# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17bc6206-8627-4e64-80a6-51dc160f808c/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 Sr(NdS2)2 / I-42d (122) / materials id 37108](https://mdr.nims.go.jp/datasets/a028ce9f-d26a-4dc5-bd37-6c0356b71574) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.282161725000000, 4.282161725000000, 4.278463945000000 ] # a - [ 4.282161725000000, -4.282161725000000, 4.278463945000000 ] # b - [ 4.282161725000000, 4.282161725000000, -4.278463945000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.875000000000000, 0.497339230000000, 0.122339230000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.247339230000000, 0.125000000000000, 0.622339230000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.375000000000000, 0.752660770000000, 0.877660770000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.502660770000000, 0.625000000000000, 0.377660770000000 ] mass: 144.242000 - symbol: S # 5 coordinates: [ 0.615399390000000, 0.021486720000000, 0.748959630000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.134600610000000, 0.383560240000000, 0.906087330000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.771486720000000, 0.865399390000000, 0.248959630000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.978513280000000, 0.727472910000000, 0.593912670000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.272527090000000, 0.866439760000000, 0.251040370000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.133560240000000, 0.384600610000000, 0.406087330000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.477472910000000, 0.228513280000000, 0.093912670000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.616439760000000, 0.522527090000000, 0.751040370000000 ] mass: 32.065000 - symbol: Sr # 13 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.116763455495133, 0.116864371519204 ] # a* - [ 0.116763455495133, 0.000000000000000, 0.116864371519204 ] # b* - [ 0.116763455495133, 0.116763455495133, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.564323450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.564323450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.556927890000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.872339230000000, 0.250000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.250000000000000, 0.372339230000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.127660770000000, 0.750000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.250000000000000, 0.127660770000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.372339230000000, 0.750000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 6 coordinates: [ 0.750000000000000, 0.872339230000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 7 coordinates: [ 0.627660770000000, 0.250000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 8 coordinates: [ 0.750000000000000, 0.627660770000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.077523480000000, 0.671436150000000, 0.943963240000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.077523480000000, 0.828563850000000, 0.306036760000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.171436150000000, 0.077523480000000, 0.693963240000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.171436150000000, 0.422476520000000, 0.556036760000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.922476520000000, 0.328563850000000, 0.943963240000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.828563850000000, 0.577523480000000, 0.556036760000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.422476520000000, 0.671436150000000, 0.806036760000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.328563850000000, 0.422476520000000, 0.193963240000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.577523480000000, 0.171436150000000, 0.443963240000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 18 coordinates: [ 0.577523480000000, 0.328563850000000, 0.806036760000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 19 coordinates: [ 0.671436150000000, 0.577523480000000, 0.193963240000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 20 coordinates: [ 0.671436150000000, 0.922476520000000, 0.056036760000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 21 coordinates: [ 0.422476520000000, 0.828563850000000, 0.443963240000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.328563850000000, 0.077523480000000, 0.056036760000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.922476520000000, 0.171436150000000, 0.306036760000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.828563850000000, 0.922476520000000, 0.693963240000000 ] mass: 32.065000 reduced_to: 16 - symbol: Sr # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 26supercell: lattice: - [ 8.564323450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.564323450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.113855780000002 ] # c points: - symbol: Nd # 1 coordinates: [ 0.872339230000000, 0.250000000000000, 0.312500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.872339230000000, 0.250000000000000, 0.812500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.250000000000000, 0.372339230000000, 0.437500000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.250000000000000, 0.372339230000000, 0.937500000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 5 coordinates: [ 0.127660770000000, 0.750000000000000, 0.312500000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.127660770000000, 0.750000000000000, 0.812500000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.250000000000000, 0.127660770000000, 0.187500000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.250000000000000, 0.127660770000000, 0.687500000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.372339230000000, 0.750000000000000, 0.062500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 10 coordinates: [ 0.372339230000000, 0.750000000000000, 0.562500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 11 coordinates: [ 0.750000000000000, 0.872339230000000, 0.187500000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 12 coordinates: [ 0.750000000000000, 0.872339230000000, 0.687500000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 13 coordinates: [ 0.627660770000000, 0.250000000000000, 0.062500000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 14 coordinates: [ 0.627660770000000, 0.250000000000000, 0.562500000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 15 coordinates: [ 0.750000000000000, 0.627660770000000, 0.437500000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 16 coordinates: [ 0.750000000000000, 0.627660770000000, 0.937500000000000 ] mass: 144.242000 reduced_to: 7 - symbol: S # 17 coordinates: [ 0.077523480000000, 0.671436150000000, 0.471981620000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.077523480000000, 0.671436150000000, 0.971981620000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.077523480000000, 0.828563850000000, 0.153018380000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.077523480000000, 0.828563850000000, 0.653018380000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.171436150000000, 0.077523480000000, 0.346981620000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.171436150000000, 