# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5188aba4-da5b-4c9c-95dd-b2782e0c42e2/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 PrRhO3 / Pnma (62) / materials id 4789](https://mdr.nims.go.jp/datasets/9467c335-7dd0-4b59-95f6-1ab3614f32d5) ## 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: - [ 5.828101880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.776610140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.330783320000000 ] # c points: - symbol: O # 1 coordinates: [ 0.197105420000000, 0.449150190000000, 0.315067520000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.302894580000000, 0.550849810000000, 0.815067520000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.697105420000000, 0.050849810000000, 0.184932480000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.802894580000000, 0.949150190000000, 0.684932480000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.802894580000000, 0.550849810000000, 0.684932480000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.697105420000000, 0.449150190000000, 0.184932480000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.302894580000000, 0.949150190000000, 0.815067520000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.197105420000000, 0.050849810000000, 0.315067520000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.029924650000000, 0.250000000000000, 0.894606160000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.470075350000000, 0.750000000000000, 0.394606160000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.529924650000000, 0.250000000000000, 0.605393840000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.970075350000000, 0.750000000000000, 0.105393840000000 ] mass: 15.999400 - symbol: Rh # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Rh # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 - symbol: Rh # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 - symbol: Rh # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Pr # 17 coordinates: [ 0.576948820000000, 0.750000000000000, 0.974158460000000 ] mass: 140.907650 - symbol: Pr # 18 coordinates: [ 0.923051180000000, 0.250000000000000, 0.474158460000000 ] mass: 140.907650 - symbol: Pr # 19 coordinates: [ 0.076948820000000, 0.750000000000000, 0.525841540000000 ] mass: 140.907650 - symbol: Pr # 20 coordinates: [ 0.423051180000000, 0.250000000000000, 0.025841540000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.171582450099517, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128590733236886, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.187589691790362 ] # c*unit_cell: lattice: - [ 5.828101880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.776610140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.330783320000000 ] # c points: - symbol: O # 1 coordinates: [ 0.197105420000000, 0.449150190000000, 0.315067520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.302894580000000, 0.550849810000000, 0.815067520000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.697105420000000, 0.050849810000000, 0.184932480000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.802894580000000, 0.949150190000000, 0.684932480000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.802894580000000, 0.550849810000000, 0.684932480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.697105420000000, 0.449150190000000, 0.184932480000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.302894580000000, 0.949150190000000, 0.815067520000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.197105420000000, 0.050849810000000, 0.315067520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.029924650000000, 0.250000000000000, 0.894606160000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.470075350000000, 0.750000000000000, 0.394606160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.529924650000000, 0.250000000000000, 0.605393840000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.970075350000000, 0.750000000000000, 0.105393840000000 ] mass: 15.999400 reduced_to: 12 - symbol: Rh # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 13 - symbol: Rh # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 14 - symbol: Rh # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 15 - symbol: Rh # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 16 - symbol: Pr # 17 coordinates: [ 0.576948820000000, 0.750000000000000, 0.974158460000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 18 coordinates: [ 0.923051180000000, 0.250000000000000, 0.474158460000000 ] mass: 140.907650 reduced_to: 18 - symbol: Pr # 19 coordinates: [ 0.076948820000000, 0.750000000000000, 0.525841540000000 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 20 coordinates: [ 0.423051180000000, 0.250000000000000, 0.025841540000000 ] mass: 140.907650 reduced_to: 20supercell: lattice: - [ 11.656203760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.776610140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.661566640000000 ] # c points: - symbol: O # 1 coordinates: [ 0.098552710000000, 0.449150190000000, 0.157533760000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.598552710000000, 0.449150190000000, 0.157533760000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.098552710000000, 0.449150190000000, 0.657533760000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.598552710000000, 0.449150190000000, 0.657533760000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.151447290000000, 0.550849810000000, 0.407533760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.651447290000000, 0.550849810000000, 0.407533760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.151447290000000, 0.550849810000000, 0.907533760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.651447290000000, 0.550849810000000, 0.907533760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.348552710000000, 0.050849810000000, 0.092466240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.848552710000000, 0.050849810000000, 0.092466240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.348552710000000, 0.050849810000000, 0.592466240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.848552710000000, 0.050849810000000, 0.592466240000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.401447290000000, 0.949150190000000, 0.342466240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.901447290000000, 0.949150190000000, 0.342466240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.401447290000000, 0.949150190000000, 0.842466240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.901447290000000, 0.949150190000000, 0.842466240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.401447290000000, 0.550849810000000, 0.342466240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.901447290000000, 0.550849810000000, 0.342466240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.401447290000000, 0.550849810000000, 0.842466240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.901447290000000, 0.550849810000000, 0.842466240000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.348552710000000, 0.449150190000000, 0.092466240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.848552710000000, 0.449150190000000, 0.092466240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.348552710000000, 0.449150190000000, 0.592466240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.848552710000000, 0.449150190000000, 0.592466240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.151447290000000, 0.949150190000000, 0.407533760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.651447290000000, 0.949150190000000, 0.407533760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.151447290000000, 0.949150190000000, 0.907533760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.651447290000000, 0.949150190000000, 0.907533760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.098552710000000, 0.050849810000000, 0.157533760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.598552710000000, 0.050849810000000, 0.157533760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.098552710000000, 0.050849810000000, 0.657533760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.598552710000000, 0.050849810000000, 0.657533760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.014962325000000, 0.250000000000000, 0.447303080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.514962325000000, 0.250000000000000, 0.447303080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.014962325000000, 0.250000000000000, 0.947303080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.514962325000000, 0.250000000000000, 0.947303080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.235037675000000, 0.750000000000000, 0.197303080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.735037675000000, 0.750000000000000, 0.197303080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.235037675000000, 0.750000000000000, 0.697303080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.735037675000000, 0.750000000000000, 0.697303080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.264962325000000, 0.250000000000000, 0.302696920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.764962325000000, 0.250000000000000, 0.302696920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.264962325000000, 0.250000000000000, 0.802696920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.764962325000000, 0.250000000000000, 0.802696920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.485037675000000, 0.750000000000000, 0.052696920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.985037675000000, 0.750000000000000, 0.052696920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.485037675000000, 0.750000000000000, 0.552696920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.985037675000000, 0.750000000000000, 0.552696920000000 ] mass: 15.999400 reduced_to: 45 - symbol: Rh # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 54 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 59 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 60 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Pr # 65 coordinates: [ 0.288474410000000, 0.750000000000000, 0.487079230000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 66 coordinates: [ 0.788474410000000, 0.750000000000000, 0.487079230000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 67 coordinates: [ 0.288474410000000, 0.750000000000000, 0.987079230000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 68 coordinates: [ 0.788474410000000, 0.750000000000000, 0.987079230000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 69 coordinates: [ 0.461525590000000, 0.250000000000000, 0.237079230000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 70 coordinates: [ 0.961525590000000, 0.250000000000000, 0.237079230000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 71 coordinates: [ 0.461525590000000, 0.250000000000000, 0.737079230000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 72 coordinates: [ 0.961525590000000, 0.250000000000000, 0.737079230000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 73 coordinates: [ 0.038474410000000, 0.750000000000000, 0.262920770000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 74 coordinates: [ 0.538474410000000, 0.750000000000000, 0.262920770000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 75 coordinates: [ 0.038474410000000, 0.750000000000000, 0.762920770000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 76 coordinates: [ 0.538474410000000, 0.750000000000000, 0.762920770000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 77 coordinates: [ 0.211525590000000, 0.250000000000000, 0.012920770000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 78 coordinates: [ 0.711525590000000, 0.250000000000000, 0.012920770000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 79 coordinates: [ 0.211525590000000, 0.250000000000000, 0.512920770000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 80 coordinates: [ 0.711525590000000, 0.250000000000000, 0.512920770000000 ] mass: 140.907650 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.336007090000000, 0.012391730000000, -0.762185970000000 ] - [ 0.053383570000000, -1.451389730000000, -0.260863410000000 ] - [ -0.909427860000000, -0.359056110000000, -1.985932960000000 ]- # 2 (O) - [ -2.336007090000000, 0.012391730000000, 0.762185970000000 ] - [ 0.053383570000000, -1.451389730000000, 0.260863410000000 ] - [ 0.909427860000000, 0.359056110000000, -1.985932960000000 ]- # 3 (O) - [ -2.336007090000000, -0.012391730000000, 0.762185970000000 ] - [ -0.053383570000000, -1.451389730000000, -0.260863410000000 ] - [ 0.909427860000000, -0.359056110000000, -1.985932960000000 ]- # 4 (O) - [ -2.336007090000000, -0.012391730000000, -0.762185970000000 ] - [ -0.053383570000000, -1.451389730000000, 0.260863410000000 ] - [ -0.909427860000000, 0.359056110000000, -1.985932960000000 ]- # 5 (O) - [ -2.336007090000000, 0.012391730000000, -0.762185970000000 ] - [ 0.053383570000000, -1.451389730000000, -0.260863410000000 ] - [ -0.909427860000000, -0.359056110000000, -1.985932960000000 ]- # 6 (O) - [ -2.336007090000000, 0.012391730000000, 0.762185970000000 ] - [ 0.053383570000000, -1.451389730000000, 0.260863410000000 ] - [ 0.909427860000000, 0.359056110000000, -1.985932960000000 ]- # 7 (O) - [ -2.336007090000000, -0.012391730000000, 0.762185970000000 ] - [ -0.053383570000000, -1.451389730000000, -0.260863410000000 ] - [ 0.909427860000000, -0.359056110000000, -1.985932960000000 ]- # 8 (O) - [ -2.336007090000000, -0.012391730000000, -0.762185970000000 ] - [ -0.053383570000000, -1.451389730000000, 0.260863410000000 ] - [ -0.909427860000000, 0.359056110000000, -1.985932960000000 ]- # 9 (O) - [ -1.258230670000000, 0.000000000000000, -0.565794680000000 ] - [ 0.000000000000000, -3.049194340000000, 0.000000000000000 ] - [ -0.738902940000000, 0.000000000000000, -1.395956140000000 ]- # 10 (O) - [ -1.258230670000000, 0.000000000000000, 0.565794680000000 ] - [ 0.000000000000000, -3.049194340000000, 0.000000000000000 ] - [ 0.738902940000000, 0.000000000000000, -1.395956140000000 ]- # 11 (O) - [ -1.258230670000000, 0.000000000000000, 0.565794680000000 ] - [ 0.000000000000000, -3.049194340000000, 0.000000000000000 ] - [ 0.738902940000000, 0.000000000000000, -1.395956140000000 ]- # 12 (O) - [ -1.258230670000000, 0.000000000000000, -0.565794680000000 ] - [ 0.000000000000000, -3.049194340000000, 0.000000000000000 ] - [ -0.738902940000000, 0.000000000000000, -1.395956140000000 ]- # 13 (Rh) - [ 1.657814750000000, -0.243246840000000, 1.102498490000000 ] - [ -0.699574080000000, 1.761451620000000, 0.999315720000000 ] - [ -0.421378220000000, -1.021265830000000, 0.866777960000000 ]- # 14 (Rh) - [ 