ] - [ 0.0001598900000000, -0.0001268700000000, -0.0008614500000000 ] - [ 0.0007478200000000, 0.0001673200000000, -0.0009567500000000 ] - [ -0.0011160900000000, -0.0010073300000000, 0.0041344200000000 ] - [ -0.0009035500000000, 0.0001663300000000, 0.0008915500000000 ] - [ 0.0016795500000000, 0.0004568900000000, 0.0020974100000000 ] - [ -0.0029563000000000, 0.0002507800000000, 0.0027666700000000 ] - [ 0.0002903700000000, 0.0000206300000000, 0.0011791100000000 ] - [ 0.0002300700000000, -0.0001420200000000, -0.0003430000000000 ] - [ 0.0010779200000000, -0.0001792800000000, 0.0017285600000000 ] - [ 0.0008681600000000, -0.0000632000000000, 0.0021875300000000 ] - [ 0.0179693200000000, -0.0148839600000000, 0.0559467500000000 ] - [ 0.0009481100000000, 0.0000555100000000, -0.0000619400000000 ] - [ -0.0003155200000000, -0.0011827200000000, -0.0026410700000000 ] - [ 0.0022247800000000, 0.0004743500000000, -0.0001018500000000 ] - [ 0.0006975600000000, 0.0003907300000000, 0.0002855900000000 ] - [ -0.0014510400000000, -0.0030232900000000, 0.0014517100000000 ] - [ 0.0110411300000000, -0.0066520900000000, 0.0322175400000000 ] - [ 0.0003799400000000, 0.0006566500000000, 0.0011070700000000 ] - [ 0.0004102000000000, -0.0005382300000000, -0.0004805200000000 ] - [ -0.0000359300000000, -0.0000276900000000, -0.0000480100000000 ] - [ -0.0016645800000000, 0.0010299300000000, 0.0003825700000000 ] - [ 0.0005967400000000, 0.0003942200000000, 0.0002094700000000 ] - [ -0.0008163000000000, -0.0012006800000000, 0.0005932100000000 ] - [ 0.0004332000000000, -0.0000236000000000, -0.0000921100000000 ] - [ -0.0003992700000000, 0.0008091500000000, -0.0007040100000000 ] - [ -0.0000891800000000, -0.0000983200000000, -0.0001490700000000 ] - [ 0.0011917600000000, 0.0010613200000000, 0.0009392600000000 ] - [ -0.0012461900000000, 0.0015817200000000, 0.0025843900000000 ] - [ -0.0000944400000000, -0.0010979500000000, -0.0012822100000000 ] - [ 0.0007834100000000, -0.0000135800000000, -0.0011717500000000 ] - [ -0.0001575400000000, 0.0009797100000000, 0.0015499500000000 ] - [ -0.0082510400000000, -0.0069633100000000, 0.0065180500000000 ] - [ 0.0001711800000000, -0.0001084300000000, -0.0000654100000000 ] - [ 0.0005430200000000, -0.0016845900000000, -0.0018148000000000 ] - [ 0.0014193400000000, 0.0015570700000000, -0.0019909100000000 ] - [ -0.0005236500000000, 0.0003938400000000, -0.0004289000000000 ] - [ -0.0003974800000000, -0.0039416700000000, 0.0017147600000000 ] - [ -0.0009780900000000, -0.0008415800000000, 0.0003151700000000 ] - [ -0.0045923500000000, 0.0045037500000000, 0.0061039600000000 ] - [ -0.0000237200000000, -0.0003238800000000, 0.0011039400000000 ] - [ -0.0006344300000000, 0.0005668400000000, -0.0022406200000000 ] - [ 0.0003379700000000, -0.0003849800000000, -0.0018656000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0321057400000000, -0.0209296200000000, 0.1138150800000000 ] - [ 0.0006891300000000, 0.0012236300000000, 0.0020933600000000 ] - [ 0.0008249700000000, 0.0010794300000000, 0.0003407500000000 ] - [ 0.0001213300000000, 0.0004704500000000, 0.0011610700000000 ] - [ -0.0016861100000000, 0.0010019400000000, -0.0040682900000000 ] - [ -0.0004493100000000, -0.0010756300000000, 0.0013865700000000 ] - [ -0.0064447800000000, -0.0038261700000000, -0.0039123700000000 ] - [ -0.0004934600000000, -0.0007450400000000, 0.0013903600000000 ] - [ 0.0019141100000000, -0.0024164500000000, 0.0005947700000000 ] - [ 0.0017512600000000, 0.0002213000000000, 0.0005745000000000 ] - [ 0.0005449900000000, -0.0013420800000000, -0.0017092800000000 ] - [ 0.0005785800000000, -0.0013738700000000, -0.0017104200000000 ] - [ -0.0006161300000000, 0.0011824200000000, -0.0011468900000000 ] - [ -0.0006963700000000, 0.0014823500000000, -0.0009622500000000 ] - [ -0.0006101700000000, 0.0008155200000000, -0.0013018700000000 ] - [ 0.0011546500000000, 0.0009303700000000, -0.0022682500000000 ] - [ -0.0006915500000000, -0.0012472800000000, -0.0010512300000000 ] - [ -0.0074733700000000, -0.0014697800000000, -0.0037383600000000 ] - [ -0.0080006700000000, -0.0051799800000000, -0.0003991300000000 ] - [ 0.0041919800000000, -0.0031760500000000, -0.0050462900000000 ] - [ 0.0040367200000000, 0.0024802700000000, 0.0015865100000000 ] - [ 0.0010313400000000, 0.0011542400000000, 0.0016311400000000 ] - [ 0.0008963600000000, 0.0012060100000000, -0.0017938100000000 ] - [ 0.0002569500000000, 0.0011505000000000, -0.0017997100000000 ] - [ -0.0012403700000000, 0.0001062400000000, 0.0008524700000000 ] - [ -0.0006175100000000, 0.0014064400000000, 0.0011585400000000 ] - [ -0.0012422100000000, 0.0006148800000000, 0.0008497500000000 ] - [ -0.0005114700000000, 0.0010098600000000, 0.0011588900000000 ] - [ -0.0005427700000000, -0.0014706800000000, 0.0037184900000000 ] - [ 0.0007108400000000, -0.0013651300000000, 0.0017133100000000 ] - [ 0.0007782600000000, -0.0010384800000000, 0.0005789700000000 ] - [ 0.0005859300000000, -0.0012305800000000, 0.0010171600000000 ] - [ -0.0031849900000000, -0.0003526300000000, -0.0031880500000000 ] - [ -0.0004073100000000, 0.0000081600000000, -0.0013944900000000 ] - [ -0.0010317000000000, 0.0004034200000000, -0.0038150800000000 ] - [ -0.0008112200000000, 0.0000339500000000, -0.0015698200000000 ] - [ 0.0003071100000000, 0.0005207900000000, 0.0013035300000000 ] - [ 0.0003808300000000, 0.0000967100000000, -0.0010133700000000 ] - [ 0.0011800100000000, 0.0001271000000000, -0.0020816400000000 ] - [ 0.0005771300000000, -0.0001696900000000, -0.0019857800000000 ] - [ -0.0002168800000000, 0.0010086200000000, -0.0011976400000000 ] - [ -0.0004307900000000, -0.0001674400000000, 0.0020486200000000 ] - [ -0.0029946300000000, -0.0004732700000000, 0.0008320200000000 ] - [ 0.0016524400000000, -0.0002582900000000, 0.0001684900000000 ] - [ 0.0010432600000000, -0.0000230400000000, 0.0017585200000000 ] - [ 0.0011368200000000, 0.0001129400000000, 0.0033189000000000 ] - [ 0.0002519200000000, 0.0001795500000000, 0.0012063400000000 ] - [ 0.0004605700000000, 0.0000642000000000, 0.0007397500000000 ] - [ -0.0198731500000000, 0.0156266200000000, -0.0582278700000000 ] - [ -0.0009447900000000, -0.0000536100000000, 0.0000638400000000 ] - [ 0.0003152500000000, 0.0011640200000000, 0.0026327800000000 ] - [ -0.0022175500000000, -0.0005130300000000, 0.0000915700000000 ] - [ -0.0006996900000000, -0.0003847800000000, -0.0002804900000000 ] - [ 0.0015364500000000, 0.0030857100000000, -0.0014448400000000 ] - [ -0.0106040300000000, 0.0068356600000000, -0.0316553900000000 ] - [ -0.0003791300000000, -0.0006724600000000, -0.0011115400000000 ] - [ -0.0004166400000000, 0.0005391000000000, 0.0004846200000000 ] - [ 0.0000401000000000, 0.0000265000000000, 0.0000474500000000 ] - [ 0.0016729700000000, -0.0010341700000000, -0.0003827900000000 ] - [ -0.0005992000000000, -0.0003957700000000, -0.0002183000000000 ] - [ 0.0008342900000000, 0.0012249000000000, -0.0005930700000000 ] - [ -0.0004379400000000, 0.0000257900000000, 0.0000946400000000 ] - [ 0.0004003900000000, -0.0008075600000000, 0.0007111300000000 ] - [ 0.0000906500000000, 0.0000987900000000, 0.0001527900000000 ] - [ -0.0012003300000000, -0.0010678200000000, -0.0002186600000000 ] - [ 0.0012623000000000, -0.0016082200000000, -0.0018666400000000 ] - [ 0.0000796600000000, 0.0011046300000000, 0.0020528300000000 ] - [ -0.0007924300000000, 0.0000125900000000, 0.0019321200000000 ] - [ 0.0001763600000000, -0.0009943200000000, -0.0008161000000000 ] - [ 0.0080908800000000, 0.0068323400000000, -0.0058305300000000 ] - [ -0.0001717200000000, 0.0001065000000000, 0.0008177300000000 ] - [ -0.0005410000000000, 0.0017143400000000, 0.0025875200000000 ] - [ -0.0014548600000000, -0.0015945500000000, 0.0012647700000000 ] - [ 0.0005236700000000, -0.0003956000000000, -0.0003174500000000 ] - [ 0.0003407000000000, 0.0041251000000000, -0.0023617400000000 ] - [ 0.0009875000000000, 0.0008453000000000, -0.0010665100000000 ] - [ 0.0048815500000000, -0.0047489500000000, -0.0071570800000000 ] - [ 0.0000331300000000, 0.0003201700000000, -0.0018634700000000 ] - [ 0.0006289200000000, -0.0005650000000000, 0.0015052000000000 ] - [ -0.0003317400000000, 0.0003877000000000, 0.0011296100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004933900000000, 0.0040352300000000, 0.0037684600000000 ] - [ 0.0010698000000000, 0.0011233900000000, 0.0010013500000000 ] - [ -0.0007422700000000, 0.0003334500000000, 0.0016253100000000 ] - [ 0.0009577500000000, 0.0012608800000000, 0.0014009200000000 ] - [ -0.0002720800000000, 0.0049955500000000, 0.0009055000000000 ] - [ 0.0002603200000000, -0.0012162100000000, 0.0009683900000000 ] - [ -0.0011809600000000, -0.0012835500000000, 0.0017679700000000 ] - [ -0.0003485100000000, -0.0012363700000000, 0.0011700400000000 ] - [ 0.0044363100000000, -0.0067620700000000, 0.0010653600000000 ] - [ 0.0013238200000000, 0.0026213400000000, -0.0035537400000000 ] - [ 0.0005040000000000, -0.0013521400000000, -0.0010178000000000 ] - [ 0.0011341400000000, -0.0001877900000000, -0.0008022100000000 ] - [ -0.0004994500000000, 0.0011009100000000, -0.0016325800000000 ] - [ -0.0008053200000000, 0.0043456700000000, -0.0017140400000000 ] - [ -0.0003106300000000, 0.0011531300000000, -0.0008407600000000 ] - [ -0.0007985700000000, 0.0011701100000000, -0.0010510200000000 ] - [ -0.0004994500000000, -0.0011009100000000, -0.0016325800000000 ] - [ -0.0008053200000000, -0.0043456700000000, -0.0017140400000000 ] - [ -0.0003106300000000, -0.0011531300000000, -0.0008407600000000 ] - [ -0.0007985700000000, -0.0011701100000000, -0.0010510200000000 ] - [ 0.0044363100000000, 0.0067620700000000, 0.0010653600000000 ] - [ 0.0013238200000000, -0.0026213400000000, -0.0035537400000000 ] - [ 0.0005040000000000, 0.0013521400000000, -0.0010178000000000 ] - [ 0.0011341400000000, 0.0001877900000000, -0.0008022100000000 ] - [ -0.0002720800000000, -0.0049955500000000, 0.0009055000000000 ] - [ 0.0002603200000000, 0.0012162100000000, 0.0009683900000000 ] - [ -0.0011809600000000, 0.0012835500000000, 0.0017679700000000 ] - [ -0.0003485100000000, 0.0012363700000000, 0.0011700400000000 ] - [ -0.0004933900000000, -0.0040352300000000, 0.0037684600000000 ] - [ 0.0010698000000000, -0.0011233900000000, 0.0010013500000000 ] - [ -0.0007422700000000, -0.0003334500000000, 0.0016253100000000 ] - [ 0.0009577500000000, -0.0012608800000000, 0.0014009200000000 ] - [ -0.0804604900000000, 0.0000000000000000, -0.0130263500000000 ] - [ 0.0004204200000000, 0.0000000000000000, -0.0012487400000000 ] - [ -0.0010055000000000, 0.0000000000000000, -0.0012884100000000 ] - [ -0.0004171100000000, 0.0000000000000000, -0.0011242400000000 ] - [ 0.0004085800000000, 0.0000000000000000, -0.0011920500000000 ] - [ 0.0007718200000000, 0.0000000000000000, -0.0017396800000000 ] - [ 0.0004105900000000, 0.0000000000000000, -0.0014888400000000 ] - [ 0.0007724600000000, 0.0000000000000000, -0.0016046400000000 ] - [ 0.0039587000000000, 0.0000000000000000, -0.0034207400000000 ] - [ 0.0038979900000000, 0.0000000000000000, 0.0044734700000000 ] - [ -0.0008901300000000, 0.0000000000000000, 0.0019795200000000 ] - [ -0.0008862200000000, 0.0000000000000000, 0.0016807900000000 ] - [ 0.0013883900000000, 0.0000000000000000, 0.0015175700000000 ] - [ -0.0064157000000000, 0.0000000000000000, 0.0067084500000000 ] - [ 0.0008459800000000, 0.0000000000000000, 0.0014670700000000 ] - [ 0.0005436300000000, 0.0000000000000000, 0.0013657700000000 ] - [ 0.0157711700000000, -0.0065236100000000, -0.0118355200000000 ] - [ -0.0016116000000000, 0.0002826000000000, 0.0009537600000000 ] - [ 0.0003446900000000, 0.0001005500000000, -0.0001076200000000 ] - [ -0.0002575900000000, 0.0001655200000000, -0.0000957300000000 ] - [ -0.0008009400000000, -0.0017889400000000, 0.0006632300000000 ] - [ 0.0000701700000000, 0.0009428100000000, -0.0004730700000000 ] - [ 0.0007059700000000, 0.0003702800000000, -0.0008426300000000 ] - [ -0.0005131600000000, -0.0002109400000000, 0.0006399700000000 ] - [ -0.0008009400000000, 0.0017889400000000, 0.0006632300000000 ] - [ 0.0000701700000000, -0.0009428100000000, -0.0004730700000000 ] - [ 0.0007059700000000, -0.0003702800000000, -0.0008426300000000 ] - [ -0.0005131600000000, 0.0002109400000000, 0.0006399700000000 ] - [ 0.0157711700000000, 0.0065236100000000, -0.0118355200000000 ] - [ -0.0016116000000000, -0.0002826000000000, 0.0009537600000000 ] - [ 0.0003446900000000, -0.0001005500000000, -0.0001076200000000 ] - [ -0.0002575900000000, -0.0001655200000000, -0.0000957300000000 ] - [ -0.0005734500000000, 0.0000000000000000, 0.0010598300000000 ] - [ -0.0013570100000000, 0.0000000000000000, 0.0006851100000000 ] - [ -0.0001615300000000, 0.0000000000000000, 0.0000004500000000 ] - [ 0.0000446800000000, 0.0000000000000000, -0.0000766800000000 ] - [ -0.0015919900000000, 0.0000000000000000, -0.0008822900000000 ] - [ 0.0025564800000000, 0.0000000000000000, 0.0018804800000000 ] - [ -0.0015938200000000, 0.0000000000000000, 0.0012517800000000 ] - [ 0.0057398300000000, 0.0000000000000000, 0.0091886700000000 ] - [ 0.0020053500000000, 0.0000000000000000, 0.0000262400000000 ] - [ -0.0008742000000000, 0.0000000000000000, 0.0000074200000000 ] - [ 0.0010696700000000, 0.0000000000000000, -0.0009333100000000 ] - [ -0.0008900500000000, 0.0000000000000000, -0.0008541600000000 ] - [ 0.0422239000000000, 0.0000000000000000, 0.0112762200000000 ] - [ -0.0058282900000000, 0.0000000000000000, 0.0021970700000000 ] - [ 0.0007476300000000, 0.0000000000000000, -0.0007669200000000 ] - [ -0.0007479500000000, 0.0000000000000000, -0.0010459900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017340200000000, -0.0016376700000000, -0.0012195900000000 ] - [ 0.0001858900000000, 0.0012382600000000, 0.0015113100000000 ] - [ 0.0020005600000000, 0.0020231600000000, 0.0008981000000000 ] - [ 0.0003083300000000, 0.0010982800000000, 0.0011106900000000 ] - [ -0.0010000200000000, -0.0072716100000000, 0.0016088900000000 ] - [ -0.0015129300000000, -0.0011324300000000, 0.0015376600000000 ] - [ -0.0000816800000000, -0.0010715000000000, 0.0007420900000000 ] - [ -0.0009048200000000, -0.0011219400000000, 0.0013382400000000 ] - [ -0.0031274000000000, 0.0043078600000000, -0.0035393400000000 ] - [ -0.0001300500000000, -0.0050269800000000, 0.0011227900000000 ] - [ 0.0007496300000000, -0.0010105300000000, -0.0014842000000000 ] - [ 0.0001396900000000, -0.0021449000000000, -0.0017017300000000 ] - [ -0.0007589100000000, 0.0012550500000000, -0.0008765900000000 ] - [ -0.0004139800000000, -0.0020344900000000, -0.0008039600000000 ] - [ -0.0009530600000000, 0.0012041700000000, -0.0016696200000000 ] - [ -0.0004557300000000, 0.0011835500000000, -0.0014560800000000 ] - [ -0.0007589100000000, -0.0012550500000000, -0.0008765900000000 ] - [ -0.0004139800000000, 0.0020344900000000, -0.0008039600000000 ] - [ -0.0009530600000000, -0.0012041700000000, -0.0016696200000000 ] - [ -0.0004557300000000, -0.0011835500000000, -0.0014560800000000 ] - [ -0.0031274000000000, -0.0043078600000000, -0.0035393400000000 ] - [ -0.0001300500000000, 0.0050269800000000, 0.0011227900000000 ] - [ 0.0007496300000000, 0.0010105300000000, -0.0014842000000000 ] - [ 0.0001396900000000, 0.0021449000000000, -0.0017017300000000 ] - [ -0.0010000200000000, 0.0072716100000000, 0.0016088900000000 ] - [ -0.0015129300000000, 0.0011324300000000, 0.0015376600000000 ] - [ -0.0000816800000000, 0.0010715000000000, 0.0007420900000000 ] - [ -0.0009048200000000, 0.0011219400000000, 0.0013382400000000 ] - [ 0.0017340200000000, 0.0016376700000000, -0.0012195900000000 ] - [ 0.0001858900000000, -0.0012382600000000, 0.0015113100000000 ] - [ 0.0020005600000000, -0.0020231600000000, 0.0008981000000000 ] - [ 0.0003083300000000, -0.0010982800000000, 0.0011106900000000 ] - [ 0.0757911600000000, 0.0000000000000000, 0.0098642100000000 ] - [ -0.0017598200000000, 0.0000000000000000, -0.0016955800000000 ] - [ -0.0003317200000000, 0.0000000000000000, -0.0016465000000000 ] - [ -0.0009135700000000, 0.0000000000000000, -0.0018140700000000 ] - [ 0.0009182300000000, 0.0000000000000000, -0.0017466700000000 ] - [ 0.0005636700000000, 0.0000000000000000, -0.0012019200000000 ] - [ 0.0009194400000000, 0.0000000000000000, -0.0014474300000000 ] - [ 0.0005638400000000, 0.0000000000000000, -0.0013369000000000 ] - [ -0.0052427500000000, 0.0000000000000000, 0.0062712200000000 ] - [ -0.0053008800000000, 0.0000000000000000, -0.0016234100000000 ] - [ -0.0004490000000000, 0.0000000000000000, 0.0009674600000000 ] - [ -0.0004436200000000, 0.0000000000000000, 0.0012610000000000 ] - [ -0.0000529700000000, 0.0000000000000000, 0.0014220200000000 ] - [ 0.0076387700000000, 0.0000000000000000, -0.0036585900000000 ] - [ 0.0004865100000000, 0.0000000000000000, 0.0014731300000000 ] - [ 0.0007886000000000, 0.0000000000000000, 0.0015731000000000 ] - [ -0.0151802800000000, 0.0061926000000000, 0.0113847300000000 ] - [ 0.0015950700000000, -0.0002836900000000, -0.0009410100000000 ] - [ -0.0003372000000000, -0.0001049200000000, 0.0001076300000000 ] - [ 0.0002545300000000, -0.0001649700000000, 0.0000956300000000 ] - [ 0.0008031100000000, 0.0017695200000000, -0.0006807700000000 ] - [ -0.0001101200000000, -0.0009585100000000, 0.0004807000000000 ] - [ -0.0006873600000000, -0.0003691600000000, 0.0008307900000000 ] - [ 0.0005201300000000, 0.0002140300000000, -0.0006526700000000 ] - [ 0.0008031100000000, -0.0017695200000000, -0.0006807700000000 ] - [ -0.0001101200000000, 0.0009585100000000, 0.0004807000000000 ] - [ -0.0006873600000000, 0.0003691600000000, 0.0008307900000000 ] - [ 0.0005201300000000, -0.0002140300000000, -0.0006526700000000 ] - [ -0.0151802800000000, -0.0061926000000000, 0.0113847300000000 ] - [ 0.0015950700000000, 0.0002836900000000, -0.0009410100000000 ] - [ -0.0003372000000000, 0.0001049200000000, 0.0001076300000000 ] - [ 0.0002545300000000, 0.0001649700000000, 0.0000956300000000 ] - [ 0.0005857600000000, 0.0000000000000000, -0.0003033000000000 ] - [ 0.0012631700000000, 0.0000000000000000, 0.0000521100000000 ] - [ 0.0001496100000000, 0.0000000000000000, 0.0007420800000000 ] - [ -0.0000551100000000, 0.0000000000000000, 0.0008253300000000 ] - [ 0.0015817300000000, 0.0000000000000000, 0.0016022700000000 ] - [ -0.0025783200000000, 0.0000000000000000, -0.0011385100000000 ] - [ 0.0015934400000000, 0.0000000000000000, -0.0004823200000000 ] - [ -0.0057621000000000, 0.0000000000000000, -0.0084389000000000 ] - [ -0.0020077600000000, 0.0000000000000000, -0.0007908000000000 ] - [ 0.0008679000000000, 0.0000000000000000, -0.0007465400000000 ] - [ -0.0010654000000000, 0.0000000000000000, 0.0002295500000000 ] - [ 0.0008746100000000, 0.0000000000000000, 0.0000951000000000 ] - [ -0.0398563400000000, 0.0000000000000000, -0.0111216900000000 ] - [ 0.0059385800000000, 0.0000000000000000, -0.0029904500000000 ] - [ -0.0007345300000000, 0.0000000000000000, 0.0000126800000000 ] - [ 0.0007540500000000, 0.0000000000000000, 0.0003049300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001056600000000, -0.0001241000000000, 0.0015691000000000 ] - [ 0.0006258600000000, 0.0011467400000000, 0.0012465400000000 ] - [ 0.0005320700000000, 0.0011737400000000, 0.0008502900000000 ] - [ 0.0003421200000000, 0.0010685400000000, 0.0012223900000000 ] - [ -0.0000717900000000, 0.0027612600000000, 0.0017865600000000 ] - [ -0.0005854100000000, -0.0011329600000000, 0.0013517000000000 ] - [ -0.0005895300000000, -0.0012679800000000, 0.0013874300000000 ] - [ -0.0002790200000000, -0.0010716500000000, 0.0010840800000000 ] - [ 