0.077523480000000, 0.846981620000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.171436150000000, 0.422476520000000, 0.278018380000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.171436150000000, 0.422476520000000, 0.778018380000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.922476520000000, 0.328563850000000, 0.471981620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.922476520000000, 0.328563850000000, 0.971981620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.828563850000000, 0.577523480000000, 0.278018380000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.828563850000000, 0.577523480000000, 0.778018380000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.422476520000000, 0.671436150000000, 0.403018380000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.422476520000000, 0.671436150000000, 0.903018380000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.328563850000000, 0.422476520000000, 0.096981620000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.328563850000000, 0.422476520000000, 0.596981620000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.577523480000000, 0.171436150000000, 0.221981620000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 34 coordinates: [ 0.577523480000000, 0.171436150000000, 0.721981620000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 35 coordinates: [ 0.577523480000000, 0.328563850000000, 0.403018380000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 36 coordinates: [ 0.577523480000000, 0.328563850000000, 0.903018380000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 37 coordinates: [ 0.671436150000000, 0.577523480000000, 0.096981620000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 38 coordinates: [ 0.671436150000000, 0.577523480000000, 0.596981620000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 39 coordinates: [ 0.671436150000000, 0.922476520000000, 0.028018380000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 40 coordinates: [ 0.671436150000000, 0.922476520000000, 0.528018380000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 41 coordinates: [ 0.422476520000000, 0.828563850000000, 0.221981620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.422476520000000, 0.828563850000000, 0.721981620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.328563850000000, 0.077523480000000, 0.028018380000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.328563850000000, 0.077523480000000, 0.528018380000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.922476520000000, 0.171436150000000, 0.153018380000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.922476520000000, 0.171436150000000, 0.653018380000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.828563850000000, 0.922476520000000, 0.346981620000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.828563850000000, 0.922476520000000, 0.846981620000000 ] mass: 32.065000 reduced_to: 31 - symbol: Sr # 49 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 54 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 51born_effective_charge:- # 1 (Nd) - [ 3.933773750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.327140380000000, 0.464608270000000 ] - [ -0.000000000000000, 0.349262020000000, 3.911278080000000 ]- # 2 (Nd) - [ 4.327140380000000, -0.000000000000000, 0.464608270000000 ] - [ -0.000000000000000, 3.933773750000000, -0.000000000000000 ] - [ 0.349262020000000, 0.000000000000000, 3.911278080000000 ]- # 3 (Nd) - [ 3.933773750000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.327140380000000, -0.464608270000000 ] - [ 0.000000000000000, -0.349262020000000, 3.911278080000000 ]- # 4 (Nd) - [ 4.327140380000000, -0.000000000000000, -0.464608270000000 ] - [ -0.000000000000000, 3.933773750000000, 0.000000000000000 ] - [ -0.349262020000000, -0.000000000000000, 3.911278080000000 ]- # 5 (S) - [ -3.059172780000000, 0.063943160000000, -0.215140540000000 ] - [ 0.152921440000000, -2.315184570000000, 0.137493550000000 ] - [ -0.327146870000000, 0.044327210000000, -2.675776190000000 ]- # 6 (S) - [ -3.059172780000000, -0.063943160000000, 0.215140540000000 ] - [ -0.152921440000000, -2.315184570000000, 0.137493550000000 ] - [ 0.327146870000000, 0.044327210000000, -2.675776190000000 ]- # 7 (S) - [ -2.315184570000000, 0.152921440000000, 0.137493550000000 ] - [ 0.063943160000000, -3.059172780000000, -0.215140540000000 ] - [ 0.044327210000000, -0.327146870000000, -2.675776190000000 ]- # 8 (S) - [ -2.315184570000000, -0.152921440000000, -0.137493550000000 ] - [ -0.063943160000000, -3.059172780000000, -0.215140540000000 ] - [ -0.044327210000000, -0.327146870000000, -2.675776190000000 ]- # 9 (S) - [ -3.059172780000000, 0.063943160000000, 0.215140540000000 ] - [ 0.152921440000000, -2.315184570000000, -0.137493550000000 ] - [ 0.327146870000000, -0.044327210000000, -2.675776190000000 ]- # 10 (S) - [ -2.315184570000000, -0.152921440000000, 0.137493550000000 ] - [ -0.063943160000000, -3.059172780000000, 0.215140540000000 ] - [ 0.044327210000000, 0.327146870000000, -2.675776190000000 ]- # 11 (S) - [ -3.059172780000000, -0.063943160000000, -0.215140540000000 ] - [ -0.152921440000000, -2.315184570000000, -0.137493550000000 ] - [ -0.327146870000000, -0.044327210000000, -2.675776190000000 ]- # 12 (S) - [ -2.315184570000000, 0.152921440000000, -0.137493550000000 ] - [ 0.063943160000000, -3.059172780000000, 0.215140540000000 ] - [ -0.044327210000000, 0.327146870000000, -2.675776190000000 ]- # 13 (Sr) - [ 2.487800560000000, 0.101959000000000, 0.000000000000000 ] - [ -0.101959000000000, 2.487800560000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.880548580000000 ]- # 14 (Sr) - [ 2.487800560000000, -0.101959000000000, 0.000000000000000 ] - [ 0.101959000000000, 2.487800560000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.880548580000000 ]dielectric_constant: - [ 8.427150530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.427150530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.004419560000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0585887200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001071600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0108248000000000, 0.0033880600000000, 0.0087801600000000 ] - [ 0.0001029700000000, -0.0000967700000000, -0.0002450900000000 ] - [ -0.0028532000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000822000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0108248000000000, -0.0033880600000000, -0.0087801600000000 ] - [ 0.0001029700000000, 0.0000967700000000, 0.0002450900000000 ] - [ 0.0001488700000000, 0.0002989700000000, -0.0000007400000000 ] - [ 0.0001488700000000, -0.0002989700000000, 0.0000007400000000 ] - [ -0.0014969200000000, 0.0033571300000000, 0.0016286200000000 ] - [ -0.0000665600000000, -0.0000952300000000, -0.0000856700000000 ] - [ -0.0015422800000000, -0.0007708800000000, 0.0039015600000000 ] - [ -0.0015422800000000, 0.0007708800000000, -0.0039015600000000 ] - [ -0.0014969200000000, -0.0033571300000000, -0.0016286200000000 ] - [ -0.0000665600000000, 0.0000952300000000, 0.0000856700000000 ] - [ 0.0007223300000000, -0.0001814800000000, -0.0005837700000000 ] - [ -0.0000370100000000, 0.0000432400000000, 0.0001786500000000 ] - [ 0.0007223300000000, 0.0001814800000000, 0.0005837700000000 ] - [ -0.0000370100000000, -0.0000432400000000, -0.0001786500000000 ] - [ 0.0047378600000000, -0.0009010500000000, 0.0016129100000000 ] - [ -0.0000270600000000, -0.0000049600000000, -0.0001207300000000 ] - [ 0.0047378600000000, 0.0009010500000000, -0.0016129100000000 ] - [ -0.0000270600000000, 0.0000049600000000, 0.0001207300000000 ] - [ 0.0061421000000000, 0.0013816100000000, 0.0054003600000000 ] - [ 0.0001576500000000, 0.0000933500000000, 0.0001317900000000 ] - [ 0.0054036900000000, -0.0038062300000000, 0.0015005200000000 ] - [ 0.0000375000000000, -0.0000159900000000, 0.0000876800000000 ] - [ -0.0019838200000000, 0.0007690000000000, -0.0006025900000000 ] - [ -0.0000454300000000, 0.0000073400000000, 0.0000588600000000 ] - [ -0.0013357900000000, 0.0003296100000000, 0.0007384800000000 ] - [ -0.0006836700000000, 0.0000451600000000, -0.0001883800000000 ] - [ 0.0028822000000000, 0.0003477700000000, -0.0012694600000000 ] - [ -0.0003317300000000, -0.0000989600000000, 0.0004464300000000 ] - [ 0.0028822000000000, -0.0003477700000000, 0.0012694600000000 ] - [ -0.0003317300000000, 0.0000989600000000, -0.0004464300000000 ] - [ 0.0001869300000000, 0.0002256600000000, -0.0002218600000000 ] - [ 0.0003646800000000, 0.0000602200000000, 0.0000766900000000 ] - [ 0.0003646800000000, -0.0000602200000000, -0.0000766900000000 ] - [ 0.0001869300000000, -0.0002256600000000, 0.0002218600000000 ] - [ -0.0019838200000000, -0.0007690000000000, 0.0006025900000000 ] - [ -0.0000454300000000, -0.0000073400000000, -0.0000588600000000 ] - [ -0.0006836700000000, -0.0000451600000000, 0.0001883800000000 ] - [ -0.0013357900000000, -0.0003296100000000, -0.0007384800000000 ] - [ 0.0061421000000000, -0.0013816100000000, -0.0054003600000000 ] - [ 0.0001576500000000, -0.0000933500000000, -0.0001317900000000 ] - [ 0.0054036900000000, 0.0038062300000000, -0.0015005200000000 ] - [ 0.0000375000000000, 0.0000159900000000, -0.0000876800000000 ] - [ 0.0076233200000000, 0.0057778500000000, -0.0021463900000000 ] - [ 0.0000669100000000, 0.0000933400000000, 0.0000030400000000 ] - [ 0.0003090600000000, 0.0000848500000000, -0.0002532300000000 ] - [ -0.0013449400000000, -0.0014549900000000, 0.0028887200000000 ] - [ -0.0013449400000000, 0.0014549900000000, -0.0028887200000000 ] - [ 0.0003090600000000, -0.0000848500000000, 0.0002532300000000 ] - [ 0.0076233200000000, -0.0057778500000000, 0.0021463900000000 ] - [ 0.0000669100000000, -0.0000933400000000, -0.0000030400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0584275700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000928500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0107314700000000, -0.0033494800000000, -0.0086730000000000 ] - [ -0.0001100100000000, 0.0000782400000000, 0.0002374300000000 ] - [ 0.0028407000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000991300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0107314700000000, 0.0033494800000000, 0.0086730000000000 ] - [ -0.0001100100000000, -0.0000782400000000, -0.0002374300000000 ] - [ -0.0001657700000000, -0.0002959400000000, -0.0000078800000000 ] - [ -0.0001657700000000, 0.0002959400000000, 0.0000078800000000 ] - [ 0.0015500100000000, -0.0033800500000000, -0.0016046100000000 ] - [ 0.0000686800000000, 0.0000797300000000, 0.0000848500000000 ] - [ 0.0015723200000000, 0.0007666800000000, -0.0039203700000000 ] - [ 0.0015723200000000, -0.0007666800000000, 0.0039203700000000 ] - [ 0.0015500100000000, 0.0033800500000000, 0.0016046100000000 ] - [ 0.0000686800000000, -0.0000797300000000, -0.0000848500000000 ] - [ -0.0007261400000000, 0.0001911600000000, 0.0005591500000000 ] - [ 0.0000213300000000, -0.0000331100000000, -0.0001997600000000 ] - [ -0.0007261400000000, -0.0001911600000000, -0.0005591500000000 ] - [ 0.0000213300000000, 0.0000331100000000, 0.0001997600000000 ] - [ -0.0041943400000000, 0.0006298100000000, -0.0015327500000000 ] - [ 0.0000409300000000, -0.0000132500000000, 0.0000976800000000 ] - [ -0.0041943400000000, -0.0006298100000000, 0.0015327500000000 ] - [ 0.0000409300000000, 0.0000132500000000, -0.0000976800000000 ] - [ -0.0062367000000000, -0.0013962800000000, -0.0054540900000000 ] - [ -0.0001393700000000, -0.0000987600000000, -0.0001622400000000 ] - [ -0.0053257400000000, 0.0037456600000000, -0.0014817700000000 ] - [ -0.0000494500000000, -0.0000010600000000, -0.0000668600000000 ] - [ 0.0020074100000000, -0.0007784800000000, 0.0006146300000000 ] - [ 0.0000620400000000, 0.0000035600000000, -0.0000363100000000 ] - [ 0.0013235800000000, -0.0003168700000000, -0.0007351100000000 ] - [ 0.0006711400000000, -0.0000298000000000, 0.0001604500000000 ] - [ -0.0033875400000000, -0.0004251200000000, 0.0010279700000000 ] - [ 0.0003142200000000, 0.0001118800000000, -0.0004742600000000 ] - [ -0.0033875400000000, 0.0004251200000000, -0.0010279700000000 ] - [ 0.0003142200000000, -0.0001118800000000, 0.0004742600000000 ] - [ -0.0001829400000000, -0.0002469600000000, 0.0002009400000000 ] - [ -0.0003647300000000, -0.0000771700000000, -0.0000929800000000 ] - [ -0.0003647300000000, 0.0000771700000000, 0.0000929800000000 ] - [ -0.0001829400000000, 0.0002469600000000, -0.0002009400000000 ] - [ 0.0020074100000000, 0.0007784800000000, -0.0006146300000000 ] - [ 0.0000620400000000, -0.0000035600000000, 0.0000363100000000 ] - [ 0.0006711400000000, 0.0000298000000000, -0.0001604500000000 ] - [ 0.0013235800000000, 0.0003168700000000, 0.0007351100000000 ] - [ -0.0062367000000000, 0.0013962800000000, 0.0054540900000000 ] - [ -0.0001393700000000, 0.0000987600000000, 0.0001622400000000 ] - [ -0.0053257400000000, -0.0037456600000000, 0.0014817700000000 ] - [ -0.0000494500000000, 0.0000010600000000, 0.0000668600000000 ] - [ -0.0076766900000000, -0.0058546400000000, 0.0021847200000000 ] - [ -0.0000659400000000, -0.0000951500000000, -0.0000028300000000 ] - [ -0.0003159700000000, -0.0000793400000000, 0.0002587800000000 ] - [ 0.0013110200000000, 0.0014638600000000, -0.0028938200000000 ] - [ 0.0013110200000000, -0.0014638600000000, 0.0028938200000000 ] - [ -0.0003159700000000, 0.0000793400000000, -0.0002587800000000 ] - [ -0.0076766900000000, 0.0058546400000000, -0.0021847200000000 ] - [ -0.0000659400000000, 0.0000951500000000, 0.0000028300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000379600000000, -0.0737529600000000, -0.0039128300000000 ] - [ -0.0000061300000000, -0.0000089900000000, 0.0005132100000000 ] - [ 0.0029534500000000, -0.0015362800000000, 0.0026006600000000 ] - [ -0.0001247000000000, -0.0000766300000000, 0.0000688200000000 ] - [ 0.0000536800000000, 0.0082078900000000, 0.0015674100000000 ] - [ 0.0000073900000000, 0.0000292900000000, 0.0001692200000000 ] - [ -0.0029516200000000, -0.0015102200000000, 0.0026107900000000 ] - [ 0.0001236900000000, -0.0000584500000000, 0.0000668700000000 ] - [ -0.0003064600000000, 0.0006253100000000, 0.0000656200000000 ] - [ 0.0002886900000000, 0.0006241000000000, 0.0000681800000000 ] - [ 0.0029280200000000, 0.0107509800000000, 0.0072515400000000 ] - [ -0.0001226800000000, 0.0000994300000000, -0.0003180800000000 ] - [ 0.0007809200000000, -0.0013269500000000, 0.0011783700000000 ] - [ -0.0007567900000000, -0.0013072800000000, 0.0011541800000000 ] - [ -0.0029775300000000, 0.0108046000000000, 0.0074078000000000 ] - [ 0.0001256600000000, 0.0001137200000000, -0.0003260000000000 ] - [ 