# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7195462c-c2a4-4e8d-8c99-19a872377646/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 TbPO4 / I4_1/amd (141) / materials id 4340](https://mdr.nims.go.jp/datasets/1c43cb3e-ab0a-472d-9fb3-f450f5d53a5d) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.452748350000000, 3.452748350000000, 3.012627385000000 ] # a - [ 3.452748350000000, -3.452748350000000, 3.012627385000000 ] # b - [ 3.452748350000000, 3.452748350000000, -3.012627385000000 ] # c points: - symbol: O # 1 coordinates: [ 0.234920590000000, 0.910257820000000, 0.324662770000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.660257820000000, 0.484920590000000, 0.824662770000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.660257820000000, 0.835595050000000, 0.175337230000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.585595050000000, 0.910257820000000, 0.675337230000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.089742180000000, 0.765079410000000, 0.675337230000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.515079410000000, 0.339742180000000, 0.175337230000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.164404950000000, 0.339742180000000, 0.824662770000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.089742180000000, 0.414404950000000, 0.324662770000000 ] mass: 15.999400 - symbol: P # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: Tb # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.144812175494921, 0.165968085694740 ] # a* - [ 0.144812175494921, 0.000000000000000, 0.165968085694740 ] # b* - [ 0.144812175494921, 0.144812175494921, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.905496700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.905496700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.025254770000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.324662770000000, 0.910257820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.824662770000000, 0.000000000000000, 0.660257820000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.175337230000000, 0.000000000000000, 0.660257820000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.675337230000000, 0.910257820000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.175337230000000, 0.500000000000000, 0.589742180000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.175337230000000, 0.339742180000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.824662770000000, 0.339742180000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.824662770000000, 0.500000000000000, 0.589742180000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.824662770000000, 0.410257820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.324662770000000, 0.500000000000000, 0.160257820000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.675337230000000, 0.500000000000000, 0.160257820000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.175337230000000, 0.410257820000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.675337230000000, 0.000000000000000, 0.089742180000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.675337230000000, 0.839742180000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.324662770000000, 0.839742180000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.324662770000000, 0.000000000000000, 0.089742180000000 ] mass: 15.999400 reduced_to: 8 - symbol: P # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 18 - symbol: Tb # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 22supercell: lattice: - [ 6.905496700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.905496700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.050509540000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.324662770000000, 0.455128910000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.324662770000000, 0.955128910000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.824662770000000, 0.000000000000000, 0.330128910000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.824662770000000, 0.000000000000000, 0.830128910000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.175337230000000, 0.000000000000000, 0.330128910000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.175337230000000, 0.000000000000000, 0.830128910000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.675337230000000, 0.455128910000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.675337230000000, 0.955128910000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.175337230000000, 0.500000000000000, 0.294871090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.175337230000000, 0.500000000000000, 0.794871090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.175337230000000, 0.169871090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.175337230000000, 0.669871090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.824662770000000, 0.169871090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.824662770000000, 0.669871090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.824662770000000, 