1.657814750000000, -0.243246840000000, -1.102498490000000 ] - [ -0.699574080000000, 1.761451620000000, -0.999315720000000 ] - [ 0.421378220000000, 1.021265830000000, 0.866777960000000 ]- # 15 (Rh) - [ 1.657814750000000, 0.243246840000000, -1.102498490000000 ] - [ 0.699574080000000, 1.761451620000000, 0.999315720000000 ] - [ 0.421378220000000, -1.021265830000000, 0.866777960000000 ]- # 16 (Rh) - [ 1.657814750000000, 0.243246840000000, 1.102498490000000 ] - [ 0.699574080000000, 1.761451620000000, -0.999315720000000 ] - [ -0.421378220000000, 1.021265830000000, 0.866777960000000 ]- # 17 (Pr) - [ 4.272430100000000, 0.000000000000000, -0.002294960000000 ] - [ 0.000000000000000, 4.190522180000000, 0.000000000000000 ] - [ 0.332618830000000, 0.000000000000000, 4.501044080000000 ]- # 18 (Pr) - [ 4.272430100000000, 0.000000000000000, 0.002294960000000 ] - [ 0.000000000000000, 4.190522180000000, 0.000000000000000 ] - [ -0.332618830000000, 0.000000000000000, 4.501044080000000 ]- # 19 (Pr) - [ 4.272430100000000, 0.000000000000000, 0.002294960000000 ] - [ 0.000000000000000, 4.190522180000000, 0.000000000000000 ] - [ -0.332618830000000, 0.000000000000000, 4.501044080000000 ]- # 20 (Pr) - [ 4.272430100000000, 0.000000000000000, -0.002294960000000 ] - [ 0.000000000000000, 4.190522180000000, 0.000000000000000 ] - [ 0.332618830000000, 0.000000000000000, 4.501044080000000 ]dielectric_constant: - [ 14.496017770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.186731360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 13.237408370000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1320686700000000, -0.0341845600000000, -0.0305688000000000 ] - [ 0.0011183600000000, 0.0008702200000000, 0.0013308200000000 ] - [ -0.0001579100000000, 0.0010696500000000, 0.0012011300000000 ] - [ 0.0003790400000000, 0.0004613200000000, 0.0017649700000000 ] - [ -0.0021989500000000, -0.0021184000000000, 0.0002123800000000 ] - [ 0.0001736500000000, -0.0007932300000000, 0.0015875800000000 ] - [ -0.0021589500000000, 0.0001446700000000, -0.0043912800000000 ] - [ 0.0001682600000000, -0.0008113100000000, 0.0015331600000000 ] - [ 0.0012731900000000, -0.0020753300000000, -0.0002645800000000 ] - [ 0.0012721400000000, 0.0000239400000000, -0.0001575900000000 ] - [ 0.0004015800000000, -0.0010225300000000, -0.0014484400000000 ] - [ 0.0004040300000000, -0.0009453700000000, -0.0014660000000000 ] - [ -0.0004950600000000, 0.0012854400000000, -0.0013980900000000 ] - [ 0.0014128300000000, 0.0037054800000000, -0.0032067600000000 ] - [ -0.0003742000000000, 0.0010315000000000, -0.0014175500000000 ] - [ -0.0003641400000000, 0.0004899400000000, -0.0013036800000000 ] - [ 0.0063988100000000, -0.0006780100000000, 0.0061786700000000 ] - [ 0.0034376500000000, -0.0028297800000000, -0.0058574500000000 ] - [ -0.0002610300000000, -0.0009855500000000, -0.0013327300000000 ] - [ -0.0015914800000000, -0.0053136100000000, 0.0052364200000000 ] - [ 0.0026887500000000, 0.0022351300000000, -0.0008836300000000 ] - [ 0.0026280000000000, 0.0000015000000000, 0.0020410100000000 ] - [ 0.0001647100000000, 0.0007851100000000, -0.0017665100000000 ] - [ 0.0001614300000000, 0.0007353800000000, -0.0010921400000000 ] - [ -0.0013355400000000, 0.0006675500000000, 0.0007646300000000 ] - [ 0.0002374200000000, 0.0009579900000000, 0.0014028300000000 ] - [ -0.0013379200000000, -0.0002664100000000, 0.0007623900000000 ] - [ 0.0002391800000000, 0.0009095100000000, 0.0015022100000000 ] - [ -0.0031181500000000, -0.0008274900000000, 0.0026242000000000 ] - [ 0.0010757700000000, -0.0008070000000000, 0.0013116700000000 ] - [ -0.0002183600000000, -0.0009948900000000, 0.0012452900000000 ] - [ 0.0006666600000000, -0.0010563800000000, 0.0014347200000000 ] - [ -0.0020609200000000, -0.0000665700000000, -0.0045350300000000 ] - [ -0.0004321800000000, -0.0002795100000000, -0.0018024300000000 ] - [ -0.0018083500000000, -0.0007439000000000, -0.0012387800000000 ] - [ -0.0002922400000000, 0.0000087000000000, -0.0013538500000000 ] - [ 0.0010357500000000, 0.0003319200000000, -0.0007500100000000 ] - [ 0.0016023600000000, 0.0000481000000000, -0.0019555800000000 ] - [ 0.0002085800000000, 0.0000351200000000, -0.0011442300000000 ] - [ 0.0010259000000000, 0.0003528500000000, -0.0019547000000000 ] - [ 0.0001002100000000, -0.0001459500000000, 0.0027656700000000 ] - [ 0.0027418600000000, -0.0006530200000000, 0.0009194100000000 ] - [ -0.0003402800000000, 0.0009461000000000, -0.0013528300000000 ] - [ -0.0008630400000000, 0.0001545100000000, 0.0015654200000000 ] - [ 0.0008778000000000, 0.0000174200000000, 0.0014154900000000 ] - [ 0.0004554600000000, -0.0011865800000000, 0.0014681500000000 ] - [ 0.0010519300000000, -0.0000675100000000, 0.0020332900000000 ] - [ 0.0005623100000000, -0.0000592300000000, 0.0015125500000000 ] - [ 0.0354808600000000, 0.0066009600000000, 0.0195068300000000 ] - [ -0.0003232100000000, 0.0001734100000000, 0.0002105900000000 ] - [ 0.0009883900000000, 0.0013111700000000, 0.0005385600000000 ] - [ 0.0006743500000000, 0.0028871800000000, -0.0019421100000000 ] - [ 0.0576146400000000, 0.0167264600000000, 0.0217445500000000 ] - [ -0.0009923600000000, -0.0004161800000000, -0.0003851800000000 ] - [ -0.0006385900000000, 0.0000320400000000, 0.0000267700000000 ] - [ -0.0000113000000000, -0.0016199100000000, 0.0028609300000000 ] - [ 0.0009697100000000, 0.0010060300000000, 0.0005894200000000 ] - [ -0.0013300100000000, -0.0004900000000000, -0.0003769300000000 ] - [ 0.0001199500000000, 0.0006246700000000, 0.0002775500000000 ] - [ -0.0002630900000000, 0.0000620700000000, 0.0000122800000000 ] - [ 0.0002593600000000, -0.0001448300000000, -0.0003117900000000 ] - [ -0.0005957100000000, -0.0001011600000000, 0.0001879300000000 ] - [ 0.0008135800000000, -0.0004020700000000, 0.0008717700000000 ] - [ -0.0004156500000000, 0.0000135900000000, -0.0000842700000000 ] - [ 0.0016196500000000, -0.0016129400000000, -0.0012967000000000 ] - [ -0.0014728900000000, 0.0000238800000000, 0.0013023300000000 ] - [ -0.0011011500000000, -0.0013472400000000, 0.0011562900000000 ] - [ -0.0020425100000000, 0.0010038700000000, 0.0006548600000000 ] - [ -0.0012518400000000, 0.0016666200000000, 0.0009968900000000 ] - [ 0.0198593000000000, 0.0184785000000000, -0.0117189500000000 ] - [ -0.0000687600000000, 0.0006112100000000, -0.0000789700000000 ] - [ 0.0008709900000000, -0.0011688800000000, -0.0003493100000000 ] - [ 0.0040057800000000, 0.0014575500000000, -0.0013880300000000 ] - [ -0.0030608000000000, -0.0015496900000000, 0.0007947200000000 ] - [ 0.0025644700000000, 0.0011794800000000, -0.0007679200000000 ] - [ -0.0007852700000000, -0.0004286400000000, -0.0007778800000000 ] - [ 0.0067339100000000, -0.0036509400000000, -0.0028264600000000 ] - [ -0.0013412800000000, -0.0002406500000000, -0.0007373400000000 ] - [ 0.0018879700000000, 0.0005486200000000, -0.0006408500000000 ] - [ -0.0012547700000000, 0.0004089300000000, 0.0007790500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1310348900000000, 0.0358569200000000, 0.0319997800000000 ] - [ -0.0004680300000000, 0.0010060900000000, 0.0014443500000000 ] - [ 0.0008136200000000, 0.0008088400000000, 0.0015871800000000 ] - [ 0.0003088500000000, 0.0014155400000000, 0.0010636400000000 ] - [ 0.0014593400000000, 0.0001813300000000, 0.0024565900000000 ] - [ -0.0008180500000000, -0.0010905500000000, 0.0011937000000000 ] - [ 0.0014999200000000, -0.0020142700000000, 0.0071806600000000 ] - [ -0.0008213400000000, -0.0010622500000000, 0.0012658300000000 ] - [ -0.0006204500000000, 0.0001957700000000, -0.0025172400000000 ] - [ -0.0006201300000000, -0.0019014500000000, -0.0026281500000000 ] - [ 0.0002453900000000, -0.0008539500000000, -0.0013328400000000 ] - [ 0.0002485000000000, -0.0009309000000000, -0.0013147000000000 ] - [ -0.0001595300000000, 0.0006001200000000, -0.0013848700000000 ] - [ -0.0020484600000000, -0.0018939900000000, 0.0004379200000000 ] - [ -0.0002778300000000, 0.0008452100000000, -0.0013667400000000 ] - [ -0.0002814500000000, 0.0013863100000000, -0.0014771100000000 ] - [ -0.0066952200000000, -0.0011737400000000, -0.0086971300000000 ] - [ -0.0041114400000000, 0.0009847100000000, 0.0031300200000000 ] - [ -0.0003832700000000, -0.0008892700000000, -0.0014495200000000 ] - [ 0.0008923000000000, 0.0034594000000000, -0.0081727700000000 ] - [ -0.0020033800000000, -0.0003553800000000, -0.0019022300000000 ] - [ -0.0020674500000000, 0.0018776500000000, -0.0049217300000000 ] - [ 0.0004687000000000, 0.0010972500000000, -0.0010100400000000 ] - [ 0.0004632800000000, 0.0011325400000000, -0.0016773300000000 ] - [ 0.0006818700000000, 0.0012084600000000, 0.0020147100000000 ] - [ -0.0008854700000000, 0.0009212700000000, 0.0013806700000000 ] - [ 0.0006775500000000, 0.0021245200000000, 0.0020132200000000 ] - [ -0.0008848500000000, 0.0009653800000000, 0.0012817900000000 ] - [ 0.0037646600000000, -0.0010147400000000, 0.0001509100000000 ] - [ -0.0004255800000000, -0.0010660300000000, 0.0014709700000000 ] - [ 0.0008673200000000, -0.0008824200000000, 0.0015388300000000 ] - [ -0.0000153100000000, -0.0008227300000000, 0.0013494700000000 ] - [ 0.0005882300000000, 0.0000665300000000, 0.0013282300000000 ] - [ -0.0010523900000000, 0.0002751300000000, -0.0014089000000000 ] - [ 0.0003409200000000, 0.0007224300000000, -0.0019189000000000 ] - [ -0.0011896000000000, -0.0000046000000000, -0.0018561900000000 ] - [ 0.0004325500000000, -0.0003832900000000, -0.0024532300000000 ] - [ -0.0001144000000000, -0.0000527600000000, -0.0012568800000000 ] - [ 0.0012697300000000, -0.0000327000000000, -0.0020612200000000 ] - [ 0.0004541000000000, -0.0003487300000000, -0.0012561200000000 ] - [ -0.0015949000000000, 0.0001265200000000, 0.0004501300000000 ] - [ -0.0042066600000000, 0.0006575900000000, 0.0022702900000000 ] - [ -0.0011436400000000, -0.0009365300000000, 0.0045529100000000 ] - [ -0.0006222700000000, -0.0001511300000000, 0.0016404500000000 ] - [ 0.0006005100000000, -0.0000188500000000, 0.0017892200000000 ] - [ 0.0010271200000000, 0.0011625200000000, 0.0017549800000000 ] - [ 0.0004339200000000, 0.0000698100000000, 0.0011869300000000 ] - [ 0.0009236600000000, 0.0000614400000000, 0.0016997000000000 ] - [ -0.0362587300000000, -0.0062773500000000, -0.0203228900000000 ] - [ 0.0003222100000000, -0.0001756900000000, -0.0002195200000000 ] - [ -0.0010012900000000, -0.0012920700000000, -0.0005247300000000 ] - [ -0.0006875000000000, -0.0028231700000000, 0.0018563000000000 ] - [ -0.0547812600000000, -0.0158470600000000, -0.0198599800000000 ] - [ 0.0009878200000000, 0.0004369800000000, 0.0003889500000000 ] - [ 0.0006493600000000, -0.0000530900000000, -0.0000235100000000 ] - [ 0.0000415900000000, 0.0015823900000000, -0.0028683400000000 ] - [ -0.0009777000000000, -0.0009869000000000, -0.0005881500000000 ] - [ 0.0013334600000000, 0.0004852000000000, 0.0003790100000000 ] - [ -0.0001181900000000, -0.0006207700000000, -0.0002761700000000 ] - [ 0.0002603600000000, -0.0000626500000000, -0.0000134800000000 ] - [ -0.0002527300000000, 0.0001503900000000, 0.0003009900000000 ] - [ 0.0005952800000000, 0.0001017200000000, -0.0001869800000000 ] - [ -0.0008155200000000, 0.0004027300000000, -0.0008746600000000 ] - [ 0.0004127700000000, -0.0000150000000000, 0.0000811600000000 ] - [ -0.0021084700000000, 0.0015896000000000, 0.0018497000000000 ] - [ 0.0009487000000000, -0.0000315100000000, -0.0007273800000000 ] - [ 0.0005986500000000, 0.0013508300000000, -0.0005920700000000 ] - [ 0.0014932800000000, -0.0010047000000000, -0.0000783900000000 ] - [ 0.0017779300000000, -0.0016358100000000, -0.0004089300000000 ] - [ -0.0200029000000000, -0.0193141400000000, 0.0128196000000000 ] - [ 0.0006021600000000, -0.0006051300000000, 0.0006537600000000 ] - [ -0.0003521500000000, 0.0011660900000000, 0.0008998600000000 ] - [ -0.0046158600000000, -0.0013121900000000, 0.0008914500000000 ] - [ 0.0025102500000000, 0.0015185300000000, -0.0013545600000000 ] - [ -0.0030915700000000, -0.0011668400000000, 0.0001636700000000 ] - [ 0.0002597100000000, 0.0004224600000000, 0.0001940100000000 ] - [ -0.0059948000000000, 0.0033926600000000, 0.0019932700000000 ] - [ 0.0018607000000000, 0.0002450800000000, 0.0001648100000000 ] - [ -0.0013571500000000, -0.0005498300000000, 0.0000680200000000 ] - [ 0.0017758000000000, -0.0003997500000000, -0.0013540400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0343974300000000, -0.0765882500000000, 0.0224917900000000 ] - [ 0.0002557100000000, 0.0007767600000000, 0.0013650200000000 ] - [ 0.0004556800000000, 0.0007549200000000, 0.0014856100000000 ] - [ -0.0001391000000000, 0.0002890300000000, 0.0020072100000000 ] - [ 0.0007529300000000, -0.0018939200000000, 0.0034713800000000 ] - [ -0.0002007700000000, -0.0009194500000000, 0.0014950700000000 ] - [ -0.0014691600000000, -0.0018885100000000, -0.0012076300000000 ] - [ -0.0001789800000000, -0.0009211100000000, 0.0018053500000000 ] - [ -0.0006337100000000, 0.0003681000000000, -0.0027601700000000 ] - [ 0.0014575100000000, 0.0003628300000000, -0.0001967200000000 ] - [ 0.0003326600000000, -0.0007903900000000, -0.0012019700000000 ] - [ 0.0004061900000000, -0.0007895600000000, -0.0012090800000000 ] - [ -0.0006642800000000, 0.0011630600000000, -0.0017383400000000 ] - [ -0.0031663100000000, 0.0054846700000000, -0.0015822800000000 ] - [ -0.0004154700000000, 0.0010788400000000, -0.0013929500000000 ] - [ 0.0001197700000000, 0.0011664500000000, -0.0011320800000000 ] - [ -0.0000971900000000, -0.0052154300000000, 0.0024808800000000 ] - [ -0.0022268500000000, -0.0019554700000000, 0.0004793900000000 ] - [ -0.0003722400000000, -0.0010201500000000, -0.0013231400000000 ] - [ -0.0046742100000000, -0.0054591900000000, -0.0010152500000000 ] - [ -0.0006099200000000, 0.0000430400000000, -0.0013421800000000 ] - [ 0.0016221200000000, 0.0000440100000000, -0.0001244700000000 ] - [ 0.0001296800000000, 0.0006848200000000, -0.0014155100000000 ] - [ 0.0001726900000000, 0.0006822800000000, -0.0013496500000000 ] - [ 0.0008825000000000, 0.0021135300000000, 0.0024595700000000 ] - [ -0.0002981200000000, 0.0011326000000000, 0.0011695800000000 ] - [ -0.0000536600000000, 0.0021066000000000, 0.0019476300000000 ] - [ -0.0003422000000000, 0.0011329000000000, 0.0015524900000000 ] - [ 0.0002424900000000, 0.0091219600000000, 0.0010901300000000 ] - [ 0.0001905800000000, -0.0009237700000000, 0.0011914500000000 ] - [ 0.0003815800000000, -0.0007648600000000, 0.0015337000000000 ] - [ 0.0004410100000000, -0.0009691000000000, 0.0013471000000000 ] - [ -0.0015751400000000, -0.0000158800000000, -0.0043448500000000 ] - [ -0.0006686100000000, -0.0000992500000000, -0.0019112600000000 ] - [ 0.0020658900000000, -0.0012074800000000, 0.0033491000000000 ] - [ -0.0008240000000000, -0.0000263000000000, -0.0015605400000000 ] - [ 0.0068139300000000, 0.0036365400000000, 