0.0003685600000000, -0.0014269100000000, 0.0003397800000000 ] - [ -0.0000865500000000, -0.0001271900000000, -0.0000666100000000 ] - [ -0.0003935000000000, -0.0014626500000000, 0.0003674700000000 ] - [ 0.0000684800000000, -0.0001392500000000, -0.0000548900000000 ] - [ -0.0021067200000000, 0.0048445300000000, -0.0011145700000000 ] - [ 0.0000060600000000, -0.0000239600000000, -0.0002029900000000 ] - [ 0.0023247800000000, 0.0050164300000000, -0.0011381100000000 ] - [ 0.0000062400000000, -0.0000053800000000, -0.0001868600000000 ] - [ 0.0011959700000000, 0.0042615500000000, 0.0045915700000000 ] - [ 0.0001124000000000, 0.0004381500000000, -0.0004914600000000 ] - [ -0.0038181700000000, 0.0113597800000000, -0.0056341600000000 ] - [ -0.0000471200000000, 0.0000228100000000, -0.0001359800000000 ] - [ -0.0001365800000000, -0.0011101800000000, -0.0005030900000000 ] - [ 0.0000272200000000, -0.0001423700000000, -0.0000633200000000 ] - [ -0.0006377300000000, 0.0007513700000000, 0.0005411000000000 ] - [ -0.0000661800000000, -0.0002598000000000, -0.0004904800000000 ] - [ 0.0004425100000000, 0.0042799300000000, -0.0002546100000000 ] - [ 0.0000114300000000, 0.0002289200000000, -0.0003127400000000 ] - [ -0.0005072900000000, 0.0042791300000000, -0.0002080200000000 ] - [ -0.0000285600000000, 0.0002182500000000, -0.0002991000000000 ] - [ 0.0007355100000000, 0.0000875800000000, 0.0016307100000000 ] - [ 0.0004430400000000, -0.0002261800000000, -0.0009876900000000 ] - [ -0.0004285800000000, -0.0002176600000000, -0.0009638100000000 ] - [ -0.0007123100000000, 0.0000955100000000, 0.0016183100000000 ] - [ 0.0001656300000000, -0.0011271500000000, -0.0005112000000000 ] - [ -0.0000083300000000, -0.0001552400000000, -0.0000796100000000 ] - [ 0.0000500800000000, -0.0002832200000000, -0.0004805500000000 ] - [ 0.0006252600000000, 0.0007282000000000, 0.0005556000000000 ] - [ -0.0012101100000000, 0.0043114900000000, 0.0046258100000000 ] - [ -0.0000953400000000, 0.0004483400000000, -0.0004718700000000 ] - [ 0.0036593700000000, 0.0103229500000000, -0.0053365600000000 ] - [ 0.0000343700000000, 0.0000381400000000, -0.0001512400000000 ] - [ 0.0053658300000000, 0.0009004800000000, -0.0020614300000000 ] - [ 0.0000391600000000, -0.0000355100000000, 0.0003224700000000 ] - [ -0.0001108500000000, 0.0004723600000000, 0.0005538700000000 ] - [ -0.0019207400000000, 0.0003296000000000, -0.0059354500000000 ] - [ 0.0019451300000000, 0.0003129500000000, -0.0059802000000000 ] - [ 0.0001105300000000, 0.0004654200000000, 0.0005519500000000 ] - [ -0.0054361900000000, 0.0008871700000000, -0.0020703900000000 ] - [ -0.0000402200000000, -0.0000359800000000, 0.0003226100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001221400000000, -0.0039237000000000, -0.0870604800000000 ] - [ -0.0000075700000000, 0.0005128500000000, 0.0035876100000000 ] - [ 0.0073712800000000, 0.0016114100000000, -0.0023718400000000 ] - [ -0.0003196500000000, -0.0000951900000000, 0.0024041100000000 ] - [ 0.0000047600000000, -0.0015676100000000, -0.0056673900000000 ] - [ 0.0000091100000000, -0.0001693000000000, 0.0025458200000000 ] - [ -0.0072864800000000, 0.0016223600000000, -0.0023448100000000 ] - [ 0.0003237800000000, -0.0000754500000000, 0.0024032200000000 ] - [ -0.0000122900000000, 0.0000680000000000, 0.0008494900000000 ] - [ -0.0000051300000000, 0.0000659500000000, 0.0008443500000000 ] - [ 0.0025913900000000, 0.0086832000000000, -0.0023424700000000 ] - [ 0.0000677400000000, -0.0002501500000000, 0.0024035200000000 ] - [ 0.0038993300000000, -0.0011709600000000, 0.0050945900000000 ] - [ -0.0039231200000000, -0.0011625500000000, 0.0050990700000000 ] - [ -0.0026192100000000, 0.0087701900000000, -0.0023744400000000 ] - [ -0.0000683700000000, -0.0002323100000000, 0.0024028500000000 ] - [ -0.0014185300000000, -0.0018879900000000, 0.0017296400000000 ] - [ -0.0000198900000000, 0.0001347200000000, -0.0015001500000000 ] - [ 0.0013855600000000, -0.0018766300000000, 0.0017427300000000 ] - [ 0.0000001500000000, 0.0001264600000000, -0.0014809100000000 ] - [ 0.0010770900000000, 0.0004409800000000, 0.0083537500000000 ] - [ 0.0001238100000000, -0.0002294900000000, -0.0018533700000000 ] - [ -0.0010276900000000, 0.0004810500000000, 0.0083666400000000 ] - [ -0.0001121200000000, -0.0002114100000000, -0.0018296300000000 ] - [ 0.0054258000000000, 0.0055591300000000, 0.0213873400000000 ] - [ 0.0003754300000000, 0.0004241200000000, -0.0029998400000000 ] - [ 0.0008542800000000, -0.0039306900000000, 0.0072779200000000 ] - [ 0.0001233600000000, 0.0003373700000000, -0.0018430700000000 ] - [ 0.0011024500000000, -0.0007225300000000, 0.0019658700000000 ] - [ -0.0003810300000000, -0.0000811500000000, -0.0014136700000000 ] - [ -0.0000861700000000, 0.0007758300000000, -0.0004316200000000 ] - [ -0.0001537900000000, -0.0001542300000000, -0.0012249100000000 ] - [ 0.0010198400000000, 0.0008485600000000, 0.0052293600000000 ] - [ -0.0002149400000000, 0.0001997900000000, -0.0021113800000000 ] - [ -0.0012315500000000, 0.0008761500000000, 0.0053964800000000 ] - [ 0.0001959700000000, 0.0001876000000000, -0.0020888200000000 ] - [ -0.0004321700000000, 0.0007825000000000, -0.0004429800000000 ] - [ 0.0007164400000000, -0.0016248200000000, -0.0013507500000000 ] - [ -0.0007019300000000, -0.0015994200000000, -0.0013281600000000 ] - [ 0.0004478800000000, 0.0008048400000000, -0.0004128000000000 ] - [ -0.0010783700000000, -0.0007285400000000, 0.0019366400000000 ] - [ 0.0004010700000000, -0.0000930600000000, -0.0014341100000000 ] - [ 0.0001386500000000, -0.0001725300000000, -0.0012079800000000 ] - [ 0.0000681700000000, 0.0007587700000000, -0.0004057500000000 ] - [ -0.0051962100000000, 0.0052133300000000, 0.0201733300000000 ] - [ -0.0003586100000000, 0.0004363500000000, -0.0029866600000000 ] - [ -0.0008519200000000, -0.0038947200000000, 0.0072101200000000 ] - [ -0.0001352300000000, 0.0003555900000000, -0.0018649400000000 ] - [ -0.0023345100000000, -0.0019370000000000, -0.0031030900000000 ] - [ 0.0000296800000000, -0.0000296200000000, 0.0019351200000000 ] - [ -0.0004668600000000, 0.0013729100000000, 0.0036701800000000 ] - [ 0.0026922500000000, -0.0065608900000000, 0.0044928600000000 ] - [ -0.0026538800000000, -0.0064737200000000, 0.0044372100000000 ] - [ 0.0004667100000000, 0.0013762300000000, 0.0036874000000000 ] - [ 0.0023385000000000, -0.0019421300000000, -0.0030876900000000 ] - [ -0.0000311100000000, -0.0000284200000000, 0.0019364900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007066600000000, 0.0003790000000000, -0.0013966600000000 ] - [ -0.0000382600000000, -0.0000772900000000, -0.0000113200000000 ] - [ 0.0050001900000000, -0.0008619300000000, 0.0004476200000000 ] - [ -0.0000142600000000, -0.0000049400000000, -0.0002219300000000 ] - [ 0.0061587700000000, 0.0012020800000000, -0.0053242900000000 ] - [ 0.0001597300000000, 0.0001038400000000, -0.0003660600000000 ] - [ -0.0002683400000000, 0.0000451300000000, 0.0001595200000000 ] - [ 0.0007422500000000, 0.0003335100000000, -0.0007659200000000 ] - [ -0.0003309700000000, 0.0000187900000000, -0.0002081500000000 ] - [ 0.0033639900000000, 0.0005204400000000, 0.0012600700000000 ] - [ -0.0002249300000000, 0.0000590900000000, -0.0016069800000000 ] - [ 0.0000822700000000, 0.0002247500000000, 0.0007874800000000 ] - [ -0.0000438300000000, -0.0000173400000000, -0.0003914800000000 ] - [ -0.0019831200000000, 0.0001526000000000, 0.0010866800000000 ] - [ 0.0103410500000000, 0.0037088800000000, 0.0037925900000000 ] - [ 0.0000294700000000, 0.0000158000000000, -0.0003481000000000 ] - [ -0.0610655000000000, -0.0015549200000000, 0.0040349600000000 ] - [ 0.0000118500000000, -0.0001136200000000, 0.0000614600000000 ] - [ -0.0008109400000000, 0.0005730400000000, -0.0014008300000000 ] - [ -0.0013694600000000, 0.0000855100000000, 0.0001135800000000 ] - [ -0.0007866200000000, -0.0004740800000000, -0.0007645300000000 ] - [ -0.0000887200000000, 0.0000962100000000, 0.0002533100000000 ] - [ -0.0004369300000000, -0.0003087000000000, -0.0012837900000000 ] - [ -0.0002316500000000, 0.0000673600000000, 0.0000667400000000 ] - [ 0.0018239600000000, 0.0065614300000000, 0.0002715600000000 ] - [ -0.0000798900000000, 0.0000082600000000, 0.0001569500000000 ] - [ 0.0010158600000000, 0.0003183400000000, 0.0025432200000000 ] - [ -0.0000427700000000, -0.0000673100000000, -0.0000163700000000 ] - [ 0.0206994200000000, -0.0015000400000000, -0.0060709400000000 ] - [ 0.0001399200000000, -0.0000399100000000, 0.0003149700000000 ] - [ 0.0000673800000000, -0.0000396900000000, 0.0000171500000000 ] - [ 0.0024474900000000, -0.0029298100000000, 0.0029512700000000 ] - [ 0.0005149100000000, -0.0003169000000000, 0.0004266400000000 ] - [ 0.0005165100000000, -0.0001565000000000, 0.0001196100000000 ] - [ 0.0017912900000000, 0.0015897200000000, -0.0002439000000000 ] - [ 0.0000258100000000, 0.0000123700000000, 0.0001886900000000 ] - [ 0.0002128500000000, 0.0000965800000000, 0.0005571300000000 ] - [ 0.0026305900000000, -0.0004671000000000, -0.0022545500000000 ] - [ 0.0000582800000000, -0.0000128700000000, 0.0003423100000000 ] - [ 0.0025029900000000, -0.0007818900000000, -0.0017897300000000 ] - [ -0.0000319500000000, -0.0000158900000000, 0.0002514500000000 ] - [ -0.0000309200000000, 0.0002591500000000, 0.0014793000000000 ] - [ 0.0000852000000000, 0.0000129100000000, 0.0001287400000000 ] - [ 0.0006730900000000, 0.0007966300000000, 0.0003476800000000 ] - [ -0.0002548300000000, -0.0000462700000000, 0.0004382600000000 ] - [ -0.0001740800000000, 0.0000266400000000, -0.0004523700000000 ] - [ 0.0022570600000000, -0.0029080500000000, 0.0035649800000000 ] - [ -0.0000415600000000, -0.0000399400000000, 0.0000635800000000 ] - [ -0.0009152200000000, -0.0007491200000000, 0.0005287400000000 ] - [ -0.0000920300000000, -0.0000891100000000, -0.0003050600000000 ] - [ 0.0000871700000000, -0.0001198200000000, -0.0000794200000000 ] - [ 0.0032265300000000, -0.0050272800000000, -0.0004384200000000 ] - [ 0.0004025400000000, 0.0000485600000000, -0.0002783900000000 ] - [ 0.0026027900000000, 0.0010618300000000, -0.0012567500000000 ] - [ -0.0005999100000000, 0.0003943700000000, 0.0008722700000000 ] - [ -0.0004212000000000, -0.0000524800000000, -0.0003525800000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007407600000000, -0.0003826300000000, 0.0014075000000000 ] - [ 0.0000199700000000, 0.0000777400000000, 0.0000086700000000 ] - [ -0.0048609100000000, 0.0006663500000000, -0.0004751200000000 ] - [ 0.0000147100000000, -0.0000125400000000, 0.0002189900000000 ] - [ -0.0062211700000000, -0.0012036200000000, 0.0052939000000000 ] - [ -0.0001386000000000, -0.0001037200000000, 0.0003675300000000 ] - [ 0.0002744800000000, -0.0000301700000000, -0.0001678200000000 ] - [ -0.0007370300000000, -0.0003136900000000, 0.0007689600000000 ] - [ 0.0003155100000000, -0.0000213100000000, 0.0002029100000000 ] - [ -0.0029042300000000, -0.0004306900000000, -0.0009941000000000 ] - [ 0.0002194300000000, -0.0000779700000000, 0.0016179700000000 ] - [ -0.0001014000000000, -0.0002473400000000, -0.0007996700000000 ] - [ 0.0000630200000000, 0.0000181100000000, 0.0003907700000000 ] - [ 0.0020068400000000, -0.0001501100000000, -0.0010935500000000 ] - [ -0.0113405200000000, -0.0038475600000000, -0.0040365600000000 ] - [ -0.0000316300000000, 0.0000004200000000, 0.0003451700000000 ] - [ 0.0613865600000000, 0.0018355100000000, -0.0039176300000000 ] - [ -0.0000280300000000, 0.0001277000000000, -0.0000803000000000 ] - [ 0.0008089300000000, -0.0005920700000000, 0.0014497300000000 ] - [ 0.0013523400000000, -0.0001157900000000, -0.0001401300000000 ] - [ 0.0007974700000000, 0.0004342400000000, 0.0007511400000000 ] - [ 0.0000996500000000, -0.0001146700000000, -0.0002729300000000 ] - [ 0.0004447900000000, 0.0003442100000000, 0.0013229300000000 ] - [ 0.0002432200000000, -0.0000490600000000, -0.0000454900000000 ] - [ -0.0017860600000000, -0.0066185200000000, -0.0002950800000000 ] - [ 0.0000993400000000, -0.0000200600000000, -0.0001759900000000 ] - [ -0.0010128800000000, -0.0003344200000000, -0.0025584400000000 ] - [ 0.0000349200000000, 0.0000490500000000, 0.0000414800000000 ] - [ -0.0205293900000000, 0.0015198400000000, 0.0059646600000000 ] - [ -0.0001216800000000, 0.0000516200000000, -0.0002902600000000 ] - [ -0.0000821000000000, 0.0000569300000000, -0.0000345200000000 ] - [ -0.0024699700000000, 0.0029360200000000, -0.0029703600000000 ] - [ -0.0005384600000000, 0.0003281200000000, -0.0004529300000000 ] - [ -0.0005367900000000, 0.0001691700000000, -0.0001376400000000 ] - [ -0.0018341800000000, -0.0016290100000000, 0.0002621600000000 ] - [ -0.0000450500000000, -0.0000244100000000, -0.0001653000000000 ] - [ -0.0002013600000000, -0.0001143500000000, -0.0005788800000000 ] - [ -0.0026255600000000, 0.0004412600000000, 0.0022675000000000 ] - [ -0.0000457500000000, 0.0000315900000000, -0.0003206400000000 ] - [ -0.0024936400000000, 0.0008258600000000, 0.0018190800000000 ] - [ 0.0000369900000000, 0.0000050500000000, -0.0002681400000000 ] - [ 0.0000381500000000, -0.0002653500000000, -0.0014788500000000 ] - [ -0.0000992800000000, -0.0000314300000000, -0.0001041200000000 ] - [ -0.0006986300000000, -0.0008112500000000, -0.0003331700000000 ] - [ 0.0002783300000000, 0.0000577100000000, -0.0004184600000000 ] - [ 0.0001970600000000, -0.0000133200000000, 0.0004722500000000 ] - [ -0.0022630800000000, 0.0029576900000000, -0.0036211700000000 ] - [ 0.0000321300000000, 0.0000567900000000, -0.0000830500000000 ] - [ 0.0009290600000000, 0.0007436500000000, -0.0005252000000000 ] - [ 0.0000915300000000, 0.0000865900000000, 0.0003011300000000 ] - [ -0.0000886900000000, 0.0001228100000000, 0.0000742600000000 ] - [ -0.0032219700000000, 0.0050590100000000, 0.0004515100000000 ] - [ -0.0004081500000000, -0.0000495600000000, 0.0002768400000000 ] - [ -0.0026141300000000, -0.0010652300000000, 0.0012701100000000 ] - [ 0.0006129300000000, -0.0003897800000000, -0.0008600200000000 ] - [ 0.0004237500000000, 0.0000566000000000, 0.0003483900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001941300000000, -0.0014508100000000, -0.0018724000000000 ] - [ 0.0000289200000000, -0.0001340100000000, 0.0001282000000000 ] - [ -0.0020736800000000, 0.0042020800000000, 0.0010022800000000 ] - [ 0.0000001700000000, -0.0000436000000000, 0.0001174600000000 ] - [ 0.0013991900000000, 0.0042700900000000, -0.0054033600000000 ] - [ 0.0001046500000000, 0.0004444400000000, -0.0004291700000000 ] - [ -0.0000594100000000, -0.0006680000000000, 0.0001506100000000 ] - [ -0.0006315500000000, -0.0013219600000000, 0.0000722400000000 ] - [ -0.0001138300000000, 0.0002232500000000, 0.0001923900000000 ] - [ 0.0003851400000000, 