0.500000000000000, 0.294871090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.824662770000000, 0.500000000000000, 0.794871090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.824662770000000, 0.205128910000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.824662770000000, 0.705128910000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.324662770000000, 0.500000000000000, 0.080128910000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 20 coordinates: [ 0.324662770000000, 0.500000000000000, 0.580128910000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 21 coordinates: [ 0.675337230000000, 0.500000000000000, 0.080128910000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.675337230000000, 0.500000000000000, 0.580128910000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.175337230000000, 0.205128910000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.175337230000000, 0.705128910000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 25 coordinates: [ 0.675337230000000, 0.000000000000000, 0.044871090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 26 coordinates: [ 0.675337230000000, 0.000000000000000, 0.544871090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.675337230000000, 0.419871090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.675337230000000, 0.919871090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.324662770000000, 0.419871090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.324662770000000, 0.919871090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 31 coordinates: [ 0.324662770000000, 0.000000000000000, 0.044871090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 32 coordinates: [ 0.324662770000000, 0.000000000000000, 0.544871090000000 ] mass: 15.999400 reduced_to: 15 - symbol: P # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: Tb # 41 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 41 - symbol: Tb # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 41 - symbol: Tb # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 43 - symbol: Tb # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 43 - symbol: Tb # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 41 - symbol: Tb # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 41 - symbol: Tb # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 43 - symbol: Tb # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 43born_effective_charge:- # 1 (O) - [ -1.017165970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.593758740000000, 0.534943930000000 ] - [ -0.000000000000000, 0.487638760000000, -2.161215820000000 ]- # 2 (O) - [ -2.593758740000000, -0.000000000000000, 0.534943930000000 ] - [ -0.000000000000000, -1.017165970000000, -0.000000000000000 ] - [ 0.487638760000000, 0.000000000000000, -2.161215820000000 ]- # 3 (O) - [ -2.593758740000000, -0.000000000000000, -0.534943929999999 ] - [ 0.000000000000000, -1.017165970000000, 0.000000000000000 ] - [ -0.487638760000000, -0.000000000000000, -2.161215820000000 ]- # 4 (O) - [ -1.017165970000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.593758740000000, -0.534943930000000 ] - [ 0.000000000000000, -0.487638760000000, -2.161215820000000 ]- # 5 (O) - [ -2.593758740000000, 0.000000000000000, 0.534943930000000 ] - [ 0.000000000000000, -1.017165970000000, -0.000000000000000 ] - [ 0.487638760000000, 0.000000000000000, -2.161215820000000 ]- # 6 (O) - [ -1.017165970000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.593758740000000, 0.534943929999999 ] - [ -0.000000000000000, 0.487638760000000, -2.161215820000000 ]- # 7 (O) - [ -1.017165970000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.593758740000000, -0.534943930000000 ] - [ -0.000000000000000, -0.487638760000000, -2.161215820000000 ]- # 8 (O) - [ -2.593758740000000, 0.000000000000000, -0.534943930000000 ] - [ -0.000000000000000, -1.017165970000000, -0.000000000000000 ] - [ -0.487638760000000, 0.000000000000000, -2.161215820000000 ]- # 9 (P) - [ 3.348268120000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.348268120000001, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.434779940000000 ]- # 10 (P) - [ 3.348268120000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.348268120000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.434779940000000 ]- # 11 (Tb) - [ 3.873581290000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.873581290000001, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.210083340000000 ]- # 12 (Tb) - [ 3.873581290000001, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.873581290000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.210083340000000 ]dielectric_constant: - [ 3.227912270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.227912270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.633120600000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0586715400000000, 0.0006120600000000, -0.0002941700000000 ] - [ 0.0001190500000000, 0.0000086700000000, 0.0000498700000000 ] - [ -0.0009699500000000, 