0.0003200500000000 ] - [ 0.0006682900000000, 0.0000477500000000, -0.0015300200000000 ] - [ 0.0006131000000000, -0.0000819000000000, -0.0014252900000000 ] - [ 0.0006905800000000, 0.0001184600000000, -0.0017078800000000 ] - [ -0.0046833600000000, -0.0006391500000000, -0.0018366600000000 ] - [ 0.0046153400000000, -0.0006917900000000, -0.0002690900000000 ] - [ -0.0016015400000000, -0.0010145100000000, 0.0058367900000000 ] - [ -0.0005778700000000, -0.0000222300000000, 0.0018373800000000 ] - [ 0.0008195800000000, 0.0000061700000000, 0.0015583400000000 ] - [ -0.0025163800000000, 0.0011360700000000, -0.0037859100000000 ] - [ 0.0007581500000000, 0.0001138100000000, 0.0016580100000000 ] - [ 0.0007194700000000, -0.0000430400000000, 0.0018231900000000 ] - [ 0.0044801700000000, 0.0233199600000000, -0.0160742100000000 ] - [ 0.0000459800000000, 0.0000968800000000, -0.0003068400000000 ] - [ 0.0000932400000000, 0.0009074300000000, -0.0007423000000000 ] - [ -0.0002939500000000, 0.0001124600000000, -0.0021836500000000 ] - [ 0.0180125300000000, 0.0227146800000000, -0.0030147400000000 ] - [ -0.0001771500000000, 0.0005489400000000, 0.0002151600000000 ] - [ -0.0002410200000000, 0.0005845300000000, 0.0004622900000000 ] - [ 0.0021080600000000, -0.0000701800000000, -0.0001860600000000 ] - [ 0.0005930700000000, -0.0013119100000000, 0.0017271000000000 ] - [ -0.0001091700000000, -0.0009139400000000, 0.0008615200000000 ] - [ 0.0003256100000000, -0.0007456400000000, -0.0002942300000000 ] - [ -0.0001962000000000, -0.0000040200000000, -0.0000527200000000 ] - [ -0.0003433400000000, -0.0013285100000000, -0.0012894100000000 ] - [ 0.0003545600000000, 0.0000219200000000, -0.0002358600000000 ] - [ 0.0001552000000000, -0.0006261800000000, -0.0003147500000000 ] - [ -0.0000597000000000, -0.0000479900000000, 0.0001611300000000 ] - [ -0.0005121800000000, -0.0007025800000000, -0.0007125600000000 ] - [ -0.0002806300000000, -0.0005420500000000, 0.0003816800000000 ] - [ -0.0016277300000000, -0.0012709300000000, 0.0023345700000000 ] - [ 0.0001434500000000, -0.0007259000000000, -0.0000801800000000 ] - [ 0.0003810400000000, 0.0006033900000000, 0.0007284300000000 ] - [ 0.0139621400000000, 0.0225109300000000, -0.0075741100000000 ] - [ 0.0014796600000000, 0.0005445600000000, -0.0003549400000000 ] - [ -0.0005256900000000, 0.0004825100000000, -0.0001653500000000 ] - [ 0.0022754900000000, -0.0023879700000000, -0.0007069400000000 ] - [ -0.0008284500000000, -0.0005739800000000, -0.0000521200000000 ] - [ -0.0006419100000000, -0.0004420300000000, -0.0002703300000000 ] - [ 0.0000944300000000, -0.0005826400000000, -0.0006522400000000 ] - [ -0.0017462200000000, 0.0088739400000000, -0.0002239100000000 ] - [ -0.0003698000000000, 0.0003514800000000, -0.0010053700000000 ] - [ 0.0005952900000000, 0.0003171700000000, 0.0000597100000000 ] - [ -0.0003676800000000, 0.0006611800000000, 0.0011679500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0356217700000000, 0.0800075800000000, -0.0199435300000000 ] - [ 0.0003913200000000, 0.0011031500000000, 0.0014190400000000 ] - [ 0.0001946600000000, 0.0011265200000000, 0.0012996400000000 ] - [ 0.0008159300000000, 0.0016083600000000, 0.0007576300000000 ] - [ -0.0014077000000000, -0.0000125800000000, -0.0006527200000000 ] - [ -0.0004525000000000, -0.0009611700000000, 0.0012857900000000 ] - [ 0.0008290700000000, -0.0000073700000000, 0.0039681700000000 ] - [ -0.0004742700000000, -0.0009629800000000, 0.0009713800000000 ] - [ 0.0012906000000000, -0.0022445200000000, -0.0000244000000000 ] - [ -0.0008143400000000, -0.0022495700000000, -0.0025961700000000 ] - [ 0.0003178200000000, -0.0010862500000000, -0.0015811600000000 ] - [ 0.0002373100000000, -0.0010849300000000, -0.0015691000000000 ] - [ 0.0000196200000000, 0.0007142500000000, -0.0010392200000000 ] - [ 0.0024331300000000, -0.0035722200000000, -0.0011756700000000 ] - [ -0.0002291400000000, 0.0008002000000000, -0.0013962700000000 ] - [ -0.0007759700000000, 0.0007109400000000, -0.0016566000000000 ] - [ -0.0005924900000000, 0.0034102200000000, -0.0053104900000000 ] - [ 0.0015878400000000, 0.0000378900000000, -0.0032681500000000 ] - [ -0.0002760300000000, -0.0008601000000000, -0.0014623600000000 ] - [ 0.0040962200000000, 0.0036472000000000, -0.0017223300000000 ] - [ 0.0012671700000000, 0.0018375200000000, -0.0014214900000000 ] - [ -0.0009684100000000, 0.0018388300000000, -0.0026716000000000 ] - [ 0.0005280200000000, 0.0011998800000000, -0.0013628100000000 ] - [ 0.0004835600000000, 0.0011978900000000, -0.0014344500000000 ] - [ -0.0015070500000000, -0.0002180800000000, 0.0003538400000000 ] - [ -0.0003535700000000, 0.0007447400000000, 0.0016144100000000 ] - [ -0.0005938900000000, -0.0002248800000000, 0.0008290900000000 ] - [ -0.0003053500000000, 0.0007450000000000, 0.0012308800000000 ] - [ 0.0004303400000000, -0.0111107200000000, 0.0016778400000000 ] - [ 0.0004498000000000, -0.0009533600000000, 0.0015845000000000 ] - [ 0.0002689300000000, -0.0011114000000000, 0.0012584100000000 ] - [ 0.0002069800000000, -0.0009064500000000, 0.0014385500000000 ] - [ 0.0001033700000000, 0.0000222800000000, 0.0011531200000000 ] - [ -0.0008147900000000, 0.0001016000000000, -0.0012988900000000 ] - [ -0.0035768000000000, 0.0012151300000000, -0.0066771600000000 ] - [ -0.0006578900000000, 0.0000282300000000, -0.0016522100000000 ] - [ -0.0052180800000000, -0.0034850500000000, -0.0034966200000000 ] - [ 0.0008096600000000, -0.0000464400000000, -0.0016821000000000 ] - [ 0.0008688200000000, 0.0000814800000000, -0.0017878300000000 ] - [ 0.0007927500000000, -0.0001158600000000, -0.0015004300000000 ] - [ 0.0032650900000000, 0.0006676100000000, 0.0050957400000000 ] - [ -0.0061580200000000, 0.0007026000000000, 0.0034977000000000 ] - [ 0.0001259700000000, 0.0010209600000000, -0.0026633700000000 ] - [ -0.0009073200000000, 0.0000256300000000, 0.0013710200000000 ] - [ 0.0006676500000000, -0.0000071600000000, 0.0016542500000000 ] - [ 0.0039063800000000, -0.0010424200000000, 0.0068858100000000 ] - [ 0.0007244700000000, -0.0001128300000000, 0.0015523200000000 ] - [ 0.0007613800000000, 0.0000422800000000, 0.0013943800000000 ] - [ -0.0045120700000000, -0.0239934800000000, 0.0160669900000000 ] - [ -0.0000471700000000, -0.0000937500000000, 0.0003094500000000 ] - [ -0.0000946600000000, -0.0009097200000000, 0.0007465300000000 ] - [ 0.0002710800000000, -0.0001206600000000, 0.0022198300000000 ] - [ -0.0179383400000000, -0.0234215600000000, 0.0029909700000000 ] - [ 0.0001892300000000, -0.0005543300000000, -0.0002131000000000 ] - [ 0.0002353000000000, -0.0005900200000000, -0.0004611400000000 ] - [ -0.0021498200000000, 0.0000549300000000, 0.0002223000000000 ] - [ -0.0006119200000000, 0.0012709700000000, -0.0017537200000000 ] - [ 0.0001356900000000, 0.0009310400000000, -0.0008423900000000 ] - [ -0.0003288700000000, 0.0007525200000000, 0.0002957600000000 ] - [ 0.0002030400000000, 0.0000050500000000, 0.0000527700000000 ] - [ 0.0003422100000000, 0.0013069200000000, 0.0013267500000000 ] - [ -0.0003606300000000, -0.0000192900000000, 0.0002384300000000 ] - [ -0.0001582000000000, 0.0006297100000000, 0.0002943100000000 ] - [ 0.0000595900000000, 0.0000487000000000, -0.0001660900000000 ] - [ -0.0000315600000000, 0.0007329400000000, 0.0012916800000000 ] - [ -0.0002318300000000, 0.0005611800000000, 0.0001819800000000 ] - [ 0.0010660400000000, 0.0012747600000000, -0.0017181000000000 ] - [ -0.0006755100000000, 0.0007646800000000, 0.0006806300000000 ] - [ 0.0001448400000000, -0.0006253100000000, -0.0001551000000000 ] - [ -0.0142763400000000, -0.0231124400000000, 0.0085801500000000 ] - [ -0.0009677300000000, -0.0005587200000000, 0.0009375000000000 ] - [ 0.0010607000000000, -0.0005095300000000, 0.0007272700000000 ] - [ -0.0028223000000000, 0.0028209100000000, 0.0002773100000000 ] - [ 0.0003105600000000, 0.0005957300000000, -0.0005341100000000 ] - [ 0.0001323100000000, 0.0004630000000000, -0.0003073800000000 ] - [ -0.0006236900000000, 0.0005963000000000, 0.0000814000000000 ] - [ 0.0025541000000000, -0.0091917500000000, -0.0006536800000000 ] - [ 0.0008929200000000, -0.0003643800000000, 0.0004401400000000 ] - [ -0.0000820700000000, -0.0003303000000000, -0.0006414600000000 ] - [ 0.0009031200000000, -0.0006757600000000, -0.0017622600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0303265000000000, 0.0217675500000000, -0.1079900300000000 ] - [ 0.0002660900000000, 0.0009133900000000, 0.0005701700000000 ] - [ 0.0001336200000000, 0.0010300200000000, 0.0022587900000000 ] - [ 0.0006495400000000, 0.0015654700000000, 0.0014436900000000 ] - [ 0.0055375100000000, 0.0017081200000000, 0.0066256600000000 ] - [ -0.0004627000000000, -0.0013535200000000, 0.0012996400000000 ] - [ 0.0008126600000000, -0.0029872600000000, 0.0064691200000000 ] - [ -0.0005261100000000, -0.0010461400000000, 0.0012955600000000 ] - [ -0.0009026900000000, 0.0002526200000000, -0.0031875300000000 ] - [ -0.0008062700000000, -0.0023115200000000, -0.0032084000000000 ] - [ 0.0003997700000000, -0.0007583600000000, -0.0009361600000000 ] - [ 0.0003819300000000, -0.0007499900000000, -0.0009389800000000 ] - [ -0.0003341400000000, 0.0012886500000000, -0.0013507700000000 ] - [ -0.0021424100000000, 0.0011552900000000, -0.0002822000000000 ] - [ -0.0003500100000000, 0.0009368200000000, -0.0014890600000000 ] - [ -0.0002374600000000, 0.0006790200000000, -0.0016719000000000 ] - [ 0.0071711000000000, 0.0029715000000000, -0.0019675400000000 ] - [ -0.0048309300000000, 0.0009348700000000, 0.0021808200000000 ] - [ -0.0002666400000000, -0.0008682600000000, -0.0015761100000000 ] - [ 0.0062515800000000, -0.0005769400000000, 0.0009185700000000 ] - [ -0.0031436700000000, -0.0003371500000000, -0.0042664600000000 ] - [ -0.0001570500000000, 0.0009062300000000, -0.0042212300000000 ] - [ 0.0000332900000000, 0.0008943000000000, -0.0008687000000000 ] - [ 0.0007064900000000, 0.0009688400000000, -0.0008747200000000 ] - [ 0.0002980100000000, 0.0014952400000000, 0.0018050100000000 ] - [ -0.0004345100000000, 0.0010998900000000, 0.0014843200000000 ] - [ 0.0002966500000000, 0.0019859900000000, 0.0018069600000000 ] - [ -0.0003381300000000, 0.0007172200000000, 0.0014853000000000 ] - [ 0.0015563900000000, -0.0006242100000000, -0.0009817300000000 ] - [ 0.0002440800000000, -0.0007419400000000, 0.0009227800000000 ] - [ 0.0001808800000000, -0.0010763800000000, 0.0020629800000000 ] - [ 0.0003662800000000, -0.0008936500000000, 0.0016370400000000 ] - [ -0.0003971100000000, -0.0002969300000000, 0.0006130000000000 ] - [ -0.0005938800000000, -0.0000347900000000, -0.0015156300000000 ] - [ 0.0017678700000000, 0.0002956500000000, 0.0000291200000000 ] - [ -0.0010319300000000, -0.0000049200000000, -0.0016699600000000 ] - [ 0.0012014400000000, -0.0004473500000000, -0.0043107400000000 ] - [ 0.0009987300000000, -0.0000954200000000, -0.0020203500000000 ] - [ 0.0002334600000000, -0.0001265100000000, -0.0010173800000000 ] - [ 0.0008420000000000, 0.0001654500000000, -0.0010998500000000 ] - [ 0.0017862700000000, 0.0003753600000000, 0.0023172500000000 ] - [ -0.0031346400000000, 0.0002725800000000, 0.0028610300000000 ] - [ -0.0011417200000000, -0.0009385500000000, 0.0041607000000000 ] - [ -0.0009569800000000, 0.0001796500000000, 0.0010472700000000 ] - [ 0.0003554900000000, 0.0000186900000000, 0.0013198900000000 ] - [ 0.0003762400000000, -0.0001273100000000, -0.0000556400000000 ] - [ 0.0011530900000000, -0.0001921900000000, 0.0018695600000000 ] - [ 0.0009299300000000, -0.0000376400000000, 0.0022971000000000 ] - [ 0.0182855300000000, -0.0143228300000000, 0.0548869200000000 ] - [ 0.0009802500000000, 0.0000515700000000, -0.0001223200000000 ] - [ -0.0003041800000000, -0.0011014200000000, -0.0024794700000000 ] - [ 0.0023790300000000, 0.0006403200000000, -0.0002005800000000 ] - [ 0.0110525000000000, -0.0066294900000000, 0.0321034000000000 ] - [ 0.0003257200000000, 0.0006485700000000, 0.0010678600000000 ] - [ 0.0007085100000000, 0.0003876200000000, 0.0002720000000000 ] - [ -0.0014980400000000, -0.0030455300000000, 0.0013585800000000 ] - [ -0.0016628600000000, 0.0010117600000000, 0.0003652200000000 ] - [ 0.0006141500000000, 0.0004000400000000, 0.0002413000000000 ] - [ 0.0004151200000000, -0.0005078400000000, -0.0004684900000000 ] - [ -0.0000381800000000, -0.0000041200000000, -0.0000484600000000 ] - [ -0.0008169200000000, -0.0011308300000000, 0.0006220100000000 ] - [ 0.0004547100000000, -0.0000252500000000, -0.0000768000000000 ] - [ -0.0003952400000000, 0.0006913900000000, -0.0007489300000000 ] - [ -0.0000873600000000, -0.0001132100000000, -0.0001464700000000 ] - [ -0.0003505900000000, -0.0011257700000000, -0.0013888800000000 ] - [ 0.0004652900000000, 0.0000004200000000, -0.0012283600000000 ] - [ 0.0010416400000000, 0.0012105400000000, 0.0007663600000000 ] - [ -0.0014340300000000, 0.0015218300000000, 0.0024460900000000 ] - [ 0.0001197700000000, 0.0009761100000000, 0.0015089600000000 ] - [ -0.0084017900000000, -0.0074656300000000, 0.0065807600000000 ] - [ 0.0004433500000000, -0.0001038600000000, -0.0001726200000000 ] - [ 0.0007923500000000, -0.0016601600000000, -0.0018379400000000 ] - [ -0.0007759100000000, -0.0034046800000000, 0.0019555500000000 ] - [ -0.0012116300000000, -0.0008551500000000, 0.0004336700000000 ] - [ 0.0010978500000000, 0.0015379300000000, -0.0018855700000000 ] - [ -0.0007470300000000, 0.0003814000000000, -0.0003601700000000 ] - [ -0.0044256700000000, 0.0041940200000000, 0.0059663200000000 ] - [ 0.0002509900000000, -0.0003253100000000, 0.0012172900000000 ] - [ -0.0002831600000000, 0.0005831800000000, -0.0021170400000000 ] - [ 0.0005909700000000, -0.0003670800000000, -0.0017904500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0322439400000000, -0.0206830400000000, 0.1128107100000000 ] - [ 0.0003806400000000, 0.0009672400000000, 0.0022119400000000 ] - [ 0.0005172400000000, 0.0008440000000000, 0.0005189000000000 ] - [ -0.0000520000000000, 0.0003158700000000, 0.0012971000000000 ] - [ -0.0060344600000000, -0.0034692200000000, -0.0036417800000000 ] - [ -0.0001932800000000, -0.0005212000000000, 0.0014956900000000 ] - [ -0.0014321300000000, 0.0011383700000000, -0.0037947200000000 ] - [ -0.0001328900000000, -0.0008358200000000, 0.0014943300000000 ] - [ 0.0015669400000000, -0.0021470100000000, 0.0004374300000000 ] - [ 0.0014457000000000, 0.0004243700000000, 0.0004167300000000 ] - [ 0.0002497900000000, -0.0011185600000000, -0.0018468300000000 ] - [ 0.0002665200000000, -0.0011299800000000, -0.0018477400000000 ] - [ -0.0003174500000000, 0.0005891900000000, -0.0014354900000000 ] - [ 0.0015034700000000, 0.0007485200000000, -0.0025148500000000 ] - [ -0.0002995400000000, 0.0009398100000000, -0.0012943700000000 ] - [ -0.0004141100000000, 0.0012035900000000, -0.0011057600000000 ] - [ -0.0077082100000000, -0.0048212900000000, -0.0008283600000000 ] - [ 0.0041559300000000, -0.0028130500000000, -0.0049834700000000 ] - [ -0.0003821500000000, -0.0010071900000000, -0.0012032400000000 ] - [ -0.0071553200000000, -0.0012856600000000, -0.0039727400000000 ] - [ 0.0038170400000000, 0.0022098300000000, 0.0014643900000000 ] - [ 0.0008613500000000, 0.0009852900000000, 0.0015088900000000 ] - [ 0.0006176400000000, 0.0009801600000000, -0.0019143400000000 ] - [ -0.0000493600000000, 0.0009156800000000, -0.0019211600000000 ] - [ -0.0009546400000000, 0.0003771700000000, 0.0009714400000000 ] - [ -0.0002148700000000, 0.0007779500000000, 0.0012988400000000 ] - [ -0.0009530700000000, -0.0001189600000000, 0.0009713800000000 ] - [ -0.0003133100000000, 0.0011625300000000, 0.0012968900000000 ] - [ -0.0009178000000000, -0.0012105700000000, 0.0037807300000000 ] - [ 0.0004041700000000, -0.0011345500000000, 0.0018646000000000 ] - [ 0.0004729300000000, -0.0008006800000000, 0.0007134700000000 ] - [ 0.0002814900000000, -0.0009854200000000, 0.0011436100000000 ] - [ -0.0010890700000000, 0.0002900800000000, -0.0038219400000000 ] - [ -0.0008899400000000, 0.0000388200000000, -0.0016913600000000 ] - [ -0.0033011300000000, -0.0003337400000000, -0.0032854200000000 ] - [ -0.0004469100000000, 0.0000073800000000, -0.0015389000000000 ] - [ 0.0002735000000000, 0.0004263600000000, 0.0011075800000000 ] - [ 0.0004823400000000, 0.0000937800000000, -0.0011841600000000 ] - [ 0.0012580500000000, 0.0001292700000000, -0.0021975800000000 ] - [ 0.0006337000000000, -0.0001671700000000, -0.0021156600000000 ] - [ -0.0032531300000000, -0.0003919600000000, 0.0008852600000000 ] - [ 0.0016759000000000, -0.0002769500000000, 0.0003505400000000 ] - [ -0.0003419400000000, 0.0009368100000000, -0.0009498600000000 ] - [ -0.0005290300000000, -0.0001810100000000, 0.0021670400000000 ] - [ 0.0011299800000000, -0.0000221000000000, 0.0018909600000000 ] - [ 0.0011402900000000, 0.0000973200000000, 0.0033041000000000 ] - [ 0.0003279900000000, 0.0001934400000000, 0.0013397600000000 ] - [ 0.0005501200000000, 0.0000382200000000, 0.0009028500000000 ] - [ -0.0201938500000000, 0.0150357700000000, -0.0571251700000000 ] - [ -0.0009754200000000, -0.0000499600000000, 0.0001254000000000 ] - [ 0.0003030300000000, 0.0010815200000000, 0.0024722700000000 ] - [ -0.0023698500000000, -0.0006798600000000, 0.0001917400000000 ] - [ -0.0105852500000000, 0.0068217800000000, -0.0315094400000000 ] - [ -0.0003252700000000, -0.0006647900000000, -0.0010714300000000 ] - [ -0.0007093500000000, -0.0003805600000000, -0.0002643800000000 ] - [ 0.0015845800000000, 0.0031102600000000, -0.0013483200000000 ] - [ 0.0016719700000000, -0.0010167400000000, -0.0003622500000000 ] - [ -0.0006178100000000, -0.0004016200000000, -0.0002479100000000 ] - [ -0.0004200700000000, 0.0005091600000000, 0.0004717800000000 ] - [ 0.0000416100000000, 0.0000038800000000, 0.0000471600000000 ] - [ 0.0008355800000000, 0.0011542500000000, -0.0006196500000000 ] - [ -0.0004593600000000, 0.0000280200000000, 0.0000789000000000 ] - [ 0.0003983000000000, -0.0006905900000000, 0.0007577600000000 ] - [ 0.0000875700000000, 0.0001135900000000, 0.0001504300000000 ] - [ -0.0001839000000000, 0.0011328300000000, 0.0019899400000000 ] - [ -0.0009952700000000, -0.0000021200000000, 0.0018188500000000 ] - [ -0.0015715400000000, -0.0012168300000000, -0.0002153600000000 ] - [ 0.0009291200000000, -0.0015471000000000, -0.0018970300000000 ] - [ 0.0004210700000000, -0.0009910900000000, -0.0009438800000000 ] - [ 0.0087413400000000, 0.0073105600000000, -0.0060585700000000 ] - [ 0.0000776000000000, 0.0001008900000000, 0.0007551500000000 ] - [ -0.0002715200000000, 0.0016898500000000, 0.0024418900000000 ] - [ 0.0001940900000000, 0.0035899900000000, -0.0024334800000000 ] - [ 0.0007008400000000, 0.0008598200000000, -0.0010132200000000 ] - [ -0.0016537600000000, -0.0015748900000000, 0.0013323800000000 ] - [ 0.0002263000000000, -0.0003822100000000, -0.0002152400000000 ] - [ 0.0052224400000000, -0.0044290500000000, -0.0068367100000000 ] - [ 0.0002801200000000, 0.0003210800000000, -0.0018060700000000 ] - [ 0.0007994900000000, -0.0005814500000000, 0.0015537800000000 ] - [ -0.0000638100000000, 0.0003697000000000, 0.0012252700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010003700000000, 0.0000992300000000, 0.0017451500000000 ] - [ 0.0006402900000000, 0.0010139900000000, 0.0015408800000000 ] - [ -0.0007596600000000, 0.0037794700000000, 0.0039451200000000 ] - [ 0.0007742000000000, 0.0008594100000000, 0.0011026900000000 ] - [ -0.0000311800000000, 0.0051183700000000, 0.0009307200000000 ] - [ 0.0005362200000000, -0.0010060200000000, 0.0011298300000000 ] - [ -0.0008595300000000, -0.0010660400000000, 0.0019071700000000 ] - [ -0.0000391700000000, -0.0009910200000000, 0.0012876600000000 ] - [ 0.0002040700000000, -0.0011063700000000, -0.0011750000000000 ] - [ 0.0007337800000000, -0.0000636700000000, -0.0009875500000000 ] - [ 0.0038225900000000, -0.0063727100000000, 0.0010313700000000 ] - [ 0.0011398300000000, 0.0030108400000000, -0.0038705300000000 ] - [ -0.0001875900000000, 0.0008620200000000, -0.0017810400000000 ] - [ -0.0005935700000000, 0.0041275400000000, -0.0017792200000000 ] - [ -0.0000171600000000, 0.0009226000000000, -0.0009768600000000 ] - [ -0.0005055100000000, 0.0009589800000000, -0.0012000200000000 ] - [ -0.0001875900000000, -0.0008620200000000, -0.0017810400000000 ] - [ -0.0005935700000000, -0.0041275400000000, -0.0017792200000000 ] - [ -0.0000171600000000, -0.0009226000000000, -0.0009768600000000 ] - [ -0.0005055100000000, -0.0009589800000000, -0.0012000200000000 ] - [ 0.0002040700000000, 0.0011063700000000, -0.0011750000000000 ] - [ 0.0007337800000000, 0.0000636700000000, -0.0009875500000000 ] - [ 0.0038225900000000, 0.0063727100000000, 0.0010313700000000 ] - [ 0.0011398300000000, -0.0030108400000000, -0.0038705300000000 ] - [ -0.0000311800000000, -0.0051183700000000, 0.0009307200000000 ] - [ 0.0005362200000000, 0.0010060200000000, 0.0011298300000000 ] - [ -0.0008595300000000, 0.0010660400000000, 0.0019071700000000 ] - [ -0.0000391700000000, 0.0009910200000000, 0.0012876600000000 ] - [ -0.0010003700000000, -0.0000992300000000, 0.0017451500000000 ] - [ 0.0006402900000000, -0.0010139900000000, 0.0015408800000000 ] - [ -0.0007596600000000, -0.0037794700000000, 0.0039451200000000 ] - [ 0.0007742000000000, -0.0008594100000000, 0.0011026900000000 ] - [ -0.0745931800000000, 0.0000000000000000, -0.0109966500000000 ] - [ 0.0005497600000000, 0.0000000000000000, -0.0013573600000000 ] - [ -0.0010913200000000, 0.0000000000000000, -0.0014082300000000 ] - [ -0.0005118900000000, 0.0000000000000000, -0.0012822400000000 ] - [ 0.0004992600000000, 0.0000000000000000, -0.0016257200000000 ] - [ 0.0008523800000000, 0.0000000000000000, -0.0017401900000000 ] - [ 0.0004973700000000, 0.0000000000000000, -0.0013134300000000 ] - [ 0.0008510000000000, 0.0000000000000000, -0.0018820600000000 ] - [ 0.0035819400000000, 0.0000000000000000, -0.0031929700000000 ] - [ 0.0035300000000000, 0.0000000000000000, 0.0046698600000000 ] - [ -0.0009633500000000, 0.0000000000000000, 0.0021419300000000 ] - [ -0.0009603300000000, 0.0000000000000000, 0.0017941600000000 ] - [ 0.0009185700000000, 0.0000000000000000, 0.0016047900000000 ] - [ 0.0006293400000000, 0.0000000000000000, 0.0015259900000000 ] - [ 0.0014681900000000, 0.0000000000000000, 0.0016276100000000 ] - [ -0.0055076200000000, 0.0000000000000000, 0.0066031200000000 ] - [ 0.0003300800000000, 0.0001919000000000, -0.0001655500000000 ] - [ -0.0002573100000000, 0.0001728200000000, -0.0001028200000000 ] - [ 0.0139746600000000, -0.0060150000000000, -0.0110042700000000 ] - [ -0.0016175900000000, 0.0002230600000000, 0.0009423100000000 ] - [ -0.0007574500000000, -0.0017015900000000, 0.0006488100000000 ] - [ 0.0000842200000000, 0.0008880700000000, -0.0004844000000000 ] - [ 0.0006897700000000, 0.0003791200000000, -0.0008670900000000 ] - [ -0.0005655700000000, -0.0002468100000000, 0.0006971700000000 ] - [ -0.0007574500000000, 0.0017015900000000, 0.0006488100000000 ] - [ 0.0000842200000000, -0.0008880700000000, -0.0004844000000000 ] - [ 0.0006897700000000, -0.0003791200000000, -0.0008670900000000 ] - [ -0.0005655700000000, 0.0002468100000000, 0.0006971700000000 ] - [ 0.0003300800000000, -0.0001919000000000, -0.0001655500000000 ] - [ -0.0002573100000000, -0.0001728200000000, -0.0001028200000000 ] - [ 0.0139746600000000, 0.0060150000000000, -0.0110042700000000 ] - [ -0.0016175900000000, -0.0002230600000000, 0.0009423100000000 ] - [ -0.0008496500000000, 0.0000000000000000, 0.0009452100000000 ] - [ -0.0015407900000000, 0.0000000000000000, 0.0005601300000000 ] - [ -0.0004106600000000, 0.0000000000000000, -0.0000838200000000 ] - [ -0.0002060800000000, 0.0000000000000000, -0.0001200200000000 ] - [ -0.0013404200000000, 0.0000000000000000, 0.0011332400000000 ] - [ 0.0057196800000000, 0.0000000000000000, 0.0075844700000000 ] - [ -0.0013055300000000, 0.0000000000000000, -0.0009231500000000 ] - [ 0.0030237700000000, 0.0000000000000000, 0.0018773900000000 ] - [ 0.0016896200000000, 0.0000000000000000, 0.0001608700000000 ] - [ -0.0011057700000000, 0.0000000000000000, 0.0000713900000000 ] - [ 0.0008262700000000, 0.0000000000000000, -0.0008874400000000 ] - [ -0.0011520200000000, 0.0000000000000000, -0.0007574000000000 ] - [ 0.0009848200000000, 0.0000000000000000, -0.0006585800000000 ] - [ -0.0004339600000000, 0.0000000000000000, -0.0009509900000000 ] - [ 0.0412613800000000, 0.0000000000000000, 0.0094275600000000 ] - [ -0.0063868700000000, 0.0000000000000000, 0.0024234700000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016468000000000, 0.0017779300000000, 0.0010523900000000 ] - [ 0.0000188400000000, 0.0008684900000000, 0.0012430300000000 ] - [ 0.0013905900000000, -0.0018632600000000, -0.0011227700000000 ] - [ -0.0001237400000000, 0.0010255200000000, 0.0016858100000000 ] - [ -0.0006320800000000, -0.0069130400000000, 0.0018584100000000 ] - [ -0.0011795700000000, -0.0008643200000000, 0.0016472000000000 ] - [ 0.0002011700000000, -0.0008115100000000, 0.0008812700000000 ] - [ -0.0006121800000000, -0.0008901500000000, 0.0014969200000000 ] - [ 0.0004461800000000, -0.0007784100000000, -0.0016025100000000 ] - [ -0.0000684000000000, -0.0017919600000000, -0.0017867600000000 ] - [ -0.0031270400000000, 0.0044003300000000, -0.0037790600000000 ] - [ -0.0005569000000000, -0.0049385500000000, 0.0011691900000000 ] - [ -0.0004638400000000, 0.0010140200000000, -0.0010048900000000 ] - [ -0.0000212300000000, -0.0022946000000000, -0.0010155400000000 ] - [ -0.0006337900000000, 0.0009572300000000, -0.0017999200000000 ] - [ -0.0001418900000000, 0.0009172600000000, -0.0015785700000000 ] - [ -0.0004638400000000, -0.0010140200000000, -0.0010048900000000 ] - [ -0.0000212300000000, 0.0022946000000000, -0.0010155400000000 ] - [ -0.0006337900000000, -0.0009572300000000, -0.0017999200000000 ] - [ -0.0001418900000000, -0.0009172600000000, -0.0015785700000000 ] - [ 0.0004461800000000, 0.0007784100000000, -0.0016025100000000 ] - [ -0.0000684000000000, 0.0017919600000000, -0.0017867600000000 ] - [ -0.0031270400000000, -0.0044003300000000, -0.0037790600000000 ] - [ -0.0005569000000000, 0.0049385500000000, 0.0011691900000000 ] - [ -0.0006320800000000, 0.0069130400000000, 0.0018584100000000 ] - [ -0.0011795700000000, 0.0008643200000000, 0.0016472000000000 ] - [ 0.0002011700000000, 0.0008115100000000, 0.0008812700000000 ] - [ -0.0006121800000000, 0.0008901500000000, 0.0014969200000000 ] - [ 0.0016468000000000, -0.0017779300000000, 0.0010523900000000 ] - [ 0.0000188400000000, -0.0008684900000000, 0.0012430300000000 ] - [ 0.0013905900000000, 0.0018632600000000, -0.0011227700000000 ] - [ -0.0001237400000000, -0.0010255200000000, 0.0016858100000000 ] - [ 0.0699181400000000, 0.0000000000000000, 0.0076787200000000 ] - [ -0.0020372700000000, 0.0000000000000000, -0.0018592400000000 ] - [ -0.0003961700000000, 0.0000000000000000, -0.0017920800000000 ] - [ -0.0009689000000000, 0.0000000000000000, -0.0019212600000000 ] - [ 0.0009791800000000, 0.0000000000000000, -0.0015798400000000 ] - [ 0.0006344600000000, 0.0000000000000000, -0.0014660800000000 ] - [ 0.0009775000000000, 0.0000000000000000, -0.0018963100000000 ] - [ 0.0006336500000000, 0.0000000000000000, -0.0013269300000000 ] - [ -0.0050215000000000, 0.0000000000000000, 0.0063136500000000 ] - [ -0.0050711900000000, 0.0000000000000000, -0.0015504400000000 ] - [ -0.0005243100000000, 0.0000000000000000, 0.0010766000000000 ] - [ -0.0005206400000000, 0.0000000000000000, 0.0014162500000000 ] - [ 0.0005648200000000, 0.0000000000000000, 0.0016023200000000 ] - [ 0.0008510600000000, 0.0000000000000000, 0.0016820200000000 ] - [ 0.0000173400000000, 0.0000000000000000, 0.0015811300000000 ] - [ 0.0068739800000000, 0.0000000000000000, -0.0032653000000000 ] - [ -0.0003284700000000, -0.0001945600000000, 0.0001659100000000 ] - [ 0.0002575900000000, -0.0001714900000000, 0.0001041900000000 ] - [ -0.0134006000000000, 0.0056363900000000, 0.0105136300000000 ] - [ 0.0016011900000000, -0.0002277600000000, -0.0009294500000000 ] - [ 0.0007582800000000, 0.0016826000000000, -0.0006642800000000 ] - [ -0.0001222500000000, -0.0009005000000000, 0.0004894500000000 ] - [ -0.0006724200000000, -0.0003772100000000, 0.0008531700000000 ] - [ 0.0005746600000000, 0.0002496700000000, -0.0007102400000000 ] - [ 0.0007582800000000, -0.0016826000000000, -0.0006642800000000 ] - [ -0.0001222500000000, 0.0009005000000000, 0.0004894500000000 ] - [ -0.0006724200000000, 0.0003772100000000, 0.0008531700000000 ] - [ 0.0005746600000000, -0.0002496700000000, -0.0007102400000000 ] - [ -0.0003284700000000, 0.0001945600000000, 0.0001659100000000 ] - [ 0.0002575900000000, 0.0001714900000000, 0.0001041900000000 ] - [ -0.0134006000000000, -0.0056363900000000, 0.0105136300000000 ] - [ 0.0016011900000000, 0.0002277600000000, -0.0009294500000000 ] - [ 0.0003458200000000, 0.0000000000000000, -0.0003601100000000 ] - [ 0.0009396100000000, 0.0000000000000000, 0.0000092100000000 ] - [ -0.0001128300000000, 0.0000000000000000, 0.0006563400000000 ] - [ -0.0003201800000000, 0.0000000000000000, 0.0007002600000000 ] - [ 0.0018547500000000, 0.0000000000000000, -0.0005361300000000 ] - [ -0.0052413400000000, 0.0000000000000000, -0.0069941800000000 ] - [ 0.0018116300000000, 0.0000000000000000, 0.0014757300000000 ] - [ -0.0025331200000000, 0.0000000000000000, -0.0013077300000000 ] - [ -0.0022104300000000, 0.0000000000000000, -0.0007511400000000 ] - [ 0.0005872100000000, 0.0000000000000000, -0.0006401600000000 ] - [ -0.0013425100000000, 0.0000000000000000, 0.0003460300000000 ] - [ 0.0006236800000000, 0.0000000000000000, 0.0001720700000000 ] - [ -0.0004579900000000, 0.0000000000000000, 0.0000753400000000 ] - [ 0.0009519400000000, 0.0000000000000000, 0.0003787200000000 ] - [ -0.0384525700000000, 0.0000000000000000, -0.0092039700000000 ] - [ 0.0070243700000000, 0.0000000000000000, -0.0030466900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002456900000000, 0.0009092600000000, 0.0011019800000000 ] - [ 0.0000423400000000, 0.0008356200000000, 0.0013503500000000 ] - [ -0.0004154700000000, -0.0003106100000000, 0.0016876000000000 ] - [ 0.0003320300000000, 0.0009108700000000, 0.0013851700000000 ] - [ 0.0000499100000000, 0.0026407500000000, 0.0018295100000000 ] - [ -0.0002759800000000, -0.0008956300000000, 0.0014845700000000 ] - [ -0.0002892900000000, -0.0010249300000000, 0.0015229000000000 ] - [ 0.0000329300000000, -0.0008214100000000, 0.0012201700000000 ] - [ 0.0001753000000000, -0.0009593600000000, -0.0012178100000000 ] - [ -0.0006066900000000, -0.0019428900000000, -0.0023237700000000 ] - [ 0.0009700700000000, -0.0016186200000000, -0.0011218100000000 ] - [ 0.0004756600000000, -0.0015633100000000, -0.0010255500000000 ] - [ -0.0003439300000000, 0.0009475600000000, -0.0014116300000000 ] - [ 0.0008418900000000, 0.0020503600000000, -0.0012860600000000 ] - [ -0.0002583100000000, 0.0010516700000000, -0.0012047900000000 ] - [ -0.0002635200000000, 0.0009004800000000, -0.0013512900000000 ] - [ -0.0003061800000000, -0.0009331600000000, -0.0013704800000000 ] - [ -0.0015059400000000, 0.0001266200000000, -0.0015139400000000 ] - [ -0.0003949700000000, -0.0008255400000000, -0.0015849000000000 ] - [ -0.0003847800000000, -0.0009859200000000, -0.0014260600000000 ] - [ 0.0004846500000000, 0.0009137000000000, -0.0015787800000000 ] - [ 0.0012741600000000, -0.0000922500000000, -0.0004466200000000 ] - [ -0.0003390000000000, 0.0002242700000000, -0.0016738800000000 ] - [ 0.0002009500000000, 0.0002543100000000, -0.0017970300000000 ] - [ -0.0006685700000000, 0.0044834100000000, 0.0009497400000000 ] - [ -0.0003771900000000, 0.0009898300000000, 0.0012955300000000 ] - [ -0.0003575000000000, 0.0008625900000000, 0.0012661100000000 ] - [ -0.0006661300000000, 0.0010532900000000, 0.0015550700000000 ] - [ 0.0003803600000000, -0.0009475700000000, 0.0016907000000000 ] - [ 0.0005947100000000, -0.0010346600000000, 0.0014285500000000 ] - [ 0.0010553500000000, -0.0021122200000000, 0.0010578800000000 ] - [ 0.0003181900000000, -0.0009652700000000, 0.0013967200000000 ] - [ -0.0002839900000000, -0.1858503800000000, -0.0033623700000000 ] - [ -0.0007415200000000, 0.0000625900000000, -0.0016034400000000 ] - [ -0.0007454600000000, -0.0001337400000000, -0.0016095000000000 ] - [ -0.0007412900000000, 0.0000270500000000, -0.0016044100000000 ] - [ 0.0007429400000000, 0.0000531000000000, -0.0016065200000000 ] - [ 0.0007424500000000, -0.0000565000000000, -0.0016053100000000 ] - [ 0.0007454800000000, 0.0000533300000000, -0.0016048500000000 ] - [ 0.0007372900000000, -0.0000557400000000, -0.0016021100000000 ] - [ -0.0007596100000000, -0.0002528600000000, 0.0016247600000000 ] - [ -0.0007226200000000, -0.0002500500000000, 0.0016078400000000 ] - [ -0.0007409600000000, 0.0002016100000000, 0.0016042600000000 ] - [ -0.0007401300000000, 0.0002039900000000, 0.0016062900000000 ] - [ 0.0007410300000000, 0.0000492900000000, 0.0016048000000000 ] - [ 0.0007395500000000, -0.0000412300000000, 0.0016028800000000 ] - [ 0.0007426300000000, -0.0000240200000000, 0.0016052700000000 ] - [ 0.0006924600000000, 0.0234823200000000, 0.0017688300000000 ] - [ 0.0003877900000000, -0.0000221200000000, -0.0001245700000000 ] - [ -0.0002078300000000, -0.0002125900000000, -0.0001311400000000 ] - [ -0.0002471700000000, 0.0835879100000000, 0.0134810600000000 ] - [ 0.0001381300000000, -0.0001259400000000, -0.0001935300000000 ] - [ -0.0004841900000000, -0.0004338400000000, 0.0007557400000000 ] - [ 0.0005003400000000, 0.0000273600000000, -0.0000622200000000 ] - [ 0.0003823400000000, -0.0002851800000000, 0.0003991300000000 ] - [ -0.0004184500000000, -0.0002422500000000, 0.0008238600000000 ] - [ 0.0004962100000000, -0.0004588200000000, -0.0007458300000000 ] - [ -0.0004982100000000, 0.0000047500000000, 0.0000474400000000 ] - [ -0.0003754600000000, -0.0002669000000000, -0.0003914800000000 ] - [ 0.0004005500000000, -0.0002260000000000, -0.0008043700000000 ] - [ -0.0003899200000000, -0.0000271300000000, 0.0001173600000000 ] - [ 0.0002010200000000, -0.0002048200000000, 0.0001298900000000 ] - [ -0.0002226600000000, 0.0787356900000000, -0.0119399300000000 ] - [ -0.0001314500000000, -0.0001285000000000, 0.0001873100000000 ] - [ -0.0002699000000000, -0.0002269500000000, 0.0002911900000000 ] - [ -0.0002073300000000, -0.0006425400000000, 0.0003085800000000 ] - [ -0.0002612800000000, -0.0001758300000000, 0.0002915100000000 ] - [ -0.0002630700000000, 0.0002094900000000, 0.0002884700000000 ] - [ 0.0002661000000000, 0.0002452000000000, 0.0002833500000000 ] - [ 0.0002803700000000, 0.0000960500000000, 0.0003719900000000 ] - [ 0.0002645300000000, -0.0000275700000000, 0.0002905000000000 ] - [ 0.0002545700000000, 0.0003064900000000, 0.0003531600000000 ] - [ -0.0002585200000000, -0.0007284700000000, -0.0002725100000000 ] - [ -0.0002622100000000, -0.0001415300000000, -0.0002892300000000 ] - [ -0.0002817800000000, 0.0002582700000000, -0.0003440100000000 ] - [ -0.0002622600000000, -0.0000174200000000, -0.0002891800000000 ] - [ 0.0002677500000000, 0.0002608100000000, -0.0002877400000000 ] - [ 0.0002552800000000, -0.0001912300000000, -0.0002890700000000 ] - [ 0.0002855200000000, 0.0015159700000000, -0.0002861700000000 ] - [ 0.0002322700000000, -0.0000523600000000, -0.0002841600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0025855600000000, -0.0017861300000000, 0.0035969600000000 ] - [ 0.0001286600000000, 0.0006364400000000, 0.0014762200000000 ] - [ 0.0007135200000000, 0.0060174500000000, 0.0030826900000000 ] - [ 0.0005746700000000, 0.0009846800000000, 0.0013252100000000 ] - [ -0.0011747800000000, -0.0028475500000000, -0.0013058500000000 ] - [ 0.0000232600000000, -0.0010126500000000, 0.0009779200000000 ] - [ -0.0007814600000000, -0.0011189300000000, 0.0019779400000000 ] - [ 0.0000216300000000, -0.0008373900000000, 0.0018955700000000 ] - [ 0.0003644700000000, -0.0007103900000000, -0.0019464400000000 ] - [ 0.0032528300000000, 0.0032749200000000, 0.0011465000000000 ] - [ 0.0009872200000000, -0.0028127200000000, -0.0001375600000000 ] - [ -0.0008570800000000, -0.0044239600000000, -0.0006754900000000 ] - [ -0.0005104200000000, 0.0009863300000000, -0.0016741600000000 ] - [ -0.0004774900000000, 0.0062331900000000, -0.0030468400000000 ] - [ 0.0000981800000000, 0.0008872700000000, -0.0011261100000000 ] - [ -0.0004214500000000, 0.0007209500000000, -0.0006961500000000 ] - [ -0.0005104200000000, -0.0009863300000000, -0.0016741600000000 ] - [ -0.0004774900000000, -0.0062331900000000, -0.0030468400000000 ] - [ 0.0000981800000000, -0.0008872700000000, -0.0011261100000000 ] - [ -0.0004214500000000, -0.0007209500000000, -0.0006961500000000 ] - [ 0.0003644700000000, 0.0007103900000000, -0.0019464400000000 ] - [ 0.0032528300000000, -0.0032749200000000, 0.0011465000000000 ] - [ 0.0009872200000000, 0.0028127200000000, -0.0001375600000000 ] - [ -0.0008570800000000, 0.0044239600000000, -0.0006754900000000 ] - [ -0.0011747800000000, 0.0028475500000000, -0.0013058500000000 ] - [ 0.0000232600000000, 0.0010126500000000, 0.0009779200000000 ] - [ -0.0007814600000000, 0.0011189300000000, 0.0019779400000000 ] - [ 0.0000216300000000, 0.0008373900000000, 0.0018955700000000 ] - [ -0.0025855600000000, 0.0017861300000000, 0.0035969600000000 ] - [ 0.0001286600000000, -0.0006364400000000, 0.0014762200000000 ] - [ 0.0007135200000000, -0.0060174500000000, 0.0030826900000000 ] - [ 0.0005746700000000, -0.0009846800000000, 0.0013252100000000 ] - [ -0.0094402400000000, 0.0000000000000000, -0.1215800800000000 ] - [ -0.0004881100000000, 0.0000000000000000, -0.0017282500000000 ] - [ -0.0005334600000000, 0.0000000000000000, 0.0008071900000000 ] - [ -0.0004222800000000, 0.0000000000000000, -0.0014822400000000 ] - [ 0.0004484800000000, 0.0000000000000000, -0.0015769900000000 ] - [ 0.0010160200000000, 0.0000000000000000, -0.0017829300000000 ] - [ 0.0007636900000000, 0.0000000000000000, -0.0015827200000000 ] - [ 0.0008801000000000, 0.0000000000000000, -0.0017864400000000 ] - [ -0.0038491500000000, 0.0000000000000000, 0.0006640000000000 ] - [ 0.0039850000000000, 0.0000000000000000, 0.0006928300000000 ] - [ -0.0009272800000000, 0.0000000000000000, 0.0017783000000000 ] - [ -0.0012828400000000, 0.0000000000000000, 0.0017821100000000 ] - [ 0.0007417500000000, 0.0000000000000000, 0.0017650400000000 ] - [ 0.0006628400000000, 0.0000000000000000, 0.0017507300000000 ] - [ 0.0007602900000000, 0.0000000000000000, 0.0015042000000000 ] - [ 0.0056917700000000, 0.0000000000000000, -0.0141913000000000 ] - [ 0.0000489000000000, 0.0000654100000000, -0.0011235800000000 ] - [ -0.0002128000000000, 0.0000207900000000, -0.0002615500000000 ] - [ -0.0117155500000000, 0.0283454400000000, 0.0390033200000000 ] - [ -0.0005157200000000, -0.0001399800000000, 0.0003551800000000 ] - [ 0.0018526400000000, 0.0005472400000000, 0.0010646700000000 ] - [ -0.0003233500000000, 0.0010095900000000, -0.0000105600000000 ] - [ -0.0003246800000000, 0.0003748900000000, -0.0002568400000000 ] - [ 0.0001074100000000, -0.0003312400000000, -0.0004962700000000 ] - [ 0.0018526400000000, -0.0005472400000000, 0.0010646700000000 ] - [ -0.0003233500000000, -0.0010095900000000, -0.0000105600000000 ] - [ -0.0003246800000000, -0.0003748900000000, -0.0002568400000000 ] - [ 0.0001074100000000, 0.0003312400000000, -0.0004962700000000 ] - [ 0.0000489000000000, -0.0000654100000000, -0.0011235800000000 ] - [ -0.0002128000000000, -0.0000207900000000, -0.0002615500000000 ] - [ -0.0117155500000000, -0.0283454400000000, 0.0390033200000000 ] - [ -0.0005157200000000, 0.0001399800000000, 0.0003551800000000 ] - [ -0.0005947600000000, 0.0000000000000000, 0.0010371500000000 ] - [ 0.0011533100000000, 0.0000000000000000, 0.0015717100000000 ] - [ 0.0002872300000000, 0.0000000000000000, -0.0001475400000000 ] - [ -0.0010833800000000, 0.0000000000000000, -0.0007882700000000 ] - [ 0.0000783200000000, 0.0000000000000000, -0.0000027500000000 ] - [ 0.0117289000000000, 0.0000000000000000, 0.0533123000000000 ] - [ -0.0003073300000000, 0.0000000000000000, 0.0000863000000000 ] - [ 0.0031469500000000, 0.0000000000000000, -0.0078282800000000 ] - [ 0.0006258900000000, 0.0000000000000000, 0.0010288800000000 ] - [ -0.0007615800000000, 0.0000000000000000, -0.0003548300000000 ] - [ 0.0005077900000000, 0.0000000000000000, -0.0027778400000000 ] - [ -0.0005665800000000, 0.0000000000000000, -0.0001815800000000 ] - [ 0.0018877200000000, 0.0000000000000000, -0.0015430800000000 ] - [ -0.0018660000000000, 0.0000000000000000, -0.0015690700000000 ] - [ 0.0102474700000000, 0.0000000000000000, 0.0051232600000000 ] - [ 0.0009633900000000, 0.0000000000000000, 0.0017106000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0032786200000000, 0.0037120700000000, -0.0008363900000000 ] - [ 0.0005202800000000, 0.0012481100000000, 0.0013002900000000 ] - [ 0.0000337400000000, -0.0040097800000000, -0.0002313100000000 ] - [ 0.0000726200000000, 0.0008930000000000, 0.0014576300000000 ] - [ 0.0005274400000000, 0.0009674900000000, 0.0041124100000000 ] - [ -0.0006757700000000, -0.0008608800000000, 0.0018157900000000 ] - [ 0.0001375600000000, -0.0007558500000000, 0.0007979600000000 ] - [ -0.0006767400000000, -0.0010437100000000, 0.0008815900000000 ] - [ 0.0002908600000000, -0.0011758700000000, -0.0008283200000000 ] - [ -0.0026546100000000, -0.0052251600000000, -0.0039651900000000 ] - [ -0.0003641300000000, 0.0009536400000000, -0.0026466700000000 ] - [ 0.0014593000000000, 0.0025081000000000, -0.0021056500000000 ] - [ -0.0001357900000000, 0.0008903100000000, -0.0011026000000000 ] - [ -0.0001914100000000, -0.0044374500000000, 0.0003136100000000 ] - [ -0.0007478000000000, 0.0009931700000000, -0.0016551000000000 ] - [ -0.0002358900000000, 0.0011503000000000, -0.0020909300000000 ] - [ -0.0001357900000000, -0.0008903100000000, -0.0011026000000000 ] - [ -0.0001914100000000, 0.0044374500000000, 0.0003136100000000 ] - [ -0.0007478000000000, -0.0009931700000000, -0.0016551000000000 ] - [ -0.0002358900000000, -0.0011503000000000, -0.0020909300000000 ] - [ 0.0002908600000000, 0.0011758700000000, -0.0008283200000000 ] - [ -0.0026546100000000, 0.0052251600000000, -0.0039651900000000 ] - [ -0.0003641300000000, -0.0009536400000000, -0.0026466700000000 ] - [ 0.0014593000000000, -0.0025081000000000, -0.0021056500000000 ] - [ 0.0005274400000000, -0.0009674900000000, 0.0041124100000000 ] - [ -0.0006757700000000, 0.0008608800000000, 0.0018157900000000 ] - [ 0.0001375600000000, 0.0007558500000000, 0.0007979600000000 ] - [ -0.0006767400000000, 0.0010437100000000, 0.0008815900000000 ] - [ 0.0032786200000000, -0.0037120700000000, -0.0008363900000000 ] - [ 0.0005202800000000, -0.0012481100000000, 0.0013002900000000 ] - [ 0.0000337400000000, 0.0040097800000000, -0.0002313100000000 ] - [ 0.0000726200000000, -0.0008930000000000, 0.0014576300000000 ] - [ 0.0092214000000000, 0.0000000000000000, 0.1224721000000000 ] - [ -0.0009915400000000, 0.0000000000000000, -0.0014832700000000 ] - [ -0.0009192200000000, 0.0000000000000000, -0.0039957600000000 ] - [ -0.0010640300000000, 0.0000000000000000, -0.0017302900000000 ] - [ 0.0010323300000000, 0.0000000000000000, -0.0016292300000000 ] - [ 0.0004609800000000, 0.0000000000000000, -0.0014257400000000 ] - [ 0.0007199600000000, 0.0000000000000000, -0.0016339000000000 ] - [ 0.0006070400000000, 0.0000000000000000, -0.0014284500000000 ] - [ 0.0023714000000000, 0.0000000000000000, 0.0025329000000000 ] - [ -0.0055219000000000, 0.0000000000000000, 0.0025618800000000 ] - [ -0.0005500300000000, 0.0000000000000000, 0.0014263800000000 ] - [ -0.0002185500000000, 0.0000000000000000, 0.0014302800000000 ] - [ 0.0007419100000000, 0.0000000000000000, 0.0014479000000000 ] - [ 0.0008205200000000, 0.0000000000000000, 0.0014645500000000 ] - [ 0.0007152700000000, 0.0000000000000000, 0.0017094200000000 ] - [ -0.0041779600000000, 0.0000000000000000, 0.0174860300000000 ] - [ -0.0000506400000000, -0.0000856800000000, 0.0011413600000000 ] - [ 0.0002113100000000, -0.0000226800000000, 0.0002647900000000 ] - [ 0.0115617800000000, -0.0277312100000000, -0.0397080600000000 ] - [ 0.0005209600000000, 0.0001368100000000, -0.0003583300000000 ] - [ -0.0018627300000000, -0.0005581500000000, -0.0010861100000000 ] - [ 0.0003438400000000, -0.0010305200000000, 0.0000137900000000 ] - [ 0.0003015000000000, -0.0003684800000000, 0.0002555700000000 ] - [ -0.0001006400000000, 0.0003312600000000, 0.0004922800000000 ] - [ -0.0018627300000000, 0.0005581500000000, -0.0010861100000000 ] - [ 0.0003438400000000, 0.0010305200000000, 0.0000137900000000 ] - [ 