0.0042877100000000, 0.0008655400000000 ] - [ 0.0004353100000000, 0.0003588200000000, 0.0007096100000000 ] - [ 0.0007238600000000, 0.0001791600000000, -0.0004410800000000 ] - [ 0.0000074900000000, -0.0001497700000000, 0.0000868700000000 ] - [ -0.0007613700000000, -0.0011257200000000, 0.0007208600000000 ] - [ 0.0037337900000000, 0.0053939700000000, 0.0008577100000000 ] - [ 0.0000407900000000, 0.0000524400000000, 0.0001278700000000 ] - [ -0.0016751600000000, -0.0575206400000000, 0.0021488100000000 ] - [ -0.0001296700000000, -0.0001817700000000, 0.0000790600000000 ] - [ -0.0005897400000000, 0.0007567000000000, -0.0015037800000000 ] - [ -0.0001113300000000, 0.0008316400000000, 0.0045007000000000 ] - [ 0.0009559000000000, 0.0026183400000000, -0.0007949200000000 ] - [ 0.0000678500000000, 0.0001972800000000, 0.0000162700000000 ] - [ 0.0000013600000000, 0.0010275000000000, 0.0022803000000000 ] - [ -0.0000922900000000, -0.0000289700000000, -0.0004434400000000 ] - [ 0.0065420600000000, 0.0137073900000000, 0.0001326100000000 ] - [ 0.0000237800000000, 0.0000315900000000, -0.0000216800000000 ] - [ 0.0000018600000000, -0.0004482400000000, 0.0007787100000000 ] - [ 0.0000921500000000, -0.0002466000000000, -0.0003509800000000 ] - [ 0.0014995000000000, -0.0027478100000000, 0.0004494000000000 ] - [ 0.0000555300000000, -0.0000996900000000, -0.0000352000000000 ] - [ -0.0001694300000000, -0.0000272700000000, 0.0002202900000000 ] - [ -0.0026149700000000, 0.0022716700000000, -0.0029338200000000 ] - [ -0.0001728300000000, 0.0004588900000000, -0.0001196100000000 ] - [ -0.0003318800000000, 0.0004583200000000, -0.0003902400000000 ] - [ -0.0016074400000000, -0.0007236900000000, 0.0004487200000000 ] - [ -0.0000278100000000, 0.0000239500000000, -0.0000799400000000 ] - [ 0.0000679800000000, -0.0001035800000000, 0.0000328700000000 ] - [ 0.0009657400000000, -0.0007994400000000, -0.0003006600000000 ] - [ -0.0000755700000000, 0.0001017700000000, -0.0001178700000000 ] - [ -0.0011683000000000, 0.0006878000000000, 0.0003556500000000 ] - [ 0.0002699500000000, -0.0001002400000000, -0.0002308400000000 ] - [ -0.0000010600000000, -0.0000998600000000, 0.0001116500000000 ] - [ 0.0000760700000000, 0.0000424000000000, -0.0000762300000000 ] - [ 0.0011708800000000, 0.0024884800000000, -0.0003244700000000 ] - [ 0.0000616000000000, 0.0004645400000000, 0.0003196300000000 ] - [ -0.0000106700000000, 0.0008257600000000, 0.0006214100000000 ] - [ -0.0026238000000000, 0.0024616100000000, -0.0027321200000000 ] - [ -0.0001693600000000, 0.0000833400000000, 0.0000441700000000 ] - [ 0.0003252100000000, -0.0001974300000000, -0.0001141200000000 ] - [ -0.0000257900000000, -0.0000576400000000, 0.0001013800000000 ] - [ 0.0000105800000000, -0.0001383000000000, 0.0001136800000000 ] - [ -0.0043451000000000, 0.0155130300000000, 0.0033518200000000 ] - [ -0.0001247000000000, 0.0001797600000000, -0.0003457200000000 ] - [ 0.0004420200000000, 0.0034020400000000, -0.0021939100000000 ] - [ 0.0002440300000000, 0.0001033300000000, -0.0004338400000000 ] - [ 0.0001675100000000, 0.0002659800000000, 0.0005506100000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001785200000000, 0.0014392600000000, 0.0018923500000000 ] - [ -0.0000467800000000, 0.0001324900000000, -0.0001327000000000 ] - [ 0.0023614000000000, -0.0047293600000000, -0.0011031900000000 ] - [ 0.0000002300000000, 0.0000250200000000, -0.0001182700000000 ] - [ -0.0013792200000000, -0.0043021200000000, 0.0053628200000000 ] - [ -0.0000877100000000, -0.0004422000000000, 0.0004306800000000 ] - [ 0.0000571600000000, 0.0006861800000000, -0.0001420100000000 ] - [ 0.0006315400000000, 0.0013370900000000, -0.0000821300000000 ] - [ 0.0000974500000000, -0.0002236900000000, -0.0001949000000000 ] - [ -0.0003856100000000, -0.0042715700000000, -0.0008589500000000 ] - [ -0.0004365700000000, -0.0003704500000000, -0.0007086000000000 ] - [ -0.0007239700000000, -0.0001904200000000, 0.0004386300000000 ] - [ 0.0000109000000000, 0.0001485800000000, -0.0000878100000000 ] - [ 0.0007856700000000, 0.0011117100000000, -0.0007303200000000 ] - [ -0.0037404000000000, -0.0053366100000000, -0.0008485800000000 ] - [ -0.0000407700000000, -0.0000347500000000, -0.0001305700000000 ] - [ 0.0017047000000000, 0.0574053200000000, -0.0023555700000000 ] - [ 0.0001119200000000, 0.0001947800000000, -0.0000975700000000 ] - [ 0.0005753900000000, -0.0007678100000000, 0.0015409200000000 ] - [ 0.0000899600000000, -0.0008599100000000, -0.0044699000000000 ] - [ -0.0009456900000000, -0.0026376600000000, 0.0007483900000000 ] - [ -0.0000554000000000, -0.0002165400000000, -0.0000360500000000 ] - [ 0.0000078700000000, -0.0010012200000000, -0.0022685400000000 ] - [ 0.0001049900000000, 0.0000485800000000, 0.0004648200000000 ] - [ -0.0066391200000000, -0.0138656500000000, -0.0001784400000000 ] - [ -0.0000046900000000, -0.0000414400000000, 0.0000022700000000 ] - [ -0.0000046800000000, 0.0004338500000000, -0.0007420200000000 ] - [ -0.0001052900000000, 0.0002286400000000, 0.0003729700000000 ] - [ -0.0015205800000000, 0.0027520700000000, -0.0004044900000000 ] - [ -0.0000364500000000, 0.0001116300000000, 0.0000588700000000 ] - [ 0.0001579000000000, 0.0000462900000000, -0.0002404300000000 ] - [ 0.0026102600000000, -0.0022485200000000, 0.0029272400000000 ] - [ 0.0001529500000000, -0.0004463100000000, 0.0000967400000000 ] - [ 0.0003132200000000, -0.0004469700000000, 0.0003709900000000 ] - [ 0.0016114700000000, 0.0007332100000000, -0.0004314500000000 ] - [ 0.0000091200000000, -0.0000358800000000, 0.0001029700000000 ] - [ -0.0000554100000000, 0.0000851600000000, -0.0000498100000000 ] - [ -0.0009359100000000, 0.0007849900000000, 0.0002656800000000 ] - [ 0.0000873400000000, -0.0000827200000000, 0.0001398100000000 ] - [ 0.0011700100000000, -0.0006839400000000, -0.0003362100000000 ] - [ -0.0002545500000000, 0.0000854600000000, 0.0002110900000000 ] - [ 0.0000198200000000, 0.0000858500000000, -0.0001325200000000 ] - [ -0.0000870300000000, -0.0000613600000000, 0.0000973300000000 ] - [ -0.0011677600000000, -0.0025079600000000, 0.0003602000000000 ] - [ -0.0000424500000000, -0.0004535500000000, -0.0002993000000000 ] - [ 0.0000291300000000, -0.0008074500000000, -0.0005909600000000 ] - [ 0.0026013900000000, -0.0024559200000000, 0.0026959500000000 ] - [ 0.0001578600000000, -0.0000661200000000, -0.0000639300000000 ] - [ -0.0003301400000000, 0.0002116000000000, 0.0001170900000000 ] - [ 0.0000260400000000, 0.0000567900000000, -0.0001017500000000 ] - [ -0.0000112500000000, 0.0001411400000000, -0.0001169600000000 ] - [ 0.0041249600000000, -0.0146822600000000, -0.0031866900000000 ] - [ 0.0001262600000000, -0.0001833500000000, 0.0003432100000000 ] - [ -0.0004627200000000, -0.0034577800000000, 0.0023165500000000 ] - [ -0.0002470600000000, -0.0001081000000000, 0.0004298100000000 ] - [ -0.0001682100000000, -0.0002661100000000, -0.0005467400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005791200000000, 0.0003543100000000, 0.0017182500000000 ] - [ 0.0001811700000000, -0.0000603300000000, -0.0014868400000000 ] - [ -0.0011245100000000, 0.0015500500000000, 0.0083472500000000 ] - [ -0.0001947700000000, -0.0001184800000000, -0.0018389600000000 ] - [ -0.0053049300000000, -0.0044524600000000, 0.0201745700000000 ] - [ -0.0001384200000000, 0.0004811800000000, -0.0029887300000000 ] - [ 0.0004848800000000, 0.0001806100000000, -0.0012188900000000 ] - [ -0.0005513000000000, -0.0007289300000000, -0.0004093800000000 ] - [ 0.0004486700000000, -0.0003049000000000, -0.0020950400000000 ] - [ -0.0010743700000000, -0.0002143100000000, 0.0053765400000000 ] - [ -0.0009729700000000, 0.0000739500000000, -0.0013436200000000 ] - [ 0.0016273200000000, -0.0002194800000000, -0.0004179600000000 ] - [ 0.0000568800000000, 0.0000718300000000, -0.0014234100000000 ] - [ -0.0006017100000000, 0.0005093100000000, 0.0019572300000000 ] - [ 0.0054679800000000, 0.0015015600000000, 0.0072545300000000 ] - [ 0.0001440800000000, 0.0000870200000000, -0.0018512800000000 ] - [ 0.0038057100000000, 0.0021507700000000, -0.0622142700000000 ] - [ 0.0000606900000000, 0.0000944000000000, 0.0016780100000000 ] - [ 0.0014068800000000, -0.0015195100000000, 0.0059880900000000 ] - [ -0.0001369500000000, 0.0045120400000000, 0.0092173000000000 ] - [ -0.0002767100000000, -0.0022623000000000, -0.0005564600000000 ] - [ 0.0000488300000000, 0.0005594900000000, 0.0012241600000000 ] - [ -0.0007498000000000, 0.0025436100000000, 0.0009346700000000 ] - [ 0.0003694900000000, -0.0000201100000000, 0.0013451500000000 ] - [ -0.0002569500000000, -0.0001276600000000, -0.0037777400000000 ] - [ -0.0001568400000000, 0.0000057200000000, 0.0010746800000000 ] - [ 0.0022525600000000, 0.0012864800000000, 0.0009320800000000 ] - [ -0.0004611100000000, -0.0000639100000000, 0.0013454400000000 ] - [ -0.0059926600000000, -0.0004207300000000, -0.0006845300000000 ] - [ 0.0003124000000000, 0.0000534200000000, 0.0012895000000000 ] - [ -0.0000596600000000, -0.0000642900000000, 0.0011850200000000 ] - [ 0.0027158300000000, -0.0035880300000000, 0.0008590200000000 ] - [ 0.0001195300000000, -0.0003733000000000, 0.0004563900000000 ] - [ 0.0004293800000000, -0.0001021000000000, 0.0004514700000000 ] - [ 0.0002414400000000, 0.0004362100000000, -0.0016638900000000 ] - [ -0.0001861500000000, -0.0000978900000000, 0.0010596900000000 ] - [ 0.0000322200000000, 0.0002526500000000, 0.0012257000000000 ] - [ -0.0007673100000000, -0.0007679100000000, -0.0005743900000000 ] - [ 0.0000926400000000, 0.0001265700000000, 0.0012181600000000 ] - [ 0.0003568800000000, 0.0003480900000000, -0.0017115300000000 ] - [ -0.0014585500000000, -0.0001264800000000, 0.0010381800000000 ] - [ -0.0002498400000000, 0.0002144600000000, 0.0010376400000000 ] - [ -0.0001343500000000, -0.0003399500000000, 0.0012180700000000 ] - [ 0.0003347900000000, 0.0017902300000000, -0.0017120400000000 ] - [ 0.0004368300000000, -0.0003017000000000, 0.0004686300000000 ] - [ -0.0004541800000000, -0.0006065700000000, -0.0000456700000000 ] - [ 0.0029149900000000, -0.0029415700000000, 0.0008714300000000 ] - [ -0.0002382100000000, -0.0000156400000000, 0.0011838300000000 ] - [ -0.0000841700000000, 0.0008037600000000, 0.0016311700000000 ] - [ -0.0000223500000000, -0.0000908300000000, -0.0011976600000000 ] - [ -0.0000682800000000, 0.0003119400000000, -0.0016562500000000 ] - [ -0.0008052300000000, 0.0029391900000000, 0.0040156800000000 ] - [ -0.0001385200000000, -0.0004406900000000, -0.0012949500000000 ] - [ -0.0010535700000000, -0.0024264700000000, 0.0057575600000000 ] - [ 0.0000879400000000, -0.0004307200000000, -0.0002369300000000 ] - [ -0.0001365100000000, -0.0000115900000000, -0.0011346700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005639600000000, -0.0003531900000000, -0.0017535600000000 ] - [ -0.0001973800000000, 0.0000614200000000, 0.0014939300000000 ] - [ 0.0011278400000000, -0.0015938100000000, -0.0083732600000000 ] - [ 0.0001951800000000, 0.0001000200000000, 0.0018440700000000 ] - [ 0.0055547400000000, 0.0047696000000000, -0.0213849800000000 ] - [ 0.0001560300000000, -0.0004826400000000, 0.0029979900000000 ] - [ -0.0004866100000000, -0.0001682000000000, 0.0012140300000000 ] - [ 0.0005454000000000, 0.0007447000000000, 0.0004287500000000 ] - [ -0.0004718000000000, 0.0003074800000000, 0.0021054100000000 ] - [ 0.0012250900000000, 0.0002481900000000, -0.0052495800000000 ] - [ 0.0009790000000000, -0.0000956200000000, 0.0013357400000000 ] - [ -0.0016217500000000, 0.0002031900000000, 0.0004379700000000 ] - [ -0.0000383500000000, -0.0000714600000000, 0.0014245200000000 ] - [ 0.0006156700000000, -0.0005049100000000, -0.0019453300000000 ] - [ -0.0054966600000000, -0.0014813300000000, -0.0072329100000000 ] - [ -0.0001433000000000, -0.0000673300000000, 0.0018563500000000 ] - [ -0.0041558700000000, -0.0023652400000000, 0.0628658600000000 ] - [ -0.0000807800000000, -0.0000826100000000, -0.0017064600000000 ] - [ -0.0014434400000000, 0.0015258400000000, -0.0060259400000000 ] - [ 0.0001172000000000, -0.0044585800000000, -0.0090937000000000 ] - [ 0.0002894400000000, 0.0022604300000000, 0.0005602400000000 ] - [ -0.0000340100000000, -0.0005759200000000, -0.0012503600000000 ] - [ 0.0007709200000000, -0.0025593700000000, -0.0009139400000000 ] - [ -0.0003543400000000, 0.0000367900000000, -0.0013269700000000 ] - [ 0.0003095800000000, 0.0001833000000000, 0.0037719800000000 ] - [ 0.0001760900000000, -0.0000179000000000, -0.0010990400000000 ] - [ -0.0022965000000000, -0.0013195600000000, -0.0009166200000000 ] - [ 0.0004472100000000, 0.0000491600000000, -0.0013266800000000 ] - [ 0.0060422400000000, 0.0004324700000000, 0.0007378300000000 ] - [ -0.0002932400000000, -0.0000410100000000, -0.0012721700000000 ] - [ 0.0000483800000000, 0.0000815500000000, -0.0012083500000000 ] - [ -0.0027121000000000, 0.0035971000000000, -0.0008869300000000 ] - [ -0.0001373900000000, 0.0003873700000000, -0.0004743500000000 ] - [ -0.0004498600000000, 0.0001138900000000, -0.0004790900000000 ] - [ -0.0002643100000000, -0.0004435400000000, 0.0016954800000000 ] - [ 0.0001683700000000, 0.0000853700000000, -0.0010414800000000 ] - [ -0.0000200100000000, -0.0002728800000000, -0.0012491900000000 ] - [ 0.0007759400000000, 0.0007484400000000, 0.0005424400000000 ] - [ -0.0000811400000000, -0.0001073000000000, -0.0011983400000000 ] - [ -0.0003278300000000, -0.0003338300000000, 0.0017237200000000 ] - [ 0.0014993700000000, 0.0001182700000000, -0.0010673000000000 ] - [ 0.0002694500000000, -0.0002271400000000, -0.0010675900000000 ] - [ 0.0001233800000000, 0.0003240600000000, -0.0011984700000000 ] - [ -0.0003569900000000, -0.0018173500000000, 0.0017232900000000 ] - [ -0.0004202100000000, 0.0003165700000000, -0.0004417900000000 ] - [ 0.0004701100000000, 0.0006053400000000, 0.0000524300000000 ] - [ -0.0029459500000000, 0.0029794000000000, -0.0008746900000000 ] - [ 0.0002226600000000, 0.0000351000000000, -0.0012090900000000 ] - [ 0.0000831700000000, -0.0008052200000000, -0.0016464900000000 ] - [ 0.0000230100000000, 0.0000895200000000, 0.0012033700000000 ] - [ 0.0000690800000000, -0.0003148000000000, 0.0016610900000000 ] - [ 0.0008087500000000, -0.0029318200000000, -0.0040485100000000 ] - [ 0.0001414300000000, 0.0004471800000000, 0.0012965100000000 ] - [ 0.0009654300000000, 0.0021948200000000, -0.0053810000000000 ] - [ -0.0000903700000000, 0.0004339400000000, 0.0002262300000000 ] - [ 0.0001360700000000, 0.0000120600000000, 0.0011449300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0076652200000000, 0.0054421000000000, -0.0023535900000000 ] - [ 0.0000587200000000, 0.0000392600000000, 0.0000292400000000 ] - [ 