0.0013306000000000, -0.0018848500000000, -0.0010065800000000 ] - [ 0.0007414000000000, -0.0018875200000000, -0.0008104300000000 ] - [ 0.0004792200000000, -0.0011934100000000, -0.0010946800000000 ] - [ -0.0003602200000000, -0.0022390100000000, -0.0022576200000000 ] - [ -0.0006475300000000, 0.0011893000000000, -0.0012781000000000 ] - [ 0.0005391400000000, 0.0023268700000000, -0.0011381400000000 ] - [ -0.0005575300000000, 0.0012799400000000, -0.0010811500000000 ] - [ -0.0005374900000000, 0.0011403500000000, -0.0011899100000000 ] - [ -0.0006054300000000, -0.0011652400000000, -0.0012332600000000 ] - [ -0.0018032100000000, -0.0000687900000000, -0.0013921800000000 ] - [ -0.0006998600000000, -0.0010701600000000, -0.0014386700000000 ] - [ -0.0007150700000000, -0.0012196200000000, -0.0013166600000000 ] - [ -0.0000959000000000, 0.0004311000000000, -0.0015179900000000 ] - [ 0.0005366900000000, 0.0004018700000000, -0.0017417900000000 ] - [ 0.0007811000000000, 0.0011524700000000, -0.0014302100000000 ] - [ 0.0016303100000000, 0.0000829300000000, -0.0002420700000000 ] - [ -0.0011422200000000, 0.0050661300000000, 0.0007234400000000 ] - [ -0.0006725600000000, 0.0012268100000000, 0.0011574900000000 ] - [ -0.0006591400000000, 0.0010929100000000, 0.0011312800000000 ] - [ -0.0009566000000000, 0.0012766500000000, 0.0014192000000000 ] - [ 0.0013504700000000, -0.0023963200000000, 0.0009055200000000 ] - [ 0.0006266600000000, -0.0012032200000000, 0.0012638400000000 ] - [ 0.0006978500000000, -0.0011574400000000, 0.0016698700000000 ] - [ 0.0008992600000000, -0.0012747100000000, 0.0012871100000000 ] - [ -0.0001605100000000, -0.1888785300000000, -0.0032858500000000 ] - [ -0.0006663300000000, 0.0000658400000000, -0.0014675900000000 ] - [ -0.0006698500000000, -0.0001358300000000, -0.0014741600000000 ] - [ -0.0006654500000000, 0.0000269800000000, -0.0014692000000000 ] - [ 0.0006707500000000, 0.0000679500000000, -0.0014685500000000 ] - [ 0.0006616800000000, -0.0000637200000000, -0.0014649600000000 ] - [ 0.0006679300000000, 0.0000669400000000, -0.0014704600000000 ] - [ 0.0006673400000000, -0.0000649500000000, -0.0014692300000000 ] - [ -0.0006865000000000, -0.0002611500000000, 0.0014883900000000 ] - [ -0.0006460900000000, -0.0002603300000000, 0.0014715000000000 ] - [ -0.0006654100000000, 0.0001829000000000, 0.0014684700000000 ] - [ -0.0006651600000000, 0.0001835000000000, 0.0014699800000000 ] - [ 0.0006679000000000, -0.0000302200000000, 0.0014687500000000 ] - [ 0.0006082500000000, 0.0227999500000000, 0.0016482000000000 ] - [ 0.0006656300000000, 0.0000468900000000, 0.0014687200000000 ] - [ 0.0006648000000000, -0.0000295200000000, 0.0014663900000000 ] - [ -0.0009763100000000, 0.0852131700000000, 0.0149936800000000 ] - [ 0.0001448800000000, -0.0001361200000000, -0.0002010200000000 ] - [ 0.0004575200000000, -0.0000257300000000, -0.0001111000000000 ] - [ -0.0001889600000000, -0.0002049800000000, -0.0001296300000000 ] - [ -0.0005807200000000, -0.0004720400000000, 0.0007589800000000 ] - [ 0.0004834300000000, 0.0000355900000000, -0.0000691300000000 ] - [ 0.0003686100000000, -0.0002823300000000, 0.0003673000000000 ] - [ -0.0004078200000000, -0.0002191200000000, 0.0008276600000000 ] - [ 0.0005927500000000, -0.0004974700000000, -0.0007517300000000 ] - [ -0.0004819000000000, 0.0000129900000000, 0.0000538400000000 ] - [ -0.0003626300000000, -0.0002646300000000, -0.0003607700000000 ] - [ 0.0003921900000000, -0.0002046800000000, -0.0008079600000000 ] - [ 0.0004499500000000, 0.0803699600000000, -0.0133974500000000 ] - [ -0.0001381700000000, -0.0001381600000000, 0.0001947600000000 ] - [ -0.0004590300000000, -0.0000300200000000, 0.0001035400000000 ] - [ 0.0001830200000000, -0.0001983800000000, 0.0001275800000000 ] - [ -0.0000095500000000, -0.0002220300000000, 0.0003755000000000 ] - [ 0.0000542000000000, -0.0006210000000000, 0.0003952600000000 ] - [ -0.0000021400000000, -0.0001688400000000, 0.0003758100000000 ] - [ -0.0000029100000000, 0.0002456800000000, 0.0003717800000000 ] - [ 0.0000053900000000, -0.0000371900000000, 0.0003754600000000 ] - [ -0.0000054300000000, 0.0002397200000000, 0.0004359500000000 ] - [ 0.0000067300000000, 0.0002356600000000, 0.0003678800000000 ] - [ 0.0000278000000000, 0.0002421000000000, 0.0004625700000000 ] - [ 0.0000009700000000, -0.0007859500000000, -0.0003571800000000 ] - [ -0.0000033300000000, -0.0001324300000000, -0.0003740100000000 ] - [ -0.0000245200000000, 0.0002995600000000, -0.0004316900000000 ] - [ -0.0000028400000000, -0.0000109000000000, -0.0003746700000000 ] - [ 0.0000215000000000, 0.0016136900000000, -0.0003725800000000 ] - [ -0.0000239400000000, -0.0000851000000000, -0.0003676000000000 ] - [ 0.0000081700000000, 0.0002700900000000, -0.0003732500000000 ] - [ -0.0000044900000000, -0.0002184800000000, -0.0003746000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008552800000000, 0.0061179100000000, 0.0029872400000000 ] - [ 0.0009041000000000, 0.0012145600000000, 0.0011826200000000 ] - [ -0.0023017000000000, -0.0016142900000000, 0.0035922900000000 ] - [ 0.0004175800000000, 0.0008697400000000, 0.0013567100000000 ] - [ -0.0014147800000000, -0.0030158900000000, -0.0015021400000000 ] - [ -0.0002600900000000, -0.0012719700000000, 0.0008103900000000 ] - [ -0.0011066400000000, -0.0013739300000000, 0.0018644600000000 ] - [ -0.0002402200000000, -0.0010726000000000, 0.0017691000000000 ] - [ 0.0014791600000000, -0.0032420100000000, 0.0000422200000000 ] - [ -0.0004046800000000, -0.0044243700000000, -0.0006252200000000 ] - [ 0.0006631300000000, -0.0009268900000000, -0.0018320500000000 ] - [ 0.0036673600000000, 0.0032251300000000, 0.0013892500000000 ] - [ -0.0008254400000000, 0.0012406700000000, -0.0015433600000000 ] - [ -0.0008205500000000, 0.0064983300000000, -0.0030634500000000 ] - [ -0.0001877900000000, 0.0011141900000000, -0.0009958000000000 ] - [ -0.0006996100000000, 0.0009896100000000, -0.0005360800000000 ] - [ -0.0008254400000000, -0.0012406700000000, -0.0015433600000000 ] - [ -0.0008205500000000, -0.0064983300000000, -0.0030634500000000 ] - [ -0.0001877900000000, -0.0011141900000000, -0.0009958000000000 ] - [ -0.0006996100000000, -0.0009896100000000, -0.0005360800000000 ] - [ 0.0014791600000000, 0.0032420100000000, 0.0000422200000000 ] - [ -0.0004046800000000, 0.0044243700000000, -0.0006252200000000 ] - [ 0.0006631300000000, 0.0009268900000000, -0.0018320500000000 ] - [ 0.0036673600000000, -0.0032251300000000, 0.0013892500000000 ] - [ -0.0014147800000000, 0.0030158900000000, -0.0015021400000000 ] - [ -0.0002600900000000, 0.0012719700000000, 0.0008103900000000 ] - [ -0.0011066400000000, 0.0013739300000000, 0.0018644600000000 ] - [ -0.0002402200000000, 0.0010726000000000, 0.0017691000000000 ] - [ 0.0008552800000000, -0.0061179100000000, 0.0029872400000000 ] - [ 0.0009041000000000, -0.0012145600000000, 0.0011826200000000 ] - [ -0.0023017000000000, 0.0016142900000000, 0.0035922900000000 ] - [ 0.0004175800000000, -0.0008697400000000, 0.0013567100000000 ] - [ -0.0114299000000000, 0.0000000000000000, -0.1265886900000000 ] - [ -0.0004412300000000, 0.0000000000000000, -0.0015683900000000 ] - [ -0.0004747600000000, 0.0000000000000000, 0.0005633400000000 ] - [ -0.0003251200000000, 0.0000000000000000, -0.0013255900000000 ] - [ 0.0006864800000000, 0.0000000000000000, -0.0014411800000000 ] - [ 0.0008049800000000, 0.0000000000000000, -0.0016426100000000 ] - [ 0.0003873900000000, 0.0000000000000000, -0.0014352100000000 ] - [ 0.0009337000000000, 0.0000000000000000, -0.0016391300000000 ] - [ -0.0037149900000000, 0.0000000000000000, 0.0005200500000000 ] - [ 0.0041518500000000, 0.0000000000000000, 0.0005500200000000 ] - [ -0.0008753100000000, 0.0000000000000000, 0.0016514300000000 ] - [ -0.0011804000000000, 0.0000000000000000, 0.0016557600000000 ] - [ 0.0007110700000000, 0.0000000000000000, 0.0013675400000000 ] - [ 0.0058736200000000, 0.0000000000000000, -0.0149461000000000 ] - [ 0.0006656000000000, 0.0000000000000000, 0.0016266200000000 ] - [ 0.0005641100000000, 0.0000000000000000, 0.0015771000000000 ] - [ -0.0127188000000000, 0.0286084800000000, 0.0410137300000000 ] - [ -0.0005371900000000, -0.0000769200000000, 0.0003757400000000 ] - [ 0.0000242000000000, 0.0000168200000000, -0.0010993400000000 ] - [ -0.0002123100000000, 0.0000264700000000, -0.0002581800000000 ] - [ 0.0019140600000000, 0.0006058400000000, 0.0010496400000000 ] - [ -0.0003343600000000, 0.0010283200000000, -0.0000421100000000 ] - [ -0.0002625300000000, 0.0003872900000000, -0.0002128300000000 ] - [ 0.0000562500000000, -0.0003294400000000, -0.0004460800000000 ] - [ 0.0019140600000000, -0.0006058400000000, 0.0010496400000000 ] - [ -0.0003343600000000, -0.0010283200000000, -0.0000421100000000 ] - [ -0.0002625300000000, -0.0003872900000000, -0.0002128300000000 ] - [ 0.0000562500000000, 0.0003294400000000, -0.0004460800000000 ] - [ -0.0127188000000000, -0.0286084800000000, 0.0410137300000000 ] - [ -0.0005371900000000, 0.0000769200000000, 0.0003757400000000 ] - [ 0.0000242000000000, -0.0000168200000000, -0.0010993400000000 ] - [ -0.0002123100000000, -0.0000264700000000, -0.0002581800000000 ] - [ -0.0003869000000000, 0.0000000000000000, 0.0011476600000000 ] - [ 0.0016804800000000, 0.0000000000000000, 0.0016989100000000 ] - [ 0.0005358100000000, 0.0000000000000000, -0.0000642400000000 ] - [ -0.0008458200000000, 0.0000000000000000, -0.0007305100000000 ] - [ -0.0006301200000000, 0.0000000000000000, 0.0001413100000000 ] - [ 0.0029952800000000, 0.0000000000000000, -0.0073293300000000 ] - [ -0.0001493900000000, 0.0000000000000000, 0.0000613000000000 ] - [ 0.0126186900000000, 0.0000000000000000, 0.0543359200000000 ] - [ 0.0008872600000000, 0.0000000000000000, 0.0011677000000000 ] - [ -0.0005259700000000, 0.0000000000000000, -0.0004317500000000 ] - [ 0.0007557100000000, 0.0000000000000000, -0.0031217500000000 ] - [ -0.0003419100000000, 0.0000000000000000, -0.0002849800000000 ] - [ 0.0117456900000000, 0.0000000000000000, 0.0057057300000000 ] - [ 0.0005016300000000, 0.0000000000000000, 0.0015229600000000 ] - [ 0.0017184600000000, 0.0000000000000000, -0.0016759100000000 ] - [ -0.0022048500000000, 0.0000000000000000, -0.0016215400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004897600000000, -0.0036369100000000, -0.0004041700000000 ] - [ 0.0003449900000000, 0.0011345200000000, 0.0013305800000000 ] - [ 0.0035968500000000, 0.0040132800000000, -0.0011052200000000 ] - [ 0.0008321300000000, 0.0014864700000000, 0.0011493000000000 ] - [ 0.0001634000000000, 0.0006587600000000, 0.0040358000000000 ] - [ -0.0009935700000000, -0.0010732000000000, 0.0017146100000000 ] - [ -0.0001394000000000, -0.0009721300000000, 0.0006420100000000 ] - [ -0.0010160200000000, -0.0012799100000000, 0.0007375300000000 ] - [ -0.0002563300000000, 0.0009089600000000, -0.0025544100000000 ] - [ 0.0016157200000000, 0.0020353700000000, -0.0018882500000000 ] - [ 0.0005939400000000, -0.0014307600000000, -0.0006748400000000 ] - [ -0.0024694200000000, -0.0056501700000000, -0.0039429400000000 ] - [ -0.0004215600000000, 0.0011080200000000, -0.0009631800000000 ] - [ -0.0004556400000000, -0.0042293500000000, 0.0005996800000000 ] - [ -0.0010634500000000, 0.0012382100000000, -0.0015165600000000 ] - [ -0.0005590400000000, 0.0013544800000000, -0.0019835400000000 ] - [ -0.0004215600000000, -0.0011080200000000, -0.0009631800000000 ] - [ -0.0004556400000000, 0.0042293500000000, 0.0005996800000000 ] - [ -0.0010634500000000, -0.0012382100000000, -0.0015165600000000 ] - [ -0.0005590400000000, -0.0013544800000000, -0.0019835400000000 ] - [ -0.0002563300000000, -0.0009089600000000, -0.0025544100000000 ] - [ 0.0016157200000000, -0.0020353700000000, -0.0018882500000000 ] - [ 0.0005939400000000, 0.0014307600000000, -0.0006748400000000 ] - [ -0.0024694200000000, 0.0056501700000000, -0.0039429400000000 ] - [ 0.0001634000000000, -0.0006587600000000, 0.0040358000000000 ] - [ -0.0009935700000000, 0.0010732000000000, 0.0017146100000000 ] - [ -0.0001394000000000, 0.0009721300000000, 0.0006420100000000 ] - [ -0.0010160200000000, 0.0012799100000000, 0.0007375300000000 ] - [ 0.0004897600000000, 0.0036369100000000, -0.0004041700000000 ] - [ 0.0003449900000000, -0.0011345200000000, 0.0013305800000000 ] - [ 0.0035968500000000, -0.0040132800000000, -0.0011052200000000 ] - [ 0.0008321300000000, -0.0014864700000000, 0.0011493000000000 ] - [ 0.0114517300000000, 0.0000000000000000, 0.1277437700000000 ] - [ -0.0008855800000000, 0.0000000000000000, -0.0013695300000000 ] - [ -0.0008288300000000, 0.0000000000000000, -0.0034824700000000 ] - [ -0.0010104000000000, 0.0000000000000000, -0.0016139300000000 ] - [ 0.0006447300000000, 0.0000000000000000, -0.0015018700000000 ] - [ 0.0005326900000000, 0.0000000000000000, -0.0012993100000000 ] - [ 0.0009414900000000, 0.0000000000000000, -0.0014977300000000 ] - [ 0.0003919300000000, 0.0000000000000000, -0.0012968800000000 ] - [ 0.0023868900000000, 0.0000000000000000, 0.0024022800000000 ] - [ -0.0055375000000000, 0.0000000000000000, 0.0024320700000000 ] - [ -0.0004517800000000, 0.0000000000000000, 0.0012775000000000 ] - [ -0.0001675100000000, 0.0000000000000000, 0.0012820700000000 ] - [ 0.0006124100000000, 0.0000000000000000, 0.0015706800000000 ] - [ -0.0044965000000000, 0.0000000000000000, 0.0179360900000000 ] - [ 0.0006670500000000, 0.0000000000000000, 0.0013119800000000 ] - [ 0.0007678800000000, 0.0000000000000000, 0.0013653300000000 ] - [ 0.0125336900000000, -0.0279301300000000, -0.0416459200000000 ] - [ 0.0005427500000000, 0.0000747400000000, -0.0003774800000000 ] - [ -0.0000241600000000, -0.0000345500000000, 0.0011169600000000 ] - [ 0.0002099600000000, -0.0000285100000000, 0.0002605100000000 ] - [ -0.0019241900000000, -0.0006165000000000, -0.0010715200000000 ] - [ 0.0003584200000000, -0.0010488200000000, 0.0000447900000000 ] - [ 0.0002414500000000, -0.0003797700000000, 0.0002138600000000 ] - [ -0.0000515400000000, 0.0003294400000000, 0.0004444100000000 ] - [ -0.0019241900000000, 0.0006165000000000, -0.0010715200000000 ] - [ 0.0003584200000000, 0.0010488200000000, 0.0000447900000000 ] - [ 0.0002414500000000, 0.0003797700000000, 0.0002138600000000 ] - [ -0.0000515400000000, -0.0003294400000000, 0.0004444100000000 ] - [ 0.0125336900000000, 0.0279301300000000, -0.0416459200000000 ] - [ 0.0005427500000000, -0.0000747400000000, -0.0003774800000000 ] - [ -0.0000241600000000, 0.0000345500000000, 0.0011169600000000 ] - [ 0.0002099600000000, 0.0000285100000000, 0.0002605100000000 ] - [ 0.0004036700000000, 0.0000000000000000, -0.0003974100000000 ] - [ -0.0017674200000000, 0.0000000000000000, -0.0009782900000000 ] - [ -0.0005525000000000, 0.0000000000000000, 0.0008130500000000 ] - [ 0.0008560800000000, 0.0000000000000000, 0.0014928000000000 ] - [ 0.0006393400000000, 0.0000000000000000, 0.0006118700000000 ] - [ -0.0029390600000000, 0.0000000000000000, 0.0079719200000000 ] - [ 0.0001552500000000, 0.0000000000000000, 0.0006950400000000 ] - [ -0.0135803700000000, 0.0000000000000000, -0.0565639200000000 ] - [ -0.0008975600000000, 0.0000000000000000, -0.0019542700000000 ] - [ 0.0005207700000000, 0.0000000000000000, -0.0003172800000000 ] - [ -0.0007383400000000, 0.0000000000000000, 0.0024516400000000 ] - [ 0.0003341400000000, 0.0000000000000000, -0.0004645900000000 ] - [ -0.0117368200000000, 0.0000000000000000, -0.0064871600000000 ] - [ -0.0005163200000000, 0.0000000000000000, -0.0022745300000000 ] - [ -0.0017468400000000, 0.0000000000000000, 0.0009332400000000 ] - [ 0.0022498300000000, 0.0000000000000000, 0.0008838600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0374971900000000, 0.0058349100000000, 0.0206670800000000 ] - [ 0.0002988700000000, 0.0012281700000000, 0.0022017800000000 ] - [ 0.0016314600000000, 0.0012606000000000, 0.0009571100000000 ] - [ 0.0013259000000000, 0.0009825900000000, 0.0034720600000000 ] - [ 0.0583509600000000, 0.0175706900000000, -0.0105976900000000 ] - [ -0.0016531000000000, -0.0013682200000000, 0.0008868600000000 ] - [ -0.0011875400000000, -0.0014305300000000, 0.0005574900000000 ] - [ -0.0006110100000000, 0.0009579300000000, 0.0027978600000000 ] - [ -0.0007006800000000, -0.0010450200000000, -0.0018481100000000 ] - [ 0.0015993000000000, -0.0019553900000000, 0.0004038100000000 ] - [ 0.0003385300000000, -0.0009553500000000, -0.0012132300000000 ] - [ 0.0007535500000000, -0.0014880700000000, -0.0016648700000000 ] - [ -0.0012226500000000, 0.0008195800000000, -0.0008199600000000 ] - [ -0.0003185600000000, 0.0016316900000000, -0.0020771900000000 ] - [ -0.0010563600000000, 0.0012446100000000, -0.0013477300000000 ] - [ 0.0001630700000000, 0.0009917100000000, -0.0016643200000000 ] - [ -0.0009419800000000, -0.0011198100000000, -0.0003089800000000 ] - [ 0.0354657700000000, 0.0035511600000000, 0.0171513500000000 ] - [ 0.0001519900000000, -0.0013216700000000, 0.0009703700000000 ] - [ 0.0004339700000000, -0.0010762200000000, -0.0015882700000000 ] - [ -0.0004407500000000, 0.0009678700000000, -0.0016477200000000 ] - [ 0.0561818900000000, 0.0188269500000000, -0.0110777800000000 ] - [ 0.0006817500000000, 0.0032992600000000, 0.0001887300000000 ] - [ 0.0000729500000000, 0.0009056000000000, -0.0019532600000000 ] - [ 0.0003356200000000, 0.0003668200000000, 0.0029336100000000 ] - [ -0.0019494100000000, 0.0013039500000000, 0.0006526000000000 ] - [ -0.0005104000000000, 0.0008537700000000, 0.0008381000000000 ] - [ -0.0009011200000000, 0.0014006700000000, 0.0012885700000000 ] - [ 0.0009184400000000, -0.0007211100000000, 0.0004267600000000 ] - [ 0.0000364800000000, -0.0015269400000000, 0.0016914100000000 ] - [ 0.0013994800000000, -0.0013621000000000, 0.0008642800000000 ] - [ 0.0002073500000000, -0.0011117300000000, 0.0011683500000000 ] - [ 0.0146529100000000, -0.0005120200000000, -0.0139313300000000 ] - [ -0.0022655800000000, 0.0001417100000000, -0.0020075600000000 ] - [ -0.0003303200000000, 0.0004586500000000, -0.0014565900000000 ] - [ -0.0009190800000000, -0.0001881500000000, -0.0016832800000000 ] - [ -0.0001523600000000, -0.0005832100000000, -0.0033960000000000 ] - [ 0.0007661300000000, 0.0004836600000000, -0.0011299600000000 ] - [ 0.0013501900000000, 0.0003752600000000, -0.0012174400000000 ] - [ 0.0001449100000000, -0.0003993900000000, -0.0015234400000000 ] - [ -0.0005890400000000, 0.0004826600000000, 0.0018213200000000 ] - [ -0.0014486600000000, -0.0005884500000000, -0.0004424100000000 ] - [ -0.0011808100000000, -0.0004014700000000, 0.0014158000000000 ] - [ 0.0000440400000000, 0.0003549200000000, 0.0017209800000000 ] - [ -0.0009414600000000, 0.0001417000000000, 0.0009282100000000 ] - [ 0.0162944300000000, -0.0008979800000000, -0.0113180300000000 ] - [ 0.0004046000000000, -0.0001837200000000, 0.0012615600000000 ] - [ 0.0010158600000000, 0.0004576300000000, 0.0015049800000000 ] - [ -0.2514103100000000, 0.0013175400000000, 0.0060035600000000 ] - [ 0.0012170000000000, 0.0001710700000000, -0.0010910900000000 ] - [ -0.0006942300000000, 0.0005183300000000, 0.0012303400000000 ] - [ 0.0006866900000000, 0.0021149400000000, 0.0002591900000000 ] - [ 0.0010902500000000, -0.0100478000000000, -0.0056205400000000 ] - [ 0.0011326100000000, -0.0028797700000000, -0.0028982300000000 ] - [ 0.0010183300000000, -0.0030552500000000, -0.0027446800000000 ] - [ 0.0010598800000000, -0.0099586600000000, -0.0057521000000000 ] - [ -0.0001512200000000, -0.0004236600000000, -0.0005513700000000 ] - [ -0.0001721300000000, 0.0004027800000000, 0.0003555900000000 ] - [ -0.0001548200000000, 0.0004116600000000, 0.0003643000000000 ] - [ -0.0001755200000000, -0.0004113200000000, -0.0005260200000000 ] - [ 0.0117221000000000, -0.0060312700000000, 0.0149219500000000 ] - [ 0.0012510300000000, 0.0005452700000000, -0.0003617000000000 ] - [ -0.0000256100000000, -0.0002974100000000, 0.0001821300000000 ] - [ 0.0005748200000000, 0.0001043600000000, 0.0000523300000000 ] - [ 0.0087106800000000, 0.0058925500000000, 0.0008376200000000 ] - [ 0.0134928700000000, -0.0182132500000000, -0.0006498100000000 ] - [ 0.0005340400000000, 0.0005593800000000, 0.0001714400000000 ] - [ -0.0008463800000000, -0.0009016700000000, 0.0004018000000000 ] - [ 0.0015162300000000, 0.0002377100000000, 0.0005347300000000 ] - [ -0.0116910400000000, -0.0004209100000000, -0.0028017400000000 ] - [ 0.0017858900000000, -0.0003169900000000, 0.0006511200000000 ] - [ -0.0037733100000000, 0.0036417900000000, 0.0054907000000000 ] - [ -0.0116214100000000, -0.0003094900000000, -0.0037091200000000 ] - [ 0.0014963500000000, 0.0002097700000000, -0.0002363300000000 ] - [ -0.0037107800000000, 0.0036779800000000, 0.0048926400000000 ] - [ 0.0017794000000000, -0.0003635700000000, -0.0000746400000000 ] - [ 0.0138325500000000, -0.0184393000000000, -0.0013847600000000 ] - [ 0.0086199800000000, 0.0058760900000000, 0.0001253100000000 ] - [ -0.0007967700000000, -0.0008666600000000, -0.0003398300000000 ] - [ 0.0005060700000000, 0.0005976200000000, -0.0005886600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0066908700000000, 0.0252801900000000, -0.0139232500000000 ] - [ 0.0008197100000000, 0.0012508700000000, 0.0013104300000000 ] - [ 0.0018945900000000, 0.0020857100000000, 0.0000817700000000 ] - [ 0.0034504600000000, 0.0013648400000000, 0.0017433900000000 ] - [ 0.0164230000000000, 0.0218813800000000, 0.0079735900000000 ] - [ -0.0010472600000000, -0.0006438700000000, 0.0005953700000000 ] - [ -0.0005755700000000, -0.0005664900000000, 0.0008733400000000 ] - [ -0.0020690200000000, -0.0011250500000000, 0.0043216400000000 ] - [ 0.0011676000000000, -0.0021294700000000, -0.0008584500000000 ] - [ -0.0003243600000000, -0.0024501900000000, -0.0002162400000000 ] - [ 0.0005756000000000, -0.0011607800000000, -0.0012911200000000 ] - [ -0.0000115200000000, -0.0019394200000000, -0.0017962600000000 ] - [ -0.0005219000000000, 0.0012003000000000, -0.0012320400000000 ] - [ -0.0005467700000000, -0.0001933300000000, -0.0000487100000000 ] - [ -0.0006324400000000, 0.0011339500000000, -0.0011590200000000 ] - [ -0.0002488200000000, 0.0005557900000000, -0.0020631400000000 ] - [ -0.0004339000000000, -0.0011000800000000, -0.0012018600000000 ] - [ 0.0053358800000000, 0.0225035300000000, -0.0165678100000000 ] - [ 0.0022219300000000, -0.0009579500000000, -0.0007563100000000 ] - [ 0.0006499700000000, -0.0002632600000000, -0.0024285300000000 ] - [ 0.0002149100000000, 0.0017186100000000, -0.0019230400000000 ] - [ 0.0176684600000000, 0.0246687500000000, 0.0055146200000000 ] - [ -0.0007943500000000, 0.0011919200000000, 0.0017871500000000 ] - [ 0.0006726300000000, 0.0017955400000000, -0.0016502000000000 ] - [ -0.0015393300000000, -0.0001755700000000, 0.0022800100000000 ] - [ -0.0000918100000000, 0.0002111200000000, 0.0016471000000000 ] - [ -0.0012587200000000, 0.0004106100000000, 0.0007196500000000 ] - [ -0.0006798100000000, 0.0011765400000000, 0.0012369600000000 ] - [ 0.0007383700000000, -0.0024854200000000, 0.0024744100000000 ] - [ 0.0007251100000000, -0.0011470900000000, 0.0012816200000000 ] - [ 0.0010014600000000, -0.0017827900000000, 0.0004467800000000 ] - [ 0.0006073600000000, -0.0012052000000000, 0.0013568300000000 ] - [ -0.0067148200000000, 0.0800985500000000, 0.0257891200000000 ] - [ -0.0003785600000000, -0.0001376100000000, -0.0015420900000000 ] - [ -0.0005556600000000, -0.0000266600000000, -0.0014375100000000 ] - [ -0.0004998100000000, -0.0001998800000000, -0.0014419000000000 ] - [ -0.0011159200000000, -0.0004913800000000, -0.0020853200000000 ] - [ 0.0016138100000000, 0.0000299600000000, -0.0025183100000000 ] - [ 0.0010356900000000, -0.0002774700000000, -0.0018597900000000 ] - [ 0.0004436300000000, -0.0002141100000000, -0.0011441200000000 ] - [ 0.0002871600000000, 0.0000189200000000, 0.0004410500000000 ] - [ -0.0024415900000000, -0.0004802200000000, 0.0008631400000000 ] - [ -0.0008683000000000, -0.0002079500000000, 0.0018030100000000 ] - [ -0.0002985100000000, -0.0002700600000000, 0.0010925300000000 ] - [ 0.0009452200000000, -0.0001375200000000, 0.0013894900000000 ] - [ -0.0060210300000000, 0.0854835500000000, 0.0307957400000000 ] - [ 0.0008302300000000, -0.0002026000000000, 0.0014970900000000 ] - [ 0.0007599800000000, -0.0000286500000000, 0.0014887900000000 ] - [ 0.0013558100000000, -0.2860344300000000, -0.0169203800000000 ] - [ 0.0001709800000000, -0.0001178600000000, 0.0001643000000000 ] - [ 0.0005182100000000, -0.0002228200000000, 0.0006546700000000 ] - [ 0.0021156000000000, 0.0016898700000000, 0.0015814500000000 ] - [ -0.0029360900000000, 0.0007867700000000, -0.0109762700000000 ] - [ -0.0099881900000000, 0.0007724500000000, 0.0048615800000000 ] - [ -0.0100166300000000, 0.0005431900000000, 0.0049057200000000 ] - [ -0.0029975300000000, 0.0005290600000000, -0.0109290900000000 ] - [ -0.0004094900000000, 0.0002340600000000, 0.0002761500000000 ] - [ 0.0004297100000000, 0.0002332700000000, -0.0000624900000000 ] - [ 0.0004051500000000, 0.0002515600000000, -0.0000670800000000 ] - [ -0.0004051100000000, 0.0002514400000000, 0.0002555100000000 ] - [ 0.0060313500000000, 0.0001476300000000, -0.0141279900000000 ] - [ -0.0005459200000000, -0.0002387600000000, 0.0004232000000000 ] - [ 0.0002978900000000, -0.0001141100000000, 0.0004836200000000 ] - [ -0.0001044300000000, 0.0001355300000000, 0.0000006800000000 ] - [ 0.0035514100000000, 0.0012434900000000, -0.0005924700000000 ] - [ -0.0181947000000000, 0.0074588000000000, -0.0024748600000000 ] - [ 0.0003030500000000, -0.0000193400000000, -0.0000161800000000 ] - [ -0.0005301400000000, -0.0003203200000000, 0.0004320500000000 ] - [ -0.0000154700000000, 0.0003594500000000, 0.0002515700000000 ] - [ 0.0008604600000000, 0.0045382800000000, -0.0104203200000000 ] - [ -0.0001653800000000, -0.0007439400000000, 0.0009419600000000 ] - [ 0.0036255200000000, 0.0020315900000000, 0.0138693400000000 ] - [ 0.0009103300000000, 0.0046542400000000, -0.0113416100000000 ] - [ -0.0000274300000000, 0.0003802100000000, -0.0004925000000000 ] - [ 0.0035976400000000, 0.0021455700000000, 0.0131731400000000 ] - [ -0.0001643600000000, -0.0007188500000000, 0.0001940800000000 ] - [ -0.0180526300000000, 0.0072692400000000, -0.0032722700000000 ] - [ 0.0034897900000000, 0.0011985200000000, -0.0013555700000000 ] - [ -0.0005308800000000, -0.0003398300000000, -0.0003056100000000 ] - [ 0.0003176400000000, -0.0000445100000000, -0.0007739400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0223427500000000, -0.0153727800000000, 0.0597167000000000 ] - [ 0.0008415200000000, 0.0008631700000000, 0.0011978300000000 ] - [ 0.0012320600000000, 0.0004397300000000, -0.0013599300000000 ] - [ -0.0012639700000000, -0.0010401300000000, 0.0011453400000000 ] - [ -0.0208394900000000, 0.0021946500000000, 0.0329484800000000 ] - [ -0.0001975900000000, -0.0013946900000000, 0.0023890400000000 ] - [ -0.0005928400000000, -0.0016422400000000, 0.0015477500000000 ] - [ -0.0033781500000000, -0.0008119700000000, 0.0027310900000000 ] - [ 0.0009591100000000, -0.0003709400000000, -0.0010494400000000 ] - [ -0.0000160100000000, 0.0005576500000000, -0.0008854100000000 ] - [ 0.0006172900000000, -0.0012212200000000, -0.0013004600000000 ] - [ 0.0003545700000000, -0.0014913900000000, -0.0017347500000000 ] - [ -0.0004449700000000, 0.0014092600000000, -0.0013465500000000 ] - [ -0.0008753000000000, 0.0025512900000000, -0.0006491300000000 ] - [ -0.0007238400000000, 0.0010070600000000, -0.0014084900000000 ] - [ 0.0002477200000000, 0.0014021200000000, -0.0019657900000000 ] - [ -0.0004175300000000, -0.0014839300000000, -0.0013230100000000 ] - [ 0.0187894100000000, -0.0167218600000000, 0.0544541100000000 ] - [ -0.0024235400000000, -0.0033841200000000, -0.0013387300000000 ] - [ -0.0000047100000000, -0.0019316900000000, -0.0039138100000000 ] - [ 0.0010331300000000, 0.0009536800000000, -0.0001703500000000 ] - [ -0.0203206900000000, 0.0045408000000000, 0.0309196600000000 ] - [ -0.0021259000000000, 0.0015056500000000, 0.0001647700000000 ] - [ 0.0006374000000000, 0.0006983200000000, -0.0009800600000000 ] - [ -0.0012685400000000, 0.0029015000000000, 0.0016510700000000 ] - [ -0.0002800900000000, 0.0019783100000000, 0.0014757400000000 ] - [ -0.0009068100000000, 0.0008523000000000, 0.0007708900000000 ] - [ -0.0006311000000000, 0.0011331300000000, 0.0012058400000000 ] - [ 0.0003638600000000, 0.0002264100000000, 0.0018360900000000 ] - [ 0.0008116400000000, -0.0009379000000000, 0.0011597600000000 ] - [ 0.0014896800000000, -0.0009377700000000, 0.0005512200000000 ] - [ 0.0005315300000000, -0.0013466200000000, 0.0011078200000000 ] - [ -0.0122411100000000, 0.0139639200000000, 0.0400823900000000 ] - [ 0.0002874500000000, -0.0001991400000000, -0.0010899100000000 ] - [ -0.0007707400000000, -0.0001078200000000, -0.0025720500000000 ] - [ -0.0007616200000000, -0.0001296100000000, -0.0017300200000000 ] - [ -0.0000157200000000, -0.0007551900000000, -0.0004179300000000 ] - [ 0.0011499800000000, 0.0000653900000000, -0.0015190800000000 ] - [ 0.0015065900000000, -0.0003617700000000, -0.0016878500000000 ] - [ 0.0000148200000000, -0.0008112800000000, -0.0019177600000000 ] - [ -0.0001988600000000, 0.0000559900000000, 0.0014324500000000 ] - [ -0.0013265500000000, -0.0007549100000000, 0.0025382800000000 ] - [ -0.0013062500000000, -0.0008241000000000, 0.0010281200000000 ] - [ 0.0001645000000000, -0.0003643800000000, 0.0012603700000000 ] - [ 0.0016055800000000, -0.0001967900000000, 0.0018426800000000 ] - [ -0.0109853600000000, 0.0143894200000000, 0.0425816500000000 ] - [ 0.0005702700000000, -0.0001275100000000, 0.0012121400000000 ] - [ 0.0005553900000000, -0.0001068300000000, 0.0003556600000000 ] - [ 0.0059425300000000, -0.0168509500000000, -0.2591104500000000 ] - [ -0.0010904200000000, 0.0001647900000000, -0.0008650900000000 ] - [ 0.0012299100000000, 0.0006544700000000, 0.0007591500000000 ] - [ 0.0002594200000000, 0.0015805600000000, 0.0012201500000000 ] - [ 0.0028965400000000, -0.0048034900000000, -0.0009421700000000 ] - [ 0.0057650600000000, 0.0109155300000000, -0.0010473200000000 ] - [ 0.0056087200000000, 0.0109918500000000, -0.0010045500000000 ] - [ 0.0027465200000000, -0.0049637100000000, -0.0011092600000000 ] - [ -0.0003565000000000, -0.0000688200000000, -0.0000159500000000 ] - [ 0.0005325200000000, 0.0002595800000000, -0.0000175900000000 ] - [ 0.0005448800000000, 0.0002719900000000, -0.0000119800000000 ] - [ -0.0003634300000000, -0.0000605100000000, -0.0000132000000000 ] - [ 0.0149232300000000, 0.0141286900000000, -0.0174271600000000 ] - [ -0.0003622200000000, -0.0004227200000000, 0.0001147800000000 ] - [ 0.0001826500000000, -0.0004839400000000, 0.0006358400000000 ] - [ 0.0000522100000000, -0.0000008900000000, 0.0003829200000000 ] - [ -0.0020287100000000, -0.0023273600000000, -0.0028745900000000 ] - [ 0.0019729200000000, -0.0002807700000000, -0.0071725500000000 ] - [ -0.0002228600000000, 0.0003987300000000, 0.0012933400000000 ] - [ -0.0005333000000000, 0.0001789400000000, 0.0018308000000000 ] - [ 0.0005859600000000, -0.0004840700000000, 0.0001222100000000 ] - [ -0.0048336600000000, -0.0121826200000000, 0.0111493500000000 ] - [ 0.0007702600000000, 0.0001779900000000, 0.0003112900000000 ] - [ -0.0008880400000000, 0.0093955800000000, 0.0080991900000000 ] - [ -0.0048347400000000, -0.0120420500000000, 0.0102163100000000 ] - [ 0.0005964000000000, -0.0005016400000000, -0.0006440000000000 ] - [ -0.0008637600000000, 0.0094506400000000, 0.0074657100000000 ] - [ 0.0007422500000000, 0.0001613900000000, -0.0004176900000000 ] - [ 0.0020891800000000, -0.0003560300000000, -0.0078454300000000 ] - [ -0.0021090800000000, -0.0023790500000000, -0.0036479200000000 ] - [ -0.0005158100000000, 0.0001913100000000, 0.0010530400000000 ] - [ -0.0002275500000000, 0.0004254400000000, 0.0005663700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001317700000000, 0.0000495800000000, 0.0024498900000000 ] - [ -0.0011822400000000, 0.0015634300000000, -0.0000021800000000 ] - [ 0.0025303900000000, 0.0009508000000000, 0.0011666400000000 ] - [ -0.0006291400000000, 0.0011428100000000, 0.0020455500000000 ] - [ 0.0199126900000000, 0.0126894600000000, 0.0091642300000000 ] - [ -0.0021418000000000, -0.0010665400000000, 0.0014225700000000 ] - [ -0.0000604300000000, -0.0019891100000000, 0.0007214100000000 ] - [ -0.0009411400000000, 0.0000989300000000, 0.0010817800000000 ] - [ 0.0051133800000000, -0.0037510100000000, -0.0008342500000000 ] - [ -0.0023019300000000, -0.0006001900000000, -0.0002734000000000 ] - [ 0.0036173000000000, -0.0007729500000000, -0.0026930900000000 ] - [ 0.0000669300000000, -0.0015314800000000, -0.0007304600000000 ] - [ 0.0058262300000000, 0.0032252800000000, -0.0061423000000000 ] - [ -0.0022514800000000, 0.0018070100000000, -0.0012856200000000 ] - [ 0.0010302000000000, 0.0008268100000000, -0.0018894600000000 ] - [ -0.0022132300000000, 0.0018579000000000, -0.0009227700000000 ] - [ 0.0058262300000000, -0.0032252800000000, -0.0061423000000000 ] - [ -0.0022514800000000, -0.0018070100000000, -0.0012856200000000 ] - [ 0.0010302000000000, -0.0008268100000000, -0.0018894600000000 ] - [ -0.0022132300000000, -0.0018579000000000, -0.0009227700000000 ] - [ 0.0051133800000000, 0.0037510100000000, -0.0008342500000000 ] - [ -0.0023019300000000, 0.0006001900000000, -0.0002734000000000 ] - [ 0.0036173000000000, 0.0007729500000000, -0.0026930900000000 ] - [ 0.0000669300000000, 0.0015314800000000, -0.0007304600000000 ] - [ 0.0199126900000000, -0.0126894600000000, 0.0091642300000000 ] - [ -0.0021418000000000, 0.0010665400000000, 0.0014225700000000 ] - [ -0.0000604300000000, 0.0019891100000000, 0.0007214100000000 ] - [ -0.0009411400000000, -0.0000989300000000, 0.0010817800000000 ] - [ -0.0001317700000000, -0.0000495800000000, 0.0024498900000000 ] - [ -0.0011822400000000, -0.0015634300000000, -0.0000021800000000 ] - [ 0.0025303900000000, -0.0009508000000000, 0.0011666400000000 ] - [ -0.0006291400000000, -0.0011428100000000, 0.0020455500000000 ] - [ -0.0012558800000000, 0.0000000000000000, -0.0018592700000000 ] - [ -0.0019738100000000, 0.0000000000000000, 0.0002716500000000 ] - [ -0.0008246700000000, 0.0000000000000000, -0.0009267200000000 ] - [ -0.0006124000000000, 0.0000000000000000, -0.0023124200000000 ] - [ 0.0064012500000000, 0.0000000000000000, -0.0144539000000000 ] - [ -0.0009275300000000, 0.0000000000000000, -0.0013191200000000 ] - [ 0.0032200500000000, 0.0000000000000000, -0.0044441200000000 ] - [ -0.0009250500000000, 0.0000000000000000, -0.0008319800000000 ] - [ 0.0013443900000000, 0.0000000000000000, 0.0005745200000000 ] - [ -0.0015404100000000, 0.0000000000000000, 0.0019956700000000 ] - [ 0.0003991900000000, 0.0000000000000000, 0.0007285800000000 ] - [ -0.0015470700000000, 0.0000000000000000, 0.0018054300000000 ] - [ 0.0428660400000000, 0.0000000000000000, 0.0136619100000000 ] - [ -0.0051833200000000, 0.0000000000000000, 0.0019653200000000 ] - [ 0.0014115800000000, 0.0000000000000000, 0.0032081200000000 ] - [ -0.0000836300000000, 0.0000000000000000, -0.0007515100000000 ] - [ 0.0086563800000000, 0.0034746000000000, -0.0020854300000000 ] - [ 0.0136824300000000, -0.0182268500000000, 0.0020326100000000 ] - [ 0.0005255100000000, 0.0003106300000000, -0.0002228600000000 ] - [ -0.0008269800000000, -0.0005328000000000, -0.0005235900000000 ] - [ -0.0116599500000000, 0.0008993000000000, 0.0048621900000000 ] - [ 0.0015082200000000, -0.0000213300000000, -0.0005940500000000 ] - [ -0.0037045700000000, 0.0036522200000000, 0.0008468000000000 ] - [ 0.0017824400000000, -0.0001660700000000, -0.0007579700000000 ] - [ -0.0116599500000000, -0.0008993000000000, 0.0048621900000000 ] - [ 0.0015082200000000, 0.0000213300000000, -0.0005940500000000 ] - [ -0.0037045700000000, -0.0036522200000000, 0.0008468000000000 ] - [ 0.0017824400000000, 0.0001660700000000, -0.0007579700000000 ] - [ 0.0086563800000000, -0.0034746000000000, -0.0020854300000000 ] - [ 0.0136824300000000, 0.0182268500000000, 0.0020326100000000 ] - [ 0.0005255100000000, -0.0003106300000000, -0.0002228600000000 ] - [ -0.0008269800000000, 0.0005328000000000, -0.0005235900000000 ] - [ -0.1543076900000000, 0.0000000000000000, -0.0128164700000000 ] - [ 0.0075488700000000, 0.0000000000000000, 0.0009413100000000 ] - [ -0.0010802000000000, 0.0000000000000000, 0.0007707800000000 ] - [ 0.0004954200000000, 0.0000000000000000, 0.0000845600000000 ] - [ -0.0018533600000000, 0.0000000000000000, 0.0056139600000000 ] - [ 0.0022665200000000, 0.0000000000000000, -0.0023223800000000 ] - [ -0.0018313300000000, 0.0000000000000000, -0.0062732300000000 ] - [ 0.0022685900000000, 0.0000000000000000, 0.0033931400000000 ] - [ 0.0117540900000000, 0.0000000000000000, 0.0145012700000000 ] - [ 0.0118469500000000, 0.0000000000000000, -0.0138338500000000 ] - [ 0.0053615400000000, 0.0000000000000000, -0.0094658600000000 ] - [ 0.0053511300000000, 0.0000000000000000, 0.0129659500000000 ] - [ -0.0096724500000000, 0.0000000000000000, -0.0041854500000000 ] - [ 0.0079153400000000, 0.0000000000000000, 0.0006930200000000 ] - [ 0.0008634500000000, 0.0000000000000000, -0.0003010800000000 ] - [ -0.0001105000000000, 0.0000000000000000, -0.0007503200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013849400000000, 0.0023138300000000, 0.0000566300000000 ] - [ 0.0024414300000000, 0.0007882500000000, 0.0025059800000000 ] - [ -0.0012909200000000, 0.0014047300000000, 0.0013389800000000 ] - [ 0.0018900100000000, 0.0012091900000000, 0.0004684200000000 ] - [ -0.0219364700000000, -0.0158988500000000, -0.0071856100000000 ] - [ 0.0009005000000000, -0.0012845100000000, 0.0010875200000000 ] - [ -0.0012110400000000, -0.0003691100000000, 0.0018033900000000 ] - [ -0.0003097900000000, -0.0024403800000000, 0.0014235500000000 ] - [ -0.0037870500000000, 0.0016060400000000, -0.0015702400000000 ] - [ 0.0035479900000000, -0.0017564200000000, -0.0022377500000000 ] - [ -0.0023560500000000, -0.0015804300000000, 0.0001822000000000 ] - [ 0.0011772700000000, -0.0008175100000000, -0.0017768500000000 ] - [ -0.0068633200000000, -0.0006060600000000, 0.0033310000000000 ] - [ 0.0009996700000000, 0.0005351500000000, -0.0012276200000000 ] - [ -0.0022733900000000, 0.0015194400000000, -0.0006249300000000 ] - [ 0.0009549400000000, 0.0004977600000000, -0.0015906800000000 ] - [ -0.0068633200000000, 0.0006060600000000, 0.0033310000000000 ] - [ 0.0009996700000000, -0.0005351500000000, -0.0012276200000000 ] - [ -0.0022733900000000, -0.0015194400000000, -0.0006249300000000 ] - [ 0.0009549400000000, -0.0004977600000000, -0.0015906800000000 ] - [ -0.0037870500000000, -0.0016060400000000, -0.0015702400000000 ] - [ 0.0035479900000000, 0.0017564200000000, -0.0022377500000000 ] - [ -0.0023560500000000, 0.0015804300000000, 0.0001822000000000 ] - [ 0.0011772700000000, 0.0008175100000000, -0.0017768500000000 ] - [ -0.0219364700000000, 0.0158988500000000, -0.0071856100000000 ] - [ 0.0009005000000000, 0.0012845100000000, 0.0010875200000000 ] - [ -0.0012110400000000, 0.0003691100000000, 0.0018033900000000 ] - [ -0.0003097900000000, 0.0024403800000000, 0.0014235500000000 ] - [ 0.0013849400000000, -0.0023138300000000, 0.0000566300000000 ] - [ 