0.0003015000000000, 0.0003684800000000, 0.0002555700000000 ] - [ -0.0001006400000000, -0.0003312600000000, 0.0004922800000000 ] - [ -0.0000506400000000, 0.0000856800000000, 0.0011413600000000 ] - [ 0.0002113100000000, 0.0000226800000000, 0.0002647900000000 ] - [ 0.0115617800000000, 0.0277312100000000, -0.0397080600000000 ] - [ 0.0005209600000000, -0.0001368100000000, -0.0003583300000000 ] - [ 0.0000930500000000, 0.0000000000000000, -0.0004587400000000 ] - [ -0.0017515700000000, 0.0000000000000000, -0.0010195000000000 ] - [ -0.0008214000000000, 0.0000000000000000, 0.0007218100000000 ] - [ 0.0005755600000000, 0.0000000000000000, 0.0013742500000000 ] - [ 0.0004442100000000, 0.0000000000000000, 0.0005860400000000 ] - [ -0.0120813600000000, 0.0000000000000000, -0.0556646800000000 ] - [ 0.0008342700000000, 0.0000000000000000, 0.0004930800000000 ] - [ -0.0025785200000000, 0.0000000000000000, 0.0082932100000000 ] - [ -0.0011539200000000, 0.0000000000000000, -0.0016405300000000 ] - [ 0.0002386400000000, 0.0000000000000000, -0.0002190900000000 ] - [ -0.0010125700000000, 0.0000000000000000, 0.0022753800000000 ] - [ 0.0000424200000000, 0.0000000000000000, -0.0003918900000000 ] - [ -0.0013989500000000, 0.0000000000000000, 0.0009755400000000 ] - [ 0.0024278000000000, 0.0000000000000000, 0.0010047700000000 ] - [ -0.0097712700000000, 0.0000000000000000, -0.0057145000000000 ] - [ -0.0004612700000000, 0.0000000000000000, -0.0022847900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0365894100000000, 0.0054037400000000, 0.0211279000000000 ] - [ -0.0000032900000000, 0.0009857600000000, 0.0023671900000000 ] - [ 0.0012963600000000, 0.0010274700000000, 0.0011031500000000 ] - [ 0.0009669100000000, 0.0006341600000000, 0.0037574900000000 ] - [ -0.0009723000000000, -0.0011711500000000, 0.0006803800000000 ] - [ -0.0003721600000000, 0.0011926000000000, 0.0029797100000000 ] - [ 0.0575390500000000, 0.0175744400000000, -0.0104705300000000 ] - [ -0.0012979300000000, -0.0011165400000000, 0.0010778000000000 ] - [ -0.0010069200000000, -0.0008165400000000, -0.0020011700000000 ] - [ 0.0013042000000000, -0.0015287000000000, 0.0002689700000000 ] - [ 0.0000581600000000, -0.0007426000000000, -0.0013466100000000 ] - [ 0.0004505700000000, -0.0012629200000000, -0.0018035100000000 ] - [ -0.0007446100000000, 0.0010018600000000, -0.0014801900000000 ] - [ 0.0004964900000000, 0.0007851800000000, -0.0017957000000000 ] - [ -0.0009239000000000, 0.0005802200000000, -0.0009322000000000 ] - [ -0.0000623000000000, 0.0012836800000000, -0.0022128000000000 ] - [ 0.0003941800000000, -0.0012000700000000, 0.0009900500000000 ] - [ 0.0006972200000000, -0.0008393500000000, -0.0017089100000000 ] - [ -0.0006436400000000, -0.0008934400000000, -0.0004128400000000 ] - [ 0.0351496700000000, 0.0035873700000000, 0.0173291900000000 ] - [ -0.0006834100000000, 0.0007504800000000, -0.0017268200000000 ] - [ 0.0548616300000000, 0.0184015400000000, -0.0112006500000000 ] - [ 0.0003186900000000, 0.0030660200000000, 0.0001047100000000 ] - [ -0.0003130200000000, 0.0006947200000000, -0.0020992800000000 ] - [ -0.0002126500000000, 0.0006079500000000, 0.0009699200000000 ] - [ -0.0005803700000000, 0.0011418600000000, 0.0014244100000000 ] - [ 0.0006432700000000, 0.0003237800000000, 0.0030665800000000 ] - [ -0.0016548500000000, 0.0010612400000000, 0.0007689600000000 ] - [ 0.0005740700000000, -0.0005971400000000, 0.0005598400000000 ] - [ -0.0002656200000000, -0.0012958400000000, 0.0018475300000000 ] - [ 0.0011317500000000, -0.0010979800000000, 0.0010014400000000 ] - [ -0.0000818200000000, -0.0008833900000000, 0.0013057900000000 ] - [ -0.0004185700000000, 0.0003896800000000, -0.0015664900000000 ] - [ -0.0009956600000000, -0.0002057000000000, -0.0018214600000000 ] - [ 0.0127967100000000, 0.0002020600000000, -0.0130666800000000 ] - [ -0.0023470800000000, 0.0001354400000000, -0.0021218100000000 ] - [ -0.0000328600000000, -0.0004881100000000, -0.0034699500000000 ] - [ 0.0008577700000000, 0.0005011200000000, -0.0012783600000000 ] - [ 0.0014110300000000, 0.0003873600000000, -0.0012930300000000 ] - [ 0.0001698100000000, -0.0004072400000000, -0.0017102800000000 ] - [ -0.0013087500000000, -0.0004092400000000, 0.0015018400000000 ] - [ -0.0000497800000000, 0.0003672800000000, 0.0019182800000000 ] - [ -0.0006498400000000, 0.0005014700000000, 0.0019442300000000 ] - [ -0.0014813300000000, -0.0004950700000000, -0.0002440000000000 ] - [ -0.0008699500000000, 0.0001341100000000, 0.0010853300000000 ] - [ 0.0145761600000000, -0.0002091900000000, -0.0102069900000000 ] - [ 0.0004816500000000, -0.0002028400000000, 0.0013966000000000 ] - [ 0.0010789000000000, 0.0003885400000000, 0.0016662200000000 ] - [ -0.2461606800000000, 0.0001865700000000, 0.0051702600000000 ] - [ 0.0011662500000000, 0.0001603800000000, -0.0011219500000000 ] - [ -0.0006783000000000, 0.0004670700000000, 0.0012572300000000 ] - [ 0.0006638400000000, 0.0023629400000000, 0.0002552300000000 ] - [ 0.0011026100000000, -0.0028289500000000, -0.0032775700000000 ] - [ 0.0011485100000000, -0.0101777900000000, -0.0060341200000000 ] - [ 0.0011819800000000, -0.0102701500000000, -0.0059029800000000 ] - [ 0.0012281300000000, -0.0026508200000000, -0.0034208700000000 ] - [ -0.0001741400000000, 0.0003574500000000, 0.0003862600000000 ] - [ -0.0001950200000000, -0.0004038400000000, -0.0005572400000000 ] - [ -0.0001700500000000, -0.0004164500000000, -0.0005825800000000 ] - [ -0.0001909500000000, 0.0003488200000000, 0.0003757400000000 ] - [ 0.0134719600000000, -0.0065893500000000, 0.0139998300000000 ] - [ 0.0012455900000000, 0.0005415700000000, -0.0003788100000000 ] - [ -0.0000701100000000, -0.0002037800000000, 0.0002367200000000 ] - [ 0.0005427600000000, 0.0001130100000000, 0.0000491300000000 ] - [ 0.0002338600000000, 0.0005785800000000, 0.0000961900000000 ] - [ -0.0010816800000000, -0.0008760500000000, 0.0002836300000000 ] - [ 0.0084041600000000, 0.0060400500000000, 0.0007462700000000 ] - [ 0.0131452700000000, -0.0178940500000000, -0.0007697500000000 ] - [ 0.0017471200000000, 0.0002403300000000, 0.0004444200000000 ] - [ -0.0109597100000000, -0.0003696900000000, -0.0027247400000000 ] - [ 0.0020515200000000, -0.0003112300000000, 0.0005751400000000 ] - [ -0.0037161600000000, 0.0035172200000000, 0.0052583700000000 ] - [ -0.0041742500000000, 0.0035569800000000, 0.0048407000000000 ] - [ 0.0015276100000000, -0.0003570700000000, 0.0000243100000000 ] - [ -0.0114118500000000, -0.0002573900000000, -0.0034523700000000 ] - [ 0.0012102000000000, 0.0002114300000000, -0.0001517400000000 ] - [ 0.0140004300000000, -0.0181175600000000, -0.0013339400000000 ] - [ 0.0088317000000000, 0.0060218500000000, 0.0002080000000000 ] - [ -0.0005157800000000, -0.0008434200000000, -0.0002835900000000 ] - [ 0.0007241900000000, 0.0006152800000000, -0.0004884300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0068163100000000, 0.0248129300000000, -0.0132240500000000 ] - [ 0.0005001800000000, 0.0010349200000000, 0.0014407200000000 ] - [ 0.0016226300000000, 0.0018475700000000, 0.0002985400000000 ] - [ 0.0031667800000000, 0.0010407300000000, 0.0020445100000000 ] - [ -0.0002815000000000, -0.0003575400000000, 0.0010120500000000 ] - [ -0.0019394700000000, -0.0009840100000000, 0.0044826700000000 ] - [ 0.0159378000000000, 0.0219053300000000, 0.0080923700000000 ] - [ -0.0007572700000000, -0.0003927700000000, 0.0007380100000000 ] - [ 0.0008165300000000, -0.0018579100000000, -0.0009858900000000 ] - [ -0.0006881300000000, -0.0021959700000000, -0.0003680300000000 ] - [ 0.0002644900000000, -0.0009377500000000, -0.0014026900000000 ] - [ -0.0002993700000000, -0.0016884700000000, -0.0019020700000000 ] - [ -0.0003344900000000, 0.0008857900000000, -0.0012800500000000 ] - [ 0.0000772500000000, 0.0003054200000000, -0.0020816300000000 ] - [ -0.0002213700000000, 0.0009585300000000, -0.0013650900000000 ] - [ -0.0001937500000000, -0.0004062900000000, -0.0002530100000000 ] - [ 0.0025433300000000, -0.0008083300000000, -0.0007238000000000 ] - [ 0.0009808400000000, -0.0000301400000000, -0.0024811700000000 ] - [ -0.0001521200000000, -0.0008439600000000, -0.0013393200000000 ] - [ 0.0060641700000000, 0.0225022400000000, -0.0161175000000000 ] - [ -0.0000955800000000, 0.0014971700000000, -0.0020505400000000 ] - [ 0.0166142100000000, 0.0242315200000000, 0.0053574200000000 ] - [ -0.0012639800000000, 0.0008586600000000, 0.0016737900000000 ] - [ 0.0003661500000000, 0.0015320200000000, -0.0017806000000000 ] - [ -0.0009453300000000, 0.0001896800000000, 0.0008841000000000 ] - [ -0.0003890900000000, 0.0009288000000000, 0.0013940900000000 ] - [ -0.0013053200000000, -0.0003869900000000, 0.0023971500000000 ] - [ 0.0001580600000000, 0.0000121500000000, 0.0017893000000000 ] - [ 0.0004902300000000, -0.0022296800000000, 0.0025390800000000 ] - [ 0.0004248600000000, -0.0009178000000000, 0.0014185700000000 ] - [ 0.0007265100000000, -0.0015619100000000, 0.0006995800000000 ] - [ 0.0003050200000000, -0.0009827400000000, 0.0015053600000000 ] - [ -0.0005424700000000, -0.0000228700000000, -0.0015258800000000 ] - [ -0.0005692700000000, -0.0002077300000000, -0.0015849700000000 ] - [ -0.0062920300000000, 0.0784610100000000, 0.0254601600000000 ] - [ -0.0005127900000000, -0.0001264000000000, -0.0017401500000000 ] - [ -0.0009522200000000, -0.0004515000000000, -0.0021631300000000 ] - [ 0.0016345400000000, 0.0000226500000000, -0.0026362100000000 ] - [ 0.0011209000000000, -0.0002798400000000, -0.0019847700000000 ] - [ 0.0004840300000000, -0.0002377300000000, -0.0012795300000000 ] - [ -0.0009815300000000, -0.0002319700000000, 0.0019411700000000 ] - [ -0.0003650800000000, -0.0002737100000000, 0.0012413400000000 ] - [ 0.0001542600000000, 0.0000107300000000, 0.0005961200000000 ] - [ -0.0024310800000000, -0.0004409600000000, 0.0010581600000000 ] - [ 0.0009629000000000, -0.0001277800000000, 0.0014640200000000 ] - [ -0.0053781000000000, 0.0838619400000000, 0.0306636400000000 ] - [ 0.0009136400000000, -0.0002105200000000, 0.0016276600000000 ] - [ 0.0009288200000000, -0.0000262400000000, 0.0016768300000000 ] - [ 0.0002222300000000, -0.2825059900000000, -0.0156219600000000 ] - [ 0.0001606200000000, -0.0002116900000000, 0.0001578800000000 ] - [ 0.0004670700000000, -0.0002720600000000, 0.0006252600000000 ] - [ 0.0023634000000000, 0.0018721500000000, 0.0015783200000000 ] - [ -0.0102396300000000, 0.0007488000000000, 0.0045801300000000 ] - [ -0.0027720000000000, 0.0007341500000000, -0.0111184100000000 ] - [ -0.0027067400000000, 0.0009959800000000, -0.0111583000000000 ] - [ -0.0102070200000000, 0.0009809600000000, 0.0045306900000000 ] - [ 0.0003986400000000, 0.0002534700000000, -0.0000932800000000 ] - [ -0.0003518800000000, 0.0002532200000000, 0.0002124900000000 ] - [ -0.0003543600000000, 0.0002371100000000, 0.0002321000000000 ] - [ 0.0004215200000000, 0.0002367000000000, -0.0000891100000000 ] - [ 0.0065889000000000, 0.0004209700000000, -0.0159388500000000 ] - [ -0.0005413400000000, -0.0001745500000000, 0.0004312300000000 ] - [ 0.0002036800000000, -0.0000145300000000, 0.0004801100000000 ] - [ -0.0001130900000000, 0.0000987600000000, 0.0000209100000000 ] - [ 0.0000334700000000, -0.0000187200000000, -0.0001168800000000 ] - [ -0.0007704300000000, -0.0002976100000000, 0.0002780200000000 ] - [ 0.0036573100000000, 0.0011743300000000, -0.0006016000000000 ] - [ -0.0181887100000000, 0.0073031000000000, -0.0022249800000000 ] - [ 0.0002326400000000, 0.0003748100000000, 0.0001797100000000 ] - [ 0.0010080300000000, 0.0044693200000000, -0.0105011900000000 ] - [ 0.0001223300000000, -0.0007467200000000, 0.0008681300000000 ] - [ 0.0034876100000000, 0.0020773000000000, 0.0134892200000000 ] - [ 0.0029437400000000, 0.0021908700000000, 0.0129682600000000 ] - [ -0.0003953600000000, -0.0007240100000000, 0.0002926800000000 ] - [ 0.0005387600000000, 0.0045835700000000, -0.0112516100000000 ] - [ -0.0002983000000000, 0.0003932800000000, -0.0003948700000000 ] - [ -0.0175186900000000, 0.0071146200000000, -0.0028528400000000 ] - [ 0.0041092700000000, 0.0011300100000000, -0.0011948300000000 ] - [ -0.0002500900000000, -0.0003156600000000, -0.0002885300000000 ] - [ 0.0005653200000000, -0.0000422000000000, -0.0007042100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0214015600000000, -0.0156271800000000, 0.0587529200000000 ] - [ 0.0005443600000000, 0.0006297300000000, 0.0012714100000000 ] - [ 0.0008489400000000, 0.0002049200000000, -0.0010648500000000 ] - [ -0.0016200900000000, -0.0012652000000000, 0.0011795000000000 ] - [ -0.0003390400000000, -0.0013964700000000, 0.0016652800000000 ] - [ -0.0031907900000000, -0.0007186200000000, 0.0027714600000000 ] - [ -0.0207259900000000, 0.0020690100000000, 0.0329394600000000 ] - [ 0.0000706600000000, -0.0011520100000000, 0.0024851700000000 ] - [ 0.0006984800000000, -0.0000875700000000, -0.0011534600000000 ] - [ -0.0002628700000000, 0.0008056900000000, -0.0010395400000000 ] - [ 0.0003096100000000, -0.0009946400000000, -0.0014345500000000 ] - [ 0.0000514300000000, -0.0012315300000000, -0.0018577600000000 ] - [ -0.0004092600000000, 0.0007769100000000, -0.0015410300000000 ] - [ 0.0005533100000000, 0.0012387500000000, -0.0021480000000000 ] - [ -0.0001405400000000, 0.0011756400000000, -0.0014662200000000 ] - [ -0.0006265000000000, 0.0022342100000000, -0.0007566300000000 ] - [ -0.0021801000000000, -0.0031384400000000, -0.0015741400000000 ] - [ 0.0002137600000000, -0.0016942900000000, -0.0038880800000000 ] - [ -0.0001122200000000, -0.0012454600000000, -0.0015179400000000 ] - [ 0.0184553000000000, -0.0165370500000000, 0.0532572300000000 ] - [ 0.0007021700000000, 0.0007244700000000, -0.0003437800000000 ] - [ -0.0208468800000000, 0.0039356100000000, 0.0306694000000000 ] - [ -0.0025360700000000, 0.0011263600000000, -0.0000668900000000 ] - [ 0.0002907100000000, 0.0004726100000000, -0.0011308300000000 ] - [ -0.0006066500000000, 0.0006409900000000, 0.0009188200000000 ] - [ -0.0003366600000000, 0.0008884200000000, 0.0013404300000000 ] - [ -0.0009140800000000, 0.0026766600000000, 0.0017649300000000 ] - [ 0.0000599000000000, 0.0017910100000000, 0.0016409200000000 ] - [ 0.0000109900000000, 0.0003822900000000, 0.0019979600000000 ] - [ 0.0005149200000000, -0.0007004700000000, 0.0013099200000000 ] - [ 0.0011946100000000, -0.0006303100000000, 0.0006414700000000 ] - [ 0.0002458600000000, -0.0011051600000000, 0.0012450500000000 ] - [ -0.0009056800000000, -0.0001202000000000, -0.0027329200000000 ] - [ -0.0008459900000000, -0.0001319200000000, -0.0018706100000000 ] - [ -0.0114784900000000, 0.0125160800000000, 0.0379955500000000 ] - [ 0.0002006300000000, -0.0001906200000000, -0.0012449100000000 ] - [ 0.0000758100000000, -0.0007526100000000, -0.0005373900000000 ] - [ 0.0012393000000000, 0.0000589500000000, -0.0016243600000000 ] - [ 