0.0009051500000000, -0.0058024600000000, -0.0019290000000000 ] - [ -0.0000350400000000, -0.0001022500000000, -0.0000298700000000 ] - [ 0.0076348700000000, 0.0053601000000000, 0.0023189800000000 ] - [ 0.0000741000000000, 0.0000397400000000, -0.0000310400000000 ] - [ 0.0003248300000000, -0.0014497300000000, 0.0064918500000000 ] - [ 0.0004675000000000, 0.0000909100000000, -0.0013780800000000 ] - [ 0.0003032700000000, 0.0001105100000000, 0.0004704700000000 ] - [ -0.0013291700000000, 0.0019339700000000, -0.0026792000000000 ] - [ 0.0003178300000000, -0.0014691300000000, -0.0065429800000000 ] - [ 0.0004696500000000, 0.0000736200000000, 0.0013705100000000 ] - [ 0.0003221000000000, 0.0001103900000000, -0.0004634800000000 ] - [ -0.0013264000000000, 0.0019319700000000, 0.0026669500000000 ] - [ 0.0008823200000000, -0.0058297900000000, 0.0019497100000000 ] - [ -0.0000362100000000, -0.0000863100000000, 0.0000277200000000 ] - [ -0.0009353100000000, 0.0003370700000000, -0.0000942600000000 ] - [ -0.0001008000000000, -0.0000192000000000, -0.0000289000000000 ] - [ -0.0006162500000000, -0.0002501400000000, -0.0000782800000000 ] - [ -0.0004314500000000, -0.0001748100000000, 0.0001436700000000 ] - [ 0.0146764400000000, -0.0049213800000000, 0.0028455600000000 ] - [ -0.0001334600000000, -0.0001302100000000, 0.0003082500000000 ] - [ -0.0002027200000000, 0.0007460200000000, -0.0007936900000000 ] - [ -0.0000508400000000, 0.0000971000000000, 0.0000980800000000 ] - [ -0.0009095400000000, 0.0003184000000000, 0.0000729000000000 ] - [ -0.0000825200000000, -0.0000325300000000, 0.0000167400000000 ] - [ -0.0002062800000000, 0.0007467300000000, 0.0008154500000000 ] - [ -0.0000632100000000, 0.0000783400000000, -0.0000821900000000 ] - [ 0.0032445800000000, 0.0042420400000000, -0.0008014900000000 ] - [ 0.0000978600000000, -0.0000050000000000, -0.0000619400000000 ] - [ 0.0002587900000000, -0.0000471600000000, 0.0000053800000000 ] - [ 0.0000982200000000, 0.0004012000000000, 0.0004234000000000 ] - [ 0.0025995200000000, 0.0004573700000000, -0.0010186300000000 ] - [ 0.0003954800000000, -0.0001193600000000, -0.0001474600000000 ] - [ 0.0032048200000000, 0.0042249100000000, 0.0008126200000000 ] - [ 0.0000783300000000, -0.0000164400000000, 0.0000754600000000 ] - [ 0.0002734200000000, -0.0000626700000000, -0.0000183400000000 ] - [ 0.0001134100000000, 0.0003829700000000, -0.0004410800000000 ] - [ 0.0001890700000000, -0.0000403700000000, 0.0004547000000000 ] - [ 0.0034679500000000, -0.0010668200000000, 0.0023727300000000 ] - [ 0.0026177500000000, 0.0004471800000000, 0.0009989700000000 ] - [ 0.0004150100000000, -0.0001316500000000, 0.0001328300000000 ] - [ 0.0001742600000000, -0.0000575800000000, -0.0004332300000000 ] - [ 0.0033921200000000, -0.0010603500000000, -0.0022454600000000 ] - [ -0.0005969200000000, -0.0002407400000000, 0.0001000800000000 ] - [ -0.0004133700000000, -0.0001610700000000, -0.0001293000000000 ] - [ 0.0155182400000000, -0.0051682200000000, -0.0030282000000000 ] - [ -0.0001456900000000, -0.0001125100000000, -0.0003184200000000 ] - [ -0.0656023400000000, 0.0000030200000000, 0.0001064000000000 ] - [ -0.0001420600000000, -0.0000003100000000, -0.0000007800000000 ] - [ 0.0001713700000000, -0.0000000400000000, -0.0000015700000000 ] - [ 0.0034081100000000, 0.0004716700000000, 0.0000179900000000 ] - [ 0.0003087700000000, 0.0000000500000000, -0.0000029900000000 ] - [ 0.0003088100000000, 0.0000003300000000, 0.0000023000000000 ] - [ -0.0008362500000000, 0.0004714400000000, 0.0000037900000000 ] - [ -0.0002420300000000, -0.0000001900000000, 0.0000007200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0021745200000000, -0.0020734500000000, -0.0030780300000000 ] - [ -0.0000064600000000, 0.0003215300000000, 0.0019361100000000 ] - [ -0.0020583800000000, 0.0021566500000000, -0.0031117500000000 ] - [ 0.0003227500000000, -0.0000116100000000, 0.0019348400000000 ] - [ 0.0021745200000000, 0.0020734500000000, -0.0030780300000000 ] - [ 0.0000064600000000, -0.0003215300000000, 0.0019361100000000 ] - [ 0.0059230100000000, -0.0028648300000000, 0.0044374400000000 ] - [ -0.0005561300000000, 0.0002689600000000, 0.0036837700000000 ] - [ 0.0002423700000000, 0.0005500800000000, 0.0036733200000000 ] - [ -0.0029180500000000, -0.0059920000000000, 0.0044931400000000 ] - [ -0.0059230100000000, 0.0028648300000000, 0.0044374400000000 ] - [ 0.0005561300000000, -0.0002689600000000, 0.0036837700000000 ] - [ -0.0002423700000000, -0.0005500800000000, 0.0036733200000000 ] - [ 0.0029180500000000, 0.0059920000000000, 0.0044931400000000 ] - [ 0.0020583800000000, -0.0021566500000000, -0.0031117500000000 ] - [ -0.0003227500000000, 0.0000116100000000, 0.0019348400000000 ] - [ 0.0005185000000000, -0.0001084800000000, 0.0016340200000000 ] - [ -0.0003125500000000, 0.0001073900000000, -0.0012110200000000 ] - [ -0.0008708800000000, -0.0004350500000000, -0.0002208100000000 ] - [ 0.0003424700000000, 0.0005432800000000, -0.0011310100000000 ] - [ 0.0032897600000000, -0.0004544100000000, 0.0040382000000000 ] - [ 0.0001213900000000, -0.0000864900000000, -0.0016661900000000 ] - [ 0.0001227900000000, 0.0005352100000000, 0.0016441000000000 ] - [ -0.0000953300000000, -0.0002937200000000, -0.0011906100000000 ] - [ -0.0005185000000000, 0.0001084800000000, 0.0016340200000000 ] - [ 0.0003125500000000, -0.0001073900000000, -0.0012110200000000 ] - [ -0.0001227900000000, -0.0005352100000000, 0.0016441000000000 ] - [ 0.0000953300000000, 0.0002937200000000, -0.0011906100000000 ] - [ -0.0004347400000000, -0.0032460100000000, 0.0040279500000000 ] - [ -0.0000671200000000, -0.0001095800000000, -0.0016508800000000 ] - [ -0.0005538600000000, 0.0003584700000000, -0.0011482100000000 ] - [ 0.0004276000000000, -0.0008623300000000, -0.0002416900000000 ] - [ -0.0012304800000000, -0.0021548200000000, 0.0053803400000000 ] - [ -0.0002883200000000, -0.0003400800000000, -0.0013082500000000 ] - [ 0.0004347400000000, 0.0032460100000000, 0.0040279500000000 ] - [ 0.0000671200000000, 0.0001095800000000, -0.0016508800000000 ] - [ 0.0005538600000000, -0.0003584700000000, -0.0011482100000000 ] - [ -0.0004276000000000, 0.0008623300000000, -0.0002416900000000 ] - [ 0.0003494600000000, -0.0002675500000000, -0.0012840000000000 ] - [ 0.0023578600000000, -0.0012980100000000, 0.0057579700000000 ] - [ 0.0012304800000000, 0.0021548200000000, 0.0053803400000000 ] - [ 0.0002883200000000, 0.0003400800000000, -0.0013082500000000 ] - [ -0.0003494600000000, 0.0002675500000000, -0.0012840000000000 ] - [ -0.0023578600000000, 0.0012980100000000, 0.0057579700000000 ] - [ 0.0008708800000000, 0.0004350500000000, -0.0002208100000000 ] - [ -0.0003424700000000, -0.0005432800000000, -0.0011310100000000 ] - [ -0.0032897600000000, 0.0004544100000000, 0.0040382000000000 ] - [ -0.0001213900000000, 0.0000864900000000, -0.0016661900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0502586900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014759000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012375300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023701600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001187600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001162900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023567700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012396400000000 ]