0.0024414300000000, -0.0007882500000000, 0.0025059800000000 ] - [ -0.0012909200000000, -0.0014047300000000, 0.0013389800000000 ] - [ 0.0018900100000000, -0.0012091900000000, 0.0004684200000000 ] - [ -0.0000958700000000, 0.0000000000000000, -0.0010690800000000 ] - [ 0.0006471900000000, 0.0000000000000000, -0.0031763700000000 ] - [ -0.0005097800000000, 0.0000000000000000, -0.0020148300000000 ] - [ -0.0007125500000000, 0.0000000000000000, -0.0006117400000000 ] - [ -0.0051000200000000, 0.0000000000000000, 0.0117307000000000 ] - [ 0.0022602300000000, 0.0000000000000000, -0.0016230800000000 ] - [ -0.0019160000000000, 0.0000000000000000, 0.0014890300000000 ] - [ 0.0022499000000000, 0.0000000000000000, -0.0021019200000000 ] - [ -0.0026691900000000, 0.0000000000000000, 0.0023589400000000 ] - [ 0.0002032000000000, 0.0000000000000000, 0.0009490000000000 ] - [ -0.0017353800000000, 0.0000000000000000, 0.0022232300000000 ] - [ 0.0002179500000000, 0.0000000000000000, 0.0011297500000000 ] - [ -0.0392155500000000, 0.0000000000000000, -0.0098391000000000 ] - [ 0.0065841400000000, 0.0000000000000000, 0.0009460400000000 ] - [ -0.0000696900000000, 0.0000000000000000, -0.0002560900000000 ] - [ 0.0014158300000000, 0.0000000000000000, 0.0037024100000000 ] - [ -0.0086733400000000, -0.0035652000000000, 0.0020534900000000 ] - [ -0.0136387300000000, 0.0180181600000000, -0.0020295600000000 ] - [ -0.0005146200000000, -0.0003108400000000, 0.0002272300000000 ] - [ 0.0008158200000000, 0.0005283800000000, 0.0005259400000000 ] - [ 0.0116521000000000, -0.0008704800000000, -0.0048049600000000 ] - [ -0.0015040500000000, 0.0000221600000000, 0.0005884100000000 ] - [ 0.0037787200000000, -0.0035704200000000, -0.0009050000000000 ] - [ -0.0017825000000000, 0.0001637800000000, 0.0007558300000000 ] - [ 0.0116521000000000, 0.0008704800000000, -0.0048049600000000 ] - [ -0.0015040500000000, -0.0000221600000000, 0.0005884100000000 ] - [ 0.0037787200000000, 0.0035704200000000, -0.0009050000000000 ] - [ -0.0017825000000000, -0.0001637800000000, 0.0007558300000000 ] - [ -0.0086733400000000, 0.0035652000000000, 0.0020534900000000 ] - [ -0.0136387300000000, -0.0180181600000000, -0.0020295600000000 ] - [ -0.0005146200000000, 0.0003108400000000, 0.0002272300000000 ] - [ 0.0008158200000000, -0.0005283800000000, 0.0005259400000000 ] - [ 0.1526115400000000, 0.0000000000000000, 0.0141397700000000 ] - [ -0.0075616000000000, 0.0000000000000000, -0.0001971600000000 ] - [ 0.0010575300000000, 0.0000000000000000, -0.0000352900000000 ] - [ -0.0005014100000000, 0.0000000000000000, 0.0006655700000000 ] - [ 0.0017846000000000, 0.0000000000000000, -0.0048677800000000 ] - [ -0.0022508200000000, 0.0000000000000000, 0.0030898500000000 ] - [ 0.0018071000000000, 0.0000000000000000, 0.0069851300000000 ] - [ -0.0022492800000000, 0.0000000000000000, -0.0026545200000000 ] - [ -0.0118585800000000, 0.0000000000000000, -0.0154324800000000 ] - [ -0.0117653000000000, 0.0000000000000000, 0.0129090800000000 ] - [ -0.0053166300000000, 0.0000000000000000, 0.0087851800000000 ] - [ -0.0053278100000000, 0.0000000000000000, -0.0135928000000000 ] - [ 0.0097987300000000, 0.0000000000000000, 0.0034775100000000 ] - [ -0.0078503600000000, 0.0000000000000000, -0.0014329700000000 ] - [ -0.0008475200000000, 0.0000000000000000, -0.0004650700000000 ] - [ 0.0001112000000000, 0.0000000000000000, -0.0000016600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005362900000000, 0.0000143600000000, 0.0023088900000000 ] - [ 0.0016187800000000, 0.0003616600000000, 0.0028495300000000 ] - [ -0.0010407200000000, 0.0003955300000000, 0.0001506400000000 ] - [ 0.0006899800000000, 0.0005807200000000, 0.0012425700000000 ] - [ 0.0186344900000000, 0.0215955700000000, 0.0079676600000000 ] - [ 0.0010511700000000, -0.0005109300000000, 0.0002736100000000 ] - [ -0.0018081300000000, -0.0006403600000000, 0.0029553700000000 ] - [ 0.0000345100000000, -0.0005857100000000, 0.0013686000000000 ] - [ -0.0009778000000000, -0.0043763700000000, -0.0051998100000000 ] - [ 0.0021946500000000, -0.0018259700000000, -0.0020950000000000 ] - [ -0.0006346300000000, -0.0016615200000000, 0.0003204600000000 ] - [ 0.0010625900000000, -0.0018007400000000, -0.0008597400000000 ] - [ 0.0032115300000000, 0.0105971300000000, -0.0060816500000000 ] - [ -0.0004147400000000, 0.0015615400000000, -0.0009365300000000 ] - [ -0.0011732700000000, 0.0015417300000000, -0.0018206300000000 ] - [ -0.0010392500000000, 0.0018910500000000, -0.0008677500000000 ] - [ -0.0041460300000000, 0.0079079100000000, 0.0031701900000000 ] - [ -0.0008340600000000, -0.0007882900000000, -0.0015802100000000 ] - [ -0.0000803600000000, -0.0008235300000000, -0.0006874500000000 ] - [ -0.0002155800000000, -0.0004718900000000, -0.0016390300000000 ] - [ 0.0023278100000000, -0.0025099800000000, 0.0028626100000000 ] - [ -0.0009443400000000, 0.0005288300000000, -0.0004079400000000 ] - [ 0.0018742300000000, 0.0006853300000000, -0.0028324900000000 ] - [ 0.0001917100000000, 0.0005522400000000, -0.0016497800000000 ] - [ -0.0207792800000000, 0.0246091000000000, -0.0058346500000000 ] - [ -0.0023129700000000, 0.0018519500000000, 0.0022487600000000 ] - [ 0.0005681600000000, 0.0017260100000000, -0.0004463700000000 ] - [ -0.0012809500000000, 0.0017725400000000, 0.0011539000000000 ] - [ 0.0018058700000000, -0.0023225400000000, 0.0001811100000000 ] - [ -0.0003653700000000, -0.0019783100000000, -0.0003418700000000 ] - [ 0.0022914200000000, -0.0019538500000000, 0.0023553000000000 ] - [ 0.0005690600000000, -0.0017704100000000, 0.0012692500000000 ] - [ -0.0006599100000000, -0.0002220500000000, -0.0014665400000000 ] - [ -0.0006624400000000, -0.0006239600000000, -0.0014687600000000 ] - [ -0.0006655700000000, -0.0001687300000000, -0.0014683100000000 ] - [ -0.0006646600000000, 0.0002442800000000, -0.0014688800000000 ] - [ 0.0006232100000000, 0.0002421600000000, -0.0014166800000000 ] - [ 0.0006754200000000, 0.0002351300000000, -0.0014655600000000 ] - [ 0.0006570500000000, 0.0002407900000000, -0.0014763000000000 ] - [ 0.0006654200000000, -0.0000379200000000, -0.0014684200000000 ] - [ -0.0006697800000000, -0.0007869500000000, 0.0014782300000000 ] - [ -0.0006635900000000, -0.0001317400000000, 0.0014684200000000 ] - [ -0.0006662300000000, 0.0002976300000000, 0.0014712500000000 ] - [ -0.0006647200000000, -0.0000102700000000, 0.0014688700000000 ] - [ 0.0008332900000000, 0.0016161600000000, 0.0015463600000000 ] - [ 0.0006505200000000, -0.0000846000000000, 0.0014631000000000 ] - [ 0.0006649700000000, 0.0002707800000000, 0.0014685700000000 ] - [ 0.0006660900000000, -0.0002191000000000, 0.0014725400000000 ] - [ 0.0058772000000000, 0.0012219200000000, -0.0023769000000000 ] - [ -0.0182604400000000, 0.0074141100000000, -0.0003268700000000 ] - [ 0.0005768400000000, -0.0000322800000000, 0.0004100900000000 ] - [ -0.0008830500000000, -0.0003289900000000, 0.0001840400000000 ] - [ -0.0003570700000000, 0.0045859900000000, 0.0120724000000000 ] - [ 0.0002201900000000, 0.0003662900000000, 0.0004920600000000 ] - [ 0.0036573700000000, 0.0021403500000000, -0.0093948700000000 ] - [ -0.0003430500000000, -0.0007293600000000, -0.0001704700000000 ] - [ 0.0003741700000000, 0.0046052500000000, -0.0121494300000000 ] - [ -0.0002271400000000, 0.0003708500000000, -0.0004948500000000 ] - [ -0.0036625700000000, 0.0020371300000000, 0.0094501000000000 ] - [ 0.0003376900000000, -0.0007337500000000, 0.0001692800000000 ] - [ -0.0058905300000000, 0.0012192100000000, 0.0023287900000000 ] - [ 0.0183886400000000, 0.0073088100000000, 0.0003127200000000 ] - [ -0.0005806300000000, -0.0000308300000000, -0.0004152200000000 ] - [ 0.0008857800000000, -0.0003316800000000, -0.0001857500000000 ] - [ 0.0002881500000000, -0.1118913000000000, 0.0009746400000000 ] - [ -0.0000084800000000, -0.0027396700000000, 0.0003818800000000 ] - [ -0.0000019200000000, -0.0035854000000000, 0.0003551000000000 ] - [ -0.0000062200000000, -0.0019799900000000, 0.0003690000000000 ] - [ 0.0000068900000000, 0.0071509500000000, 0.0003909000000000 ] - [ -0.0000026300000000, 0.0030854400000000, 0.0003748400000000 ] - [ 0.0000133600000000, 0.0071504500000000, 0.0003698000000000 ] - [ 0.0000002900000000, 0.0030852600000000, 0.0003732800000000 ] - [ 0.0000097400000000, -0.0076485200000000, -0.0003668500000000 ] - [ -0.0000301100000000, -0.0076478500000000, -0.0003483800000000 ] - [ 0.0000452000000000, -0.0038686900000000, -0.0004016500000000 ] - [ -0.0000296600000000, -0.0038687200000000, -0.0004345500000000 ] - [ -0.0000650800000000, 0.0285097000000000, -0.0003467800000000 ] - [ 0.0000040300000000, 0.0037627200000000, -0.0003713200000000 ] - [ 0.0000032200000000, 0.0043990900000000, -0.0003848900000000 ] - [ -0.0000014300000000, 0.0019890800000000, -0.0003755900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014724300000000, 0.0030802500000000, 0.0018412900000000 ] - [ 0.0009775700000000, 0.0007479800000000, 0.0034871200000000 ] - [ -0.0010390800000000, 0.0001685600000000, -0.0004169100000000 ] - [ 0.0016722600000000, 0.0012729000000000, -0.0003029200000000 ] - [ 0.0113523000000000, 0.0063317900000000, 0.0074151000000000 ] - [ -0.0013642600000000, -0.0016345600000000, 0.0024358700000000 ] - [ 0.0000278400000000, -0.0007324700000000, -0.0009405000000000 ] - [ -0.0002301700000000, -0.0005196400000000, 0.0008157000000000 ] - [ 0.0016501500000000, -0.0018391200000000, 0.0008349400000000 ] - [ -0.0004919000000000, -0.0009241900000000, -0.0005578400000000 ] - [ 0.0010980700000000, -0.0011922000000000, -0.0028965300000000 ] - [ 0.0011399400000000, -0.0015520200000000, -0.0013136800000000 ] - [ -0.0028157400000000, 0.0012206000000000, 0.0051546500000000 ] - [ -0.0010938100000000, 0.0019005200000000, 0.0002301900000000 ] - [ -0.0010135900000000, 0.0008613800000000, -0.0031308600000000 ] - [ 0.0005139600000000, -0.0003354700000000, -0.0027543700000000 ] - [ -0.0028157400000000, -0.0012206000000000, 0.0051546500000000 ] - [ -0.0010938100000000, -0.0019005200000000, 0.0002301900000000 ] - [ -0.0010135900000000, -0.0008613800000000, -0.0031308600000000 ] - [ 0.0005139600000000, 0.0003354700000000, -0.0027543700000000 ] - [ 0.0016501500000000, 0.0018391200000000, 0.0008349400000000 ] - [ -0.0004919000000000, 0.0009241900000000, -0.0005578400000000 ] - [ 0.0010980700000000, 0.0011922000000000, -0.0028965300000000 ] - [ 0.0011399400000000, 0.0015520200000000, -0.0013136800000000 ] - [ 0.0113523000000000, -0.0063317900000000, 0.0074151000000000 ] - [ -0.0013642600000000, 0.0016345600000000, 0.0024358700000000 ] - [ 0.0000278400000000, 0.0007324700000000, -0.0009405000000000 ] - [ -0.0002301700000000, 0.0005196400000000, 0.0008157000000000 ] - [ 0.0014724300000000, -0.0030802500000000, 0.0018412900000000 ] - [ 0.0009775700000000, -0.0007479800000000, 0.0034871200000000 ] - [ -0.0010390800000000, -0.0001685600000000, -0.0004169100000000 ] - [ 0.0016722600000000, -0.0012729000000000, -0.0003029200000000 ] - [ 0.0000088700000000, 0.0000000000000000, -0.0006961900000000 ] - [ -0.0003483400000000, 0.0000000000000000, -0.0001342200000000 ] - [ -0.0010364900000000, 0.0000000000000000, -0.0019080500000000 ] - [ -0.0011208600000000, 0.0000000000000000, -0.0025784100000000 ] - [ -0.0086584800000000, 0.0000000000000000, 0.0555193400000000 ] - [ -0.0002006600000000, 0.0000000000000000, -0.0017851100000000 ] - [ -0.0008286600000000, 0.0000000000000000, -0.0091001800000000 ] - [ 0.0019126200000000, 0.0000000000000000, -0.0017058600000000 ] - [ -0.0010806400000000, 0.0000000000000000, 0.0030243900000000 ] - [ -0.0010435100000000, 0.0000000000000000, 0.0014119000000000 ] - [ -0.0000926700000000, 0.0000000000000000, -0.0013226600000000 ] - [ -0.0001901700000000, 0.0000000000000000, 0.0015596500000000 ] - [ 0.0119211300000000, 0.0000000000000000, 0.0075596200000000 ] - [ 0.0032663700000000, 0.0000000000000000, 0.0033794600000000 ] - [ 0.0002721600000000, 0.0000000000000000, 0.0001636700000000 ] - [ -0.0000050500000000, 0.0000000000000000, 0.0002140300000000 ] - [ 0.0005037400000000, -0.0009716500000000, -0.0032850500000000 ] - [ -0.0010863000000000, -0.0028158300000000, -0.0075289400000000 ] - [ -0.0002105800000000, -0.0003955100000000, 0.0009281200000000 ] - [ 0.0000343500000000, 0.0000596200000000, 0.0014477200000000 ] - [ 0.0032324300000000, 0.0107699100000000, 0.0106392900000000 ] - [ -0.0001496400000000, 0.0001220700000000, -0.0002595600000000 ] - [ -0.0052007600000000, -0.0135862900000000, 0.0077976200000000 ] - [ -0.0002921100000000, -0.0005700500000000, -0.0000550000000000 ] - [ 0.0032324300000000, -0.0107699100000000, 0.0106392900000000 ] - [ -0.0001496400000000, -0.0001220700000000, -0.0002595600000000 ] - [ -0.0052007600000000, 0.0135862900000000, 0.0077976200000000 ] - [ -0.0002921100000000, 0.0005700500000000, -0.0000550000000000 ] - [ 0.0005037400000000, 0.0009716500000000, -0.0032850500000000 ] - [ -0.0010863000000000, 0.0028158300000000, -0.0075289400000000 ] - [ -0.0002105800000000, 0.0003955100000000, 0.0009281200000000 ] - [ 0.0000343500000000, -0.0000596200000000, 0.0014477200000000 ] - [ -0.0130951800000000, 0.0000000000000000, -0.1274690400000000 ] - [ 0.0005610400000000, 0.0000000000000000, 0.0004386600000000 ] - [ 0.0004081900000000, 0.0000000000000000, 0.0115921000000000 ] - [ -0.0002984900000000, 0.0000000000000000, 0.0003165900000000 ] - [ 0.0066536700000000, 0.0000000000000000, 0.0021596300000000 ] - [ -0.0030321800000000, 0.0000000000000000, 0.0003565800000000 ] - [ -0.0052300100000000, 0.0000000000000000, 0.0021991000000000 ] - [ 0.0027080400000000, 0.0000000000000000, 0.0003688300000000 ] - [ 0.0133294900000000, 0.0000000000000000, 0.0043914700000000 ] - [ -0.0149317000000000, 0.0000000000000000, 0.0043751100000000 ] - [ -0.0133482600000000, 0.0000000000000000, 0.0060130600000000 ] - [ 0.0091683200000000, 0.0000000000000000, 0.0059935200000000 ] - [ -0.0038104100000000, 0.0000000000000000, -0.0115355700000000 ] - [ 0.0010570400000000, 0.0000000000000000, 0.0004576700000000 ] - [ 0.0000821100000000, 0.0000000000000000, 0.0082230800000000 ] - [ -0.0003714800000000, 0.0000000000000000, -0.0006530700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002210700000000, -0.0007121200000000, 0.0006834900000000 ] - [ 0.0002802000000000, 0.0016046600000000, -0.0009642500000000 ] - [ 0.0022947200000000, 0.0021829700000000, 0.0029189900000000 ] - [ -0.0004125600000000, 0.0010808200000000, 0.0028011000000000 ] - [ -0.0128094100000000, -0.0088193700000000, -0.0049356700000000 ] - [ 0.0001187800000000, -0.0007200000000000, 0.0000700400000000 ] - [ -0.0012816400000000, -0.0016227600000000, 0.0034624500000000 ] - [ -0.0010196500000000, -0.0018306600000000, 0.0016995000000000 ] - [ -0.0003401200000000, -0.0003297500000000, -0.0032436500000000 ] - [ 0.0017377100000000, -0.0014276700000000, -0.0019411700000000 ] - [ 0.0001529500000000, -0.0011637500000000, 0.0003580200000000 ] - [ 0.0001174500000000, -0.0008003500000000, -0.0012029100000000 ] - [ 0.0019198000000000, 0.0015373600000000, -0.0081087400000000 ] - [ -0.0001591100000000, 0.0004523800000000, -0.0027389800000000 ] - [ -0.0002479900000000, 0.0014769400000000, 0.0006138600000000 ] - [ -0.0017516000000000, 0.0026756300000000, 0.0002398000000000 ] - [ 0.0019198000000000, -0.0015373600000000, -0.0081087400000000 ] - [ -0.0001591100000000, -0.0004523800000000, -0.0027389800000000 ] - [ -0.0002479900000000, -0.0014769400000000, 0.0006138600000000 ] - [ -0.0017516000000000, -0.0026756300000000, 0.0002398000000000 ] - [ -0.0003401200000000, 0.0003297500000000, -0.0032436500000000 ] - [ 0.0017377100000000, 0.0014276700000000, -0.0019411700000000 ] - [ 0.0001529500000000, 0.0011637500000000, 0.0003580200000000 ] - [ 0.0001174500000000, 0.0008003500000000, -0.0012029100000000 ] - [ -0.0128094100000000, 0.0088193700000000, -0.0049356700000000 ] - [ 0.0001187800000000, 0.0007200000000000, 0.0000700400000000 ] - [ -0.0012816400000000, 0.0016227600000000, 0.0034624500000000 ] - [ -0.0010196500000000, 0.0018306600000000, 0.0016995000000000 ] - [ -0.0002210700000000, 0.0007121200000000, 0.0006834900000000 ] - [ 0.0002802000000000, -0.0016046600000000, -0.0009642500000000 ] - [ 0.0022947200000000, -0.0021829700000000, 0.0029189900000000 ] - [ -0.0004125600000000, -0.0010808200000000, 0.0028011000000000 ] - [ -0.0013494100000000, 0.0000000000000000, -0.0022384600000000 ] - [ -0.0009762900000000, 0.0000000000000000, -0.0028077800000000 ] - [ -0.0002892600000000, 0.0000000000000000, -0.0010274700000000 ] - [ -0.0002123100000000, 0.0000000000000000, -0.0003524600000000 ] - [ 0.0089785400000000, 0.0000000000000000, -0.0553831400000000 ] - [ 0.0015295600000000, 0.0000000000000000, -0.0011482000000000 ] - [ 0.0021849200000000, 0.0000000000000000, 0.0062030700000000 ] - [ -0.0005795300000000, 0.0000000000000000, -0.0012315200000000 ] - [ -0.0002573900000000, 0.0000000000000000, -0.0001015200000000 ] - [ -0.0002834200000000, 0.0000000000000000, 0.0015218700000000 ] - [ -0.0012496500000000, 0.0000000000000000, 0.0042458100000000 ] - [ -0.0011364800000000, 0.0000000000000000, 0.0013775700000000 ] - [ -0.0104698600000000, 0.0000000000000000, -0.0046372300000000 ] - [ -0.0019278900000000, 0.0000000000000000, -0.0004211400000000 ] - [ 0.0010467000000000, 0.0000000000000000, 0.0027702700000000 ] - [ 0.0013400300000000, 0.0000000000000000, 0.0027164900000000 ] - [ -0.0004588300000000, 0.0009770600000000, 0.0032368900000000 ] - [ 0.0009484400000000, 0.0029302900000000, 0.0074884000000000 ] - [ 0.0002065000000000, 0.0003944800000000, -0.0009317600000000 ] - [ -0.0000280100000000, -0.0000670000000000, -0.0014357300000000 ] - [ -0.0032775000000000, -0.0109910000000000, -0.0107244500000000 ] - [ 0.0001487100000000, -0.0001195400000000, 0.0002628300000000 ] - [ 0.0051836200000000, 0.0134540500000000, -0.0077656100000000 ] - [ 0.0002847800000000, 0.0005664300000000, 0.0000502700000000 ] - [ -0.0032775000000000, 0.0109910000000000, -0.0107244500000000 ] - [ 0.0001487100000000, 0.0001195400000000, 0.0002628300000000 ] - [ 0.0051836200000000, -0.0134540500000000, -0.0077656100000000 ] - [ 0.0002847800000000, -0.0005664300000000, 0.0000502700000000 ] - [ -0.0004588300000000, -0.0009770600000000, 0.0032368900000000 ] - [ 0.0009484400000000, -0.0029302900000000, 0.0074884000000000 ] - [ 0.0002065000000000, -0.0003944800000000, -0.0009317600000000 ] - [ -0.0000280100000000, 0.0000670000000000, -0.0014357300000000 ] - [ 0.0138182900000000, 0.0000000000000000, 0.1261111600000000 ] - [ -0.0005778000000000, 0.0000000000000000, 0.0003165400000000 ] - [ -0.0003980100000000, 0.0000000000000000, -0.0108322400000000 ] - [ 0.0002819800000000, 0.0000000000000000, 0.0004343300000000 ] - [ -0.0066039700000000, 0.0000000000000000, -0.0014560800000000 ] - [ 0.0030156700000000, 0.0000000000000000, 0.0003846700000000 ] - [ 0.0052522300000000, 0.0000000000000000, -0.0014168700000000 ] - [ -0.0027038100000000, 0.0000000000000000, 0.0003969400000000 ] - [ -0.0134133900000000, 0.0000000000000000, -0.0051102300000000 ] - [ 0.0150012600000000, 0.0000000000000000, -0.0051270700000000 ] - [ 0.0132095500000000, 0.0000000000000000, -0.0067241200000000 ] - [ -0.0090833700000000, 0.0000000000000000, -0.0067429700000000 ] - [ 0.0038525200000000, 0.0000000000000000, 0.0107493900000000 ] - [ -0.0010682200000000, 0.0000000000000000, -0.0012114500000000 ] - [ -0.0000809500000000, 0.0000000000000000, -0.0089452200000000 ] - [ 0.0003774400000000, 0.0000000000000000, -0.0000984000000000 ]