0.0016077500000000, -0.0003925100000000, -0.0018670000000000 ] - [ 0.0000338600000000, -0.0008054600000000, -0.0021033900000000 ] - [ -0.0014401700000000, -0.0008194100000000, 0.0011150600000000 ] - [ 0.0001119900000000, -0.0003963500000000, 0.0013544000000000 ] - [ -0.0002649700000000, 0.0000480500000000, 0.0016007400000000 ] - [ -0.0013891700000000, -0.0007525600000000, 0.0026902600000000 ] - [ 0.0016719900000000, -0.0001903100000000, 0.0019597000000000 ] - [ -0.0100454900000000, 0.0128668800000000, 0.0407216000000000 ] - [ 0.0006386500000000, -0.0001298500000000, 0.0013448300000000 ] - [ 0.0005739700000000, -0.0001214300000000, 0.0004680600000000 ] - [ 0.0051069000000000, -0.0155536600000000, -0.2541833100000000 ] - [ -0.0011210700000000, 0.0001580100000000, -0.0008800100000000 ] - [ 0.0012571700000000, 0.0006252500000000, 0.0007471900000000 ] - [ 0.0002552400000000, 0.0015780500000000, 0.0012259200000000 ] - [ 0.0058917700000000, 0.0111781300000000, -0.0008131700000000 ] - [ 0.0032790700000000, -0.0046369100000000, -0.0009230200000000 ] - [ 0.0034194600000000, -0.0044729900000000, -0.0007476300000000 ] - [ 0.0060457000000000, 0.0111001900000000, -0.0008573900000000 ] - [ 0.0005770800000000, 0.0002286200000000, -0.0000218700000000 ] - [ -0.0003854000000000, -0.0000873200000000, -0.0000233100000000 ] - [ -0.0003767200000000, -0.0000953400000000, -0.0000268300000000 ] - [ 0.0005628500000000, 0.0002160100000000, -0.0000284300000000 ] - [ 0.0140002100000000, 0.0159392600000000, -0.0161977300000000 ] - [ -0.0003789600000000, -0.0004309500000000, 0.0001179800000000 ] - [ 0.0002368300000000, -0.0004802400000000, 0.0006654500000000 ] - [ 0.0000490100000000, -0.0000207300000000, 0.0003880900000000 ] - [ -0.0005064400000000, 0.0003908800000000, 0.0012488200000000 ] - [ -0.0007174200000000, 0.0001802200000000, 0.0017428600000000 ] - [ -0.0023147500000000, -0.0023675300000000, -0.0031220400000000 ] - [ 0.0018388500000000, -0.0002024700000000, -0.0071855600000000 ] - [ 0.0008173200000000, -0.0005102500000000, 0.0000475100000000 ] - [ -0.0042817600000000, -0.0122513200000000, 0.0112393400000000 ] - [ 0.0009957800000000, 0.0002213600000000, 0.0002073100000000 ] - [ -0.0006199400000000, 0.0094111600000000, 0.0078510000000000 ] - [ -0.0011135100000000, 0.0094697100000000, 0.0073943200000000 ] - [ 0.0004503500000000, 0.0002037200000000, -0.0003500300000000 ] - [ -0.0048017400000000, -0.0121052200000000, 0.0104831700000000 ] - [ 0.0003078000000000, -0.0005289200000000, -0.0005482800000000 ] - [ 0.0024742000000000, -0.0002815600000000, -0.0076923700000000 ] - [ -0.0018784800000000, -0.0024209200000000, -0.0037238700000000 ] - [ -0.0001793800000000, 0.0001925600000000, 0.0011374600000000 ] - [ 0.0000071500000000, 0.0004175900000000, 0.0006911800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021823600000000, 0.0007014100000000, 0.0013045800000000 ] - [ -0.0008808200000000, 0.0009169500000000, 0.0021214300000000 ] - [ -0.0005250600000000, -0.0004002700000000, 0.0026948600000000 ] - [ -0.0014385600000000, 0.0013502200000000, 0.0002047700000000 ] - [ 0.0192551000000000, 0.0127710400000000, 0.0097060700000000 ] - [ -0.0018339800000000, -0.0008217500000000, 0.0015403500000000 ] - [ 0.0002752000000000, -0.0017368900000000, 0.0008656700000000 ] - [ -0.0006615800000000, 0.0002878000000000, 0.0012056200000000 ] - [ 0.0031597400000000, -0.0005548900000000, -0.0027680300000000 ] - [ -0.0002012900000000, -0.0012985600000000, -0.0009011800000000 ] - [ 0.0046747000000000, -0.0033879300000000, -0.0008545300000000 ] - [ -0.0024632400000000, -0.0003734900000000, -0.0004348200000000 ] - [ 0.0061460100000000, 0.0032241500000000, -0.0063620600000000 ] - [ -0.0019266900000000, 0.0015670200000000, -0.0014074100000000 ] - [ 0.0013033400000000, 0.0005993100000000, -0.0019309000000000 ] - [ -0.0018428500000000, 0.0015775400000000, -0.0010647900000000 ] - [ 0.0061460100000000, -0.0032241500000000, -0.0063620600000000 ] - [ -0.0019266900000000, -0.0015670200000000, -0.0014074100000000 ] - [ 0.0013033400000000, -0.0005993100000000, -0.0019309000000000 ] - [ -0.0018428500000000, -0.0015775400000000, -0.0010647900000000 ] - [ 0.0031597400000000, 0.0005548900000000, -0.0027680300000000 ] - [ -0.0002012900000000, 0.0012985600000000, -0.0009011800000000 ] - [ 0.0046747000000000, 0.0033879300000000, -0.0008545300000000 ] - [ -0.0024632400000000, 0.0003734900000000, -0.0004348200000000 ] - [ 0.0192551000000000, -0.0127710400000000, 0.0097060700000000 ] - [ -0.0018339800000000, 0.0008217500000000, 0.0015403500000000 ] - [ 0.0002752000000000, 0.0017368900000000, 0.0008656700000000 ] - [ -0.0006615800000000, -0.0002878000000000, 0.0012056200000000 ] - [ 0.0021823600000000, -0.0007014100000000, 0.0013045800000000 ] - [ -0.0008808200000000, -0.0009169500000000, 0.0021214300000000 ] - [ -0.0005250600000000, 0.0004002700000000, 0.0026948600000000 ] - [ -0.0014385600000000, -0.0013502200000000, 0.0002047700000000 ] - [ -0.0013502200000000, 0.0000000000000000, -0.0019435900000000 ] - [ -0.0019783900000000, 0.0000000000000000, -0.0001363600000000 ] - [ -0.0008926600000000, 0.0000000000000000, -0.0010515600000000 ] - [ -0.0006818000000000, 0.0000000000000000, -0.0024252200000000 ] - [ 0.0035069500000000, 0.0000000000000000, -0.0044776900000000 ] - [ -0.0008186800000000, 0.0000000000000000, -0.0010310600000000 ] - [ 0.0062067200000000, 0.0000000000000000, -0.0134174100000000 ] - [ -0.0008538400000000, 0.0000000000000000, -0.0014234100000000 ] - [ 0.0012101700000000, 0.0000000000000000, 0.0007118500000000 ] - [ -0.0015901400000000, 0.0000000000000000, 0.0021075000000000 ] - [ 0.0003381900000000, 0.0000000000000000, 0.0008506100000000 ] - [ -0.0016275400000000, 0.0000000000000000, 0.0019066100000000 ] - [ 0.0014686900000000, 0.0000000000000000, 0.0032532500000000 ] - [ 0.0000500500000000, 0.0000000000000000, -0.0005360800000000 ] - [ 0.0417263200000000, 0.0000000000000000, 0.0120189500000000 ] - [ -0.0059242600000000, 0.0000000000000000, 0.0023015800000000 ] - [ 0.0004844200000000, 0.0002991400000000, -0.0002475500000000 ] - [ -0.0008044700000000, -0.0005126000000000, -0.0004476200000000 ] - [ 0.0086097300000000, 0.0038373000000000, -0.0021104800000000 ] - [ 0.0135943600000000, -0.0179588900000000, 0.0021599600000000 ] - [ -0.0111887500000000, 0.0007885600000000, 0.0045740000000000 ] - [ 0.0014796400000000, -0.0000324400000000, -0.0005651500000000 ] - [ -0.0039078800000000, 0.0032559900000000, 0.0008382600000000 ] - [ 0.0017887200000000, -0.0001377600000000, -0.0007244000000000 ] - [ -0.0111887500000000, -0.0007885600000000, 0.0045740000000000 ] - [ 0.0014796400000000, 0.0000324400000000, -0.0005651500000000 ] - [ -0.0039078800000000, -0.0032559900000000, 0.0008382600000000 ] - [ 0.0017887200000000, 0.0001377600000000, -0.0007244000000000 ] - [ 0.0004844200000000, -0.0002991400000000, -0.0002475500000000 ] - [ -0.0008044700000000, 0.0005126000000000, -0.0004476200000000 ] - [ 0.0086097300000000, -0.0038373000000000, -0.0021104800000000 ] - [ 0.0135943600000000, 0.0179588900000000, 0.0021599600000000 ] - [ -0.1501055700000000, 0.0000000000000000, -0.0134660800000000 ] - [ 0.0073966700000000, 0.0000000000000000, 0.0008658900000000 ] - [ -0.0011925600000000, 0.0000000000000000, 0.0006985700000000 ] - [ 0.0001902500000000, 0.0000000000000000, 0.0000263000000000 ] - [ -0.0013053600000000, 0.0000000000000000, -0.0060485600000000 ] - [ 0.0024679800000000, 0.0000000000000000, 0.0033266600000000 ] - [ -0.0013267800000000, 0.0000000000000000, 0.0053713300000000 ] - [ 0.0024670500000000, 0.0000000000000000, -0.0024174500000000 ] - [ 0.0112386400000000, 0.0000000000000000, 0.0146585700000000 ] - [ 0.0113292600000000, 0.0000000000000000, -0.0138024600000000 ] - [ 0.0050014700000000, 0.0000000000000000, -0.0096445900000000 ] - [ 0.0049922500000000, 0.0000000000000000, 0.0129823100000000 ] - [ 0.0010351200000000, 0.0000000000000000, -0.0001561300000000 ] - [ 0.0001422800000000, 0.0000000000000000, -0.0006430500000000 ] - [ -0.0095395500000000, 0.0000000000000000, -0.0039450300000000 ] - [ 0.0078629600000000, 0.0000000000000000, 0.0006924300000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015464700000000, 0.0011816500000000, 0.0014708000000000 ] - [ 0.0015385300000000, 0.0009638500000000, 0.0006613700000000 ] - [ 0.0011739500000000, 0.0022928100000000, 0.0000802500000000 ] - [ 0.0020965800000000, 0.0005300700000000, 0.0025692400000000 ] - [ -0.0206085100000000, -0.0154690300000000, -0.0074431600000000 ] - [ 0.0011960100000000, -0.0010567100000000, 0.0012403900000000 ] - [ -0.0009475900000000, -0.0001496100000000, 0.0019293900000000 ] - [ 0.0000104800000000, -0.0021578100000000, 0.0015713500000000 ] - [ -0.0024977000000000, -0.0013276800000000, -0.0000153000000000 ] - [ 0.0008434700000000, -0.0005794800000000, -0.0018759800000000 ] - [ -0.0039497100000000, 0.0017114700000000, -0.0018245600000000 ] - [ 0.0031075700000000, -0.0015112500000000, -0.0023477900000000 ] - [ -0.0065829500000000, -0.0010762800000000, 0.0032838000000000 ] - [ 0.0012770000000000, 0.0003028300000000, -0.0013770100000000 ] - [ -0.0019416000000000, 0.0012756800000000, -0.0008494800000000 ] - [ 0.0011879600000000, 0.0003065000000000, -0.0017183800000000 ] - [ -0.0065829500000000, 0.0010762800000000, 0.0032838000000000 ] - [ 0.0012770000000000, -0.0003028300000000, -0.0013770100000000 ] - [ -0.0019416000000000, -0.0012756800000000, -0.0008494800000000 ] - [ 0.0011879600000000, -0.0003065000000000, -0.0017183800000000 ] - [ -0.0024977000000000, 0.0013276800000000, -0.0000153000000000 ] - [ 0.0008434700000000, 0.0005794800000000, -0.0018759800000000 ] - [ -0.0039497100000000, -0.0017114700000000, -0.0018245600000000 ] - [ 0.0031075700000000, 0.0015112500000000, -0.0023477900000000 ] - [ -0.0206085100000000, 0.0154690300000000, -0.0074431600000000 ] - [ 0.0011960100000000, 0.0010567100000000, 0.0012403900000000 ] - [ -0.0009475900000000, 0.0001496100000000, 0.0019293900000000 ] - [ 0.0000104800000000, 0.0021578100000000, 0.0015713500000000 ] - [ -0.0015464700000000, -0.0011816500000000, 0.0014708000000000 ] - [ 0.0015385300000000, -0.0009638500000000, 0.0006613700000000 ] - [ 0.0011739500000000, -0.0022928100000000, 0.0000802500000000 ] - [ 0.0020965800000000, -0.0005300700000000, 0.0025692400000000 ] - [ -0.0001542200000000, 0.0000000000000000, -0.0012571700000000 ] - [ 0.0005007200000000, 0.0000000000000000, -0.0030449900000000 ] - [ -0.0005946800000000, 0.0000000000000000, -0.0021621900000000 ] - [ -0.0007955600000000, 0.0000000000000000, -0.0007698700000000 ] - [ -0.0020503500000000, 0.0000000000000000, 0.0012460400000000 ] - [ 0.0022971700000000, 0.0000000000000000, -0.0021752300000000 ] - [ -0.0047524800000000, 0.0000000000000000, 0.0103768300000000 ] - [ 0.0023386800000000, 0.0000000000000000, -0.0017911200000000 ] - [ -0.0026884700000000, 0.0000000000000000, 0.0024936400000000 ] - [ 0.0001005300000000, 0.0000000000000000, 0.0011097600000000 ] - [ -0.0018291800000000, 0.0000000000000000, 0.0023730300000000 ] - [ 0.0001464400000000, 0.0000000000000000, 0.0013002600000000 ] - [ 0.0000254700000000, 0.0000000000000000, -0.0000300200000000 ] - [ 0.0014342600000000, 0.0000000000000000, 0.0037596600000000 ] - [ -0.0379885600000000, 0.0000000000000000, -0.0080140600000000 ] - [ 0.0074855100000000, 0.0000000000000000, 0.0008776700000000 ] - [ -0.0004724800000000, -0.0002993300000000, 0.0002521700000000 ] - [ 0.0007920100000000, 0.0005079400000000, 0.0004491600000000 ] - [ -0.0086243300000000, -0.0039289000000000, 0.0020827100000000 ] - [ -0.0135480200000000, 0.0177477600000000, -0.0021530000000000 ] - [ 0.0111819000000000, -0.0007571700000000, -0.0045079000000000 ] - [ -0.0014763800000000, 0.0000338600000000, 0.0005605000000000 ] - [ 0.0039816500000000, -0.0031752700000000, -0.0008948900000000 ] - [ -0.0017889900000000, 0.0001357400000000, 0.0007213200000000 ] - [ 0.0111819000000000, 0.0007571700000000, -0.0045079000000000 ] - [ -0.0014763800000000, -0.0000338600000000, 0.0005605000000000 ] - [ 0.0039816500000000, 0.0031752700000000, -0.0008948900000000 ] - [ -0.0017889900000000, -0.0001357400000000, 0.0007213200000000 ] - [ -0.0004724800000000, 0.0002993300000000, 0.0002521700000000 ] - [ 0.0007920100000000, -0.0005079400000000, 0.0004491600000000 ] - [ -0.0086243300000000, 0.0039289000000000, 0.0020827100000000 ] - [ -0.0135480200000000, -0.0177477600000000, -0.0021530000000000 ] - [ 0.1478170000000000, 0.0000000000000000, 0.0146961800000000 ] - [ -0.0079263800000000, 0.0000000000000000, -0.0002985100000000 ] - [ 0.0006559100000000, 0.0000000000000000, -0.0001407500000000 ] - [ -0.0007122300000000, 0.0000000000000000, 0.0005483800000000 ] - [ 0.0017988700000000, 0.0000000000000000, 0.0065854700000000 ] - [ -0.0019348000000000, 0.0000000000000000, -0.0027647000000000 ] - [ 0.0017782700000000, 0.0000000000000000, -0.0048013200000000 ] - [ -0.0019359000000000, 0.0000000000000000, 0.0030083000000000 ] - [ -0.0118564200000000, 0.0000000000000000, -0.0154125100000000 ] - [ -0.0117664300000000, 0.0000000000000000, 0.0130565600000000 ] - [ -0.0054747900000000, 0.0000000000000000, 0.0091428300000000 ] - [ -0.0054858700000000, 0.0000000000000000, -0.0134303600000000 ] - [ -0.0005039000000000, 0.0000000000000000, -0.0004342100000000 ] - [ 0.0003746600000000, 0.0000000000000000, 0.0000681100000000 ] - [ 0.0101769100000000, 0.0000000000000000, 0.0034118000000000 ] - [ -0.0072849400000000, 0.0000000000000000, -0.0012574600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012755400000000, 0.0002214200000000, 0.0002590800000000 ] - [ 0.0003552600000000, 0.0003876200000000, 0.0013914700000000 ] - [ -0.0010124100000000, -0.0003401400000000, 0.0025919100000000 ] - [ 0.0013301200000000, 0.0001877400000000, 0.0029234700000000 ] - [ 0.0181406700000000, 0.0215416000000000, 0.0085848400000000 ] - [ 0.0013214300000000, -0.0003309400000000, 0.0004135200000000 ] - [ -0.0014864100000000, -0.0004515800000000, 0.0030637300000000 ] - [ 0.0002848800000000, -0.0003915600000000, 0.0015001000000000 ] - [ -0.0008531500000000, -0.0013900700000000, 0.0001667900000000 ] - [ 0.0007516000000000, -0.0015306400000000, -0.0010068500000000 ] - [ -0.0010033700000000, -0.0032992000000000, -0.0047941800000000 ] - [ 0.0018582400000000, -0.0015260300000000, -0.0022429700000000 ] - [ 0.0033546000000000, 0.0101404700000000, -0.0058978300000000 ] - [ -0.0000814900000000, 0.0012969500000000, -0.0010700900000000 ] - [ -0.0008748900000000, 0.0012702300000000, -0.0019719700000000 ] - [ -0.0007310200000000, 0.0016138200000000, -0.0010194300000000 ] - [ -0.0036916800000000, 0.0079248000000000, 0.0027260300000000 ] - [ -0.0005659000000000, -0.0005808100000000, -0.0017154700000000 ] - [ 0.0002225200000000, -0.0006235600000000, -0.0008065800000000 ] - [ 0.0000784200000000, -0.0002767400000000, -0.0017564500000000 ] - [ 0.0014931500000000, 0.0004856200000000, -0.0029467700000000 ] - [ -0.0000990500000000, 0.0003511900000000, -0.0017719500000000 ] - [ 0.0017615700000000, -0.0019098000000000, 0.0021979100000000 ] - [ -0.0012087000000000, 0.0003559600000000, -0.0005305200000000 ] - [ -0.0196533300000000, 0.0240809600000000, -0.0061959400000000 ] - [ -0.0019815600000000, 0.0015601600000000, 0.0023787000000000 ] - [ 0.0008473900000000, 0.0014433500000000, -0.0002867400000000 ] - [ -0.0009306100000000, 0.0014948800000000, 0.0012926300000000 ] - [ 0.0019254400000000, -0.0016558100000000, 0.0025170200000000 ] - [ 0.0003014600000000, -0.0014915500000000, 0.0013894500000000 ] - [ 0.0016846800000000, -0.0022052800000000, 0.0001657100000000 ] - [ -0.0006784500000000, -0.0016796600000000, -0.0001460400000000 ] - [ -0.0007355200000000, -0.0002279700000000, -0.0016027000000000 ] - [ -0.0007392000000000, -0.0006445600000000, -0.0016040400000000 ] - [ -0.0007416700000000, -0.0001769300000000, -0.0016047400000000 ] - [ -0.0007405900000000, 0.0002100600000000, -0.0016048200000000 ] - [ 0.0007331300000000, 0.0003073900000000, -0.0016137600000000 ] - [ 0.0007416800000000, -0.0000263800000000, -0.0016049200000000 ] - [ 0.0006996800000000, 0.0000951400000000, -0.0015538200000000 ] - [ 0.0007509900000000, 0.0002455700000000, -0.0016018600000000 ] - [ -0.0007463200000000, -0.0007294900000000, 0.0016148100000000 ] - [ -0.0007403200000000, -0.0001430500000000, 0.0016050900000000 ] - [ -0.0007427600000000, 0.0002574200000000, 0.0016060700000000 ] - [ -0.0007406100000000, -0.0000181000000000, 0.0016051700000000 ] - [ 0.0007413700000000, 0.0002598300000000, 0.0016051300000000 ] - [ 0.0007414500000000, -0.0001910000000000, 0.0016087000000000 ] - [ 0.0009066500000000, 0.0015177900000000, 0.0016763800000000 ] - [ 0.0007244600000000, -0.0000519800000000, 0.0015995900000000 ] - [ 0.0005937500000000, -0.0000315800000000, 0.0004014900000000 ] - [ -0.0008577800000000, -0.0003052100000000, 0.0001851500000000 ] - [ 0.0060221500000000, 0.0011543700000000, -0.0024170300000000 ] - [ -0.0179400900000000, 0.0072591100000000, -0.0002511900000000 ] - [ -0.0003059400000000, 0.0045167200000000, 0.0121413600000000 ] - [ 0.0002221200000000, 0.0003817200000000, 0.0005176100000000 ] - [ 0.0035360700000000, 0.0021839700000000, -0.0094095800000000 ] - [ -0.0003365500000000, -0.0007322500000000, -0.0002135500000000 ] - [ 0.0003214400000000, 0.0045343000000000, -0.0122137700000000 ] - [ -0.0002294300000000, 0.0003864600000000, -0.0005207300000000 ] - [ -0.0035390000000000, 0.0020833700000000, 0.0094691300000000 ] - [ 0.0003308500000000, -0.0007373700000000, 0.0002118800000000 ] - [ -0.0005976800000000, -0.0000303200000000, -0.0004062500000000 ] - [ 0.0008599000000000, -0.0003076000000000, -0.0001875100000000 ] - [ -0.0060377600000000, 0.0011486100000000, 0.0023704900000000 ] - [ 0.0180670000000000, 0.0071551300000000, 0.0002334400000000 ] - [ -0.0000032900000000, -0.1122320200000000, 0.0008856600000000 ] - [ -0.0002700500000000, -0.0026975400000000, 0.0002975000000000 ] - [ -0.0002622000000000, -0.0034525100000000, 0.0002697800000000 ] - [ -0.0002664200000000, -0.0019134300000000, 0.0002839100000000 ] - [ 0.0002728100000000, 0.0070101300000000, 0.0002849000000000 ] - [ 0.0002605100000000, 0.0030940100000000, 0.0002879500000000 ] - [ 0.0002673200000000, 0.0070101900000000, 0.0003043900000000 ] - [ 0.0002574800000000, 0.0030942900000000, 0.0002903800000000 ] - [ -0.0002495600000000, -0.0076273900000000, -0.0002813000000000 ] - [ -0.0002898700000000, -0.0076275800000000, -0.0002622800000000 ] - [ -0.0002153600000000, -0.0039089200000000, -0.0003174000000000 ] - [ -0.0002890600000000, -0.0039092600000000, -0.0003482400000000 ] - [ 0.0002634300000000, 0.0042026700000000, -0.0002988800000000 ] - [ 0.0002591300000000, 0.0019247200000000, -0.0002904200000000 ] - [ 0.0001957400000000, 0.0293318300000000, -0.0002632700000000 ] - [ 0.0002640500000000, 0.0036842700000000, -0.0002865000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012565200000000, -0.0000651800000000, -0.0003001000000000 ] - [ 0.0013424700000000, 0.0010377500000000, -0.0001308400000000 ] - [ 0.0011936100000000, 0.0029707800000000, 0.0018925700000000 ] - [ 0.0006909400000000, 0.0005578100000000, 0.0035706300000000 ] - [ 0.0118373600000000, 0.0070633500000000, 0.0077008300000000 ] - [ -0.0010140500000000, -0.0013790400000000, 0.0026143700000000 ] - [ 0.0003028500000000, -0.0004925200000000, -0.0007356700000000 ] - [ 0.0000488400000000, -0.0002911000000000, 0.0009355600000000 ] - [ 0.0007860300000000, -0.0009195000000000, -0.0030184200000000 ] - [ 0.0008039600000000, -0.0013038500000000, -0.0014649500000000 ] - [ 0.0014908000000000, -0.0013414300000000, 0.0008443800000000 ] - [ -0.0007627800000000, -0.0006968000000000, -0.0006657400000000 ] - [ -0.0025531900000000, 0.0009183200000000, 0.0047919200000000 ] - [ -0.0007782100000000, 0.0016594900000000, 0.0001088700000000 ] - [ -0.0006748100000000, 0.0005784900000000, -0.0032312400000000 ] - [ 0.0007533500000000, -0.0005344200000000, -0.0029019900000000 ] - [ -0.0025531900000000, -0.0009183200000000, 0.0047919200000000 ] - [ -0.0007782100000000, -0.0016594900000000, 0.0001088700000000 ] - [ -0.0006748100000000, -0.0005784900000000, -0.0032312400000000 ] - [ 0.0007533500000000, 0.0005344200000000, -0.0029019900000000 ] - [ 0.0007860300000000, 0.0009195000000000, -0.0030184200000000 ] - [ 0.0008039600000000, 0.0013038500000000, -0.0014649500000000 ] - [ 0.0014908000000000, 0.0013414300000000, 0.0008443800000000 ] - [ -0.0007627800000000, 0.0006968000000000, -0.0006657400000000 ] - [ 0.0118373600000000, -0.0070633500000000, 0.0077008300000000 ] - [ -0.0010140500000000, 0.0013790400000000, 0.0026143700000000 ] - [ 0.0003028500000000, 0.0004925200000000, -0.0007356700000000 ] - [ 0.0000488400000000, 0.0002911000000000, 0.0009355600000000 ] - [ -0.0012565200000000, 0.0000651800000000, -0.0003001000000000 ] - [ 0.0013424700000000, -0.0010377500000000, -0.0001308400000000 ] - [ 0.0011936100000000, -0.0029707800000000, 0.0018925700000000 ] - [ 0.0006909400000000, -0.0005578100000000, 0.0035706300000000 ] - [ -0.0000957600000000, 0.0000000000000000, -0.0008468800000000 ] - [ -0.0004634100000000, 0.0000000000000000, -0.0003022400000000 ] - [ -0.0011106900000000, 0.0000000000000000, -0.0020261000000000 ] - [ -0.0011501400000000, 0.0000000000000000, -0.0026708400000000 ] - [ -0.0008396200000000, 0.0000000000000000, -0.0096358800000000 ] - [ 0.0019434200000000, 0.0000000000000000, -0.0017898300000000 ] - [ -0.0070104000000000, 0.0000000000000000, 0.0544058500000000 ] - [ -0.0000928500000000, 0.0000000000000000, -0.0018900700000000 ] - [ -0.0012014900000000, 0.0000000000000000, 0.0029183500000000 ] - [ -0.0010958800000000, 0.0000000000000000, 0.0015161800000000 ] - [ -0.0001294100000000, 0.0000000000000000, -0.0009326600000000 ] - [ -0.0002779000000000, 0.0000000000000000, 0.0017043300000000 ] - [ 0.0003712500000000, 0.0000000000000000, 0.0003354400000000 ] - [ 0.0000787000000000, 0.0000000000000000, 0.0003047300000000 ] - [ 0.0100998700000000, 0.0000000000000000, 0.0070108800000000 ] - [ 0.0034771200000000, 0.0000000000000000, 0.0036010700000000 ] - [ -0.0001955400000000, -0.0004134000000000, 0.0009624100000000 ] - [ -0.0000024800000000, -0.0000111200000000, 0.0014418600000000 ] - [ 0.0005021600000000, -0.0008933700000000, -0.0034419900000000 ] - [ -0.0011222900000000, -0.0024844400000000, -0.0074589800000000 ] - [ 0.0030723900000000, 0.0107751000000000, 0.0108191900000000 ] - [ -0.0001462300000000, 0.0001093800000000, -0.0002495600000000 ] - [ -0.0050638500000000, -0.0133002700000000, 0.0076455200000000 ] - [ -0.0003042800000000, -0.0005839100000000, -0.0000728000000000 ] - [ 0.0030723900000000, -0.0107751000000000, 0.0108191900000000 ] - [ -0.0001462300000000, -0.0001093800000000, -0.0002495600000000 ] - [ -0.0050638500000000, 0.0133002700000000, 0.0076455200000000 ] - [ -0.0003042800000000, 0.0005839100000000, -0.0000728000000000 ] - [ -0.0001955400000000, 0.0004134000000000, 0.0009624100000000 ] - [ -0.0000024800000000, 0.0000111200000000, 0.0014418600000000 ] - [ 0.0005021600000000, 0.0008933700000000, -0.0034419900000000 ] - [ -0.0011222900000000, 0.0024844400000000, -0.0074589800000000 ] - [ -0.0139602500000000, 0.0000000000000000, -0.1262600600000000 ] - [ 0.0003297800000000, 0.0000000000000000, 0.0003117200000000 ] - [ 0.0001789200000000, 0.0000000000000000, 0.0114069800000000 ] - [ -0.0005135500000000, 0.0000000000000000, 0.0002432800000000 ] - [ -0.0048353100000000, 0.0000000000000000, 0.0020937700000000 ] - [ 0.0029626300000000, 0.0000000000000000, 0.0003113600000000 ] - [ 0.0065870100000000, 0.0000000000000000, 0.0020551300000000 ] - [ -0.0028039300000000, 0.0000000000000000, 0.0002964300000000 ] - [ 0.0131443000000000, 0.0000000000000000, 0.0047573100000000 ] - [ -0.0152454300000000, 0.0000000000000000, 0.0047418200000000 ] - [ -0.0135201200000000, 0.0000000000000000, 0.0062770100000000 ] - [ 0.0091905400000000, 0.0000000000000000, 0.0062601500000000 ] - [ 0.0003858300000000, 0.0000000000000000, 0.0079651500000000 ] - [ -0.0001097600000000, 0.0000000000000000, -0.0005605800000000 ] - [ -0.0034117100000000, 0.0000000000000000, -0.0114208200000000 ] - [ 0.0012171600000000, 0.0000000000000000, 0.0005073000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0019003500000000, 0.0019413900000000, 0.0030758500000000 ] - [ -0.0006866000000000, 0.0008408100000000, 0.0029083400000000 ] - [ -0.0005511100000000, -0.0010787300000000, 0.0009068000000000 ] - [ -0.0000388300000000, 0.0013198400000000, -0.0007740300000000 ] - [ -0.0127033800000000, -0.0090908300000000, -0.0049435400000000 ] - [ 0.0003813600000000, -0.0004991500000000, 0.0001625800000000 ] - [ -0.0009514300000000, -0.0013877800000000, 0.0035367200000000 ] - [ -0.0006910800000000, -0.0015850700000000, 0.0018578600000000 ] - [ -0.0001420900000000, -0.0009599400000000, 0.0002053800000000 ] - [ -0.0001585000000000, -0.0005733600000000, -0.0013214800000000 ] - [ -0.0007840800000000, -0.0003556600000000, -0.0035372200000000 ] - [ 0.0013966800000000, -0.0011804200000000, -0.0021086100000000 ] - [ 0.0022585300000000, 0.0013528200000000, -0.0080069800000000 ] - [ 0.0001256400000000, 0.0002171100000000, -0.0029012500000000 ] - [ 0.0000262600000000, 0.0012832600000000, 0.0004423900000000 ] - [ -0.0013840400000000, 0.0023981100000000, 0.0001149000000000 ] - [ 0.0022585300000000, -0.0013528200000000, -0.0080069800000000 ] - [ 0.0001256400000000, -0.0002171100000000, -0.0029012500000000 ] - [ 0.0000262600000000, -0.0012832600000000, 0.0004423900000000 ] - [ -0.0013840400000000, -0.0023981100000000, 0.0001149000000000 ] - [ -0.0001420900000000, 0.0009599400000000, 0.0002053800000000 ] - [ -0.0001585000000000, 0.0005733600000000, -0.0013214800000000 ] - [ -0.0007840800000000, 0.0003556600000000, -0.0035372200000000 ] - [ 0.0013966800000000, 0.0011804200000000, -0.0021086100000000 ] - [ -0.0127033800000000, 0.0090908300000000, -0.0049435400000000 ] - [ 0.0003813600000000, 0.0004991500000000, 0.0001625800000000 ] - [ -0.0009514300000000, 0.0013877800000000, 0.0035367200000000 ] - [ -0.0006910800000000, 0.0015850700000000, 0.0018578600000000 ] - [ 0.0019003500000000, -0.0019413900000000, 0.0030758500000000 ] - [ -0.0006866000000000, -0.0008408100000000, 0.0029083400000000 ] - [ -0.0005511100000000, 0.0010787300000000, 0.0009068000000000 ] - [ -0.0000388300000000, -0.0013198400000000, -0.0007740300000000 ] - [ -0.0013983900000000, 0.0000000000000000, -0.0023521200000000 ] - [ -0.0010123800000000, 0.0000000000000000, -0.0029022900000000 ] - [ -0.0003678400000000, 0.0000000000000000, -0.0011701200000000 ] - [ -0.0003322500000000, 0.0000000000000000, -0.0005213800000000 ] - [ 0.0023439700000000, 0.0000000000000000, 0.0064687600000000 ] - [ -0.0004578900000000, 0.0000000000000000, -0.0014029000000000 ] - [ 0.0075807300000000, 0.0000000000000000, -0.0545860300000000 ] - [ 0.0015741600000000, 0.0000000000000000, -0.0013092800000000 ] - [ -0.0002870900000000, 0.0000000000000000, 0.0002638100000000 ] - [ -0.0003832800000000, 0.0000000000000000, 0.0016722900000000 ] - [ -0.0013634400000000, 0.0000000000000000, 0.0041252300000000 ] - [ -0.0012032000000000, 0.0000000000000000, 0.0014999500000000 ] - [ 0.0011022100000000, 0.0000000000000000, 0.0028626300000000 ] - [ 0.0014070000000000, 0.0000000000000000, 0.0028885800000000 ] - [ -0.0085231200000000, 0.0000000000000000, -0.0038129800000000 ] - [ -0.0019929700000000, 0.0000000000000000, -0.0003820800000000 ] - [ 0.0001935300000000, 0.0004099400000000, -0.0009711800000000 ] - [ 0.0000032400000000, 0.0000017700000000, -0.0014338400000000 ] - [ -0.0004548300000000, 0.0009015300000000, 0.0033986900000000 ] - [ 0.0009837500000000, 0.0025965900000000, 0.0074171800000000 ] - [ -0.0031074000000000, -0.0109795700000000, -0.0108988300000000 ] - [ 0.0001456200000000, -0.0001061400000000, 0.0002523200000000 ] - [ 0.0050411200000000, 0.0131627200000000, -0.0076045500000000 ] - [ 0.0002959400000000, 0.0005781200000000, 0.0000688100000000 ] - [ -0.0031074000000000, 0.0109795700000000, -0.0108988300000000 ] - [ 0.0001456200000000, 0.0001061400000000, 0.0002523200000000 ] - [ 0.0050411200000000, -0.0131627200000000, -0.0076045500000000 ] - [ 0.0002959400000000, -0.0005781200000000, 0.0000688100000000 ] - [ 0.0001935300000000, -0.0004099400000000, -0.0009711800000000 ] - [ 0.0000032400000000, -0.0000017700000000, -0.0014338400000000 ] - [ -0.0004548300000000, -0.0009015300000000, 0.0033986900000000 ] - [ 0.0009837500000000, -0.0025965900000000, 0.0074171800000000 ] - [ 0.0141520000000000, 0.0000000000000000, 0.1247318800000000 ] - [ -0.0008486900000000, 0.0000000000000000, 0.0002770000000000 ] - [ -0.0006725400000000, 0.0000000000000000, -0.0108237600000000 ] - [ -0.0000045500000000, 0.0000000000000000, 0.0003289700000000 ] - [ 0.0053551300000000, 0.0000000000000000, -0.0014895500000000 ] - [ -0.0024527100000000, 0.0000000000000000, 0.0002798900000000 ] - [ -0.0060344600000000, 0.0000000000000000, -0.0015278600000000 ] - [ 0.0032943600000000, 0.0000000000000000, 0.0002671400000000 ] - [ -0.0137309600000000, 0.0000000000000000, -0.0053031300000000 ] - [ 0.0148149100000000, 0.0000000000000000, -0.0053182400000000 ] - [ 0.0128786100000000, 0.0000000000000000, -0.0068130900000000 ] - [ -0.0096051800000000, 0.0000000000000000, -0.0068312700000000 ] - [ 0.0001192900000000, 0.0000000000000000, -0.0085190700000000 ] - [ 0.0006165000000000, 0.0000000000000000, -0.0000248700000000 ] - [ 0.0039568700000000, 0.0000000000000000, 0.0108130500000000 ] - [ -0.0007221500000000, 0.0000000000000000, -0.0010817900000000 ]