0.0035018300000000, 0.0028012900000000 ] - [ -0.0000275900000000, -0.0000749600000000, 0.0001617100000000 ] - [ -0.0010005800000000, -0.0035318600000000, -0.0027185100000000 ] - [ -0.0000482300000000, 0.0000732300000000, -0.0000654800000000 ] - [ -0.0121823000000000, -0.0001017200000000, 0.0000601300000000 ] - [ 0.0000572200000000, -0.0000092500000000, 0.0000493000000000 ] - [ 0.0019562400000000, 0.0127285500000000, -0.0203673200000000 ] - [ -0.0002394200000000, 0.0001255300000000, -0.0004887400000000 ] - [ -0.0009370100000000, -0.0000095400000000, -0.0000454700000000 ] - [ -0.0009996000000000, -0.0000103700000000, -0.0000518800000000 ] - [ -0.0016860300000000, 0.0000075900000000, -0.0000476000000000 ] - [ 0.0001030900000000, 0.0000057800000000, -0.0000591000000000 ] - [ 0.0019630300000000, -0.0126345500000000, 0.0200705100000000 ] - [ -0.0002158700000000, -0.0001241800000000, 0.0003906300000000 ] - [ 0.0006844000000000, 0.0000086300000000, 0.0000476200000000 ] - [ 0.0006843500000000, 0.0000123800000000, 0.0000510900000000 ] - [ 0.0006335100000000, -0.0000739600000000, -0.0007080200000000 ] - [ 0.0074171900000000, 0.0035436200000000, 0.0035904900000000 ] - [ 0.0006164800000000, 0.0000742500000000, 0.0008074700000000 ] - [ 0.0073443900000000, -0.0034903300000000, -0.0034252500000000 ] - [ 0.0005108100000000, -0.0000114200000000, 0.0000450200000000 ] - [ 0.0005107800000000, -0.0000084500000000, 0.0000506200000000 ] - [ 0.0000262500000000, 0.0000024000000000, -0.0000958900000000 ] - [ 0.0018833400000000, 0.0013270500000000, -0.0010371500000000 ] - [ 0.0016759000000000, -0.0000024300000000, -0.0000556600000000 ] - [ 0.0001245600000000, -0.0000080700000000, -0.0000460600000000 ] - [ 0.0045346200000000, 0.0000155200000000, -0.0000560200000000 ] - [ 0.0001488500000000, 0.0000080800000000, -0.0000456800000000 ] - [ 0.0000403900000000, -0.0000024400000000, -0.0000011300000000 ] - [ 0.0018994600000000, -0.0013402300000000, 0.0009440800000000 ] - [ 0.0059658300000000, 0.0000002900000000, -0.0000008400000000 ] - [ -0.0001211300000000, 0.0000053900000000, 0.0000066600000000 ] - [ 0.0508377700000000, -0.0006928800000000, 0.0005253400000000 ] - [ -0.0003967200000000, 0.0000000700000000, -0.0000014900000000 ] - [ -0.0010994000000000, 0.0000000800000000, -0.0000040300000000 ] - [ -0.0106009700000000, -0.0000197300000000, 0.0000070900000000 ] - [ -0.0002252300000000, 0.0000013400000000, -0.0000012000000000 ] - [ -0.0032859100000000, -0.0000004300000000, 0.0000000100000000 ] - [ -0.0041176600000000, 0.0000143700000000, 0.0000087600000000 ] - [ 0.0000403000000000, 0.0000004600000000, -0.0000022000000000 ] - [ -0.0097481700000000, -0.0000048700000000, 0.0000101200000000 ] - [ -0.0011293700000000, 0.0000010300000000, -0.0000121700000000 ] - [ 0.0048586900000000, 0.0000001900000000, -0.0000121400000000 ] - [ 0.0081665900000000, -0.0000531700000000, -0.0000288800000000 ] - [ -0.0000003700000000, 0.0000002900000000, -0.0000018500000000 ] - [ 0.0048999800000000, 0.0001261300000000, -0.0000038800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.3362947700000000, 0.1512436400000000 ] - [ 0.0000000000000000, -0.0008418200000000, -0.0007073000000000 ] - [ 0.0022731500000000, 0.0073522800000000, 0.0072677400000000 ] - [ 0.0010354000000000, 0.0006232100000000, -0.0019355500000000 ] - [ -0.0022731500000000, 0.0073522800000000, 0.0072677400000000 ] - [ -0.0010354000000000, 0.0006232100000000, -0.0019355500000000 ] - [ 0.0000000000000000, 0.0772878800000000, 0.0042796700000000 ] - [ 0.0000000000000000, 0.0008085900000000, -0.0006887900000000 ] - [ 0.0052240300000000, 0.0018711100000000, -0.0143880600000000 ] - [ 0.0007327300000000, -0.0002257600000000, 0.0010236500000000 ] - [ 0.0000000000000000, -0.0023748900000000, 0.0018830100000000 ] - [ 0.0000000000000000, 0.0015242200000000, -0.0087741900000000 ] - [ 0.0000000000000000, 0.0034445900000000, 0.0022522900000000 ] - [ 0.0000000000000000, 0.0045218700000000, -0.0038582700000000 ] - [ -0.0052240300000000, 0.0018711100000000, -0.0143880600000000 ] - [ -0.0007327300000000, -0.0002257600000000, 0.0010236500000000 ] - [ 0.0000000000000000, 0.0016989300000000, 0.0003961200000000 ] - [ 0.0000000000000000, 0.0016921800000000, -0.0020783100000000 ] - [ 0.0010446200000000, -0.0000367700000000, -0.0018030200000000 ] - [ 0.0022803000000000, -0.0010087000000000, 0.0016798600000000 ] - [ -0.0010446200000000, -0.0000367700000000, -0.0018030200000000 ] - [ -0.0022803000000000, -0.0010087000000000, 0.0016798600000000 ] - [ 0.0000000000000000, -0.0013670700000000, 0.0004519000000000 ] - [ 0.0000000000000000, -0.0013629100000000, -0.0016759200000000 ] - [ 0.0001460500000000, 0.0000334200000000, -0.0004730600000000 ] - [ 0.0038925200000000, 0.0018905000000000, -0.0019929200000000 ] - [ 0.0000000000000000, 0.0010698900000000, 0.0008575300000000 ] - [ 0.0000000000000000, 0.0009793300000000, -0.0011404900000000 ] - [ 0.0000000000000000, -0.0029682400000000, 0.0006550000000000 ] - [ 0.0000000000000000, -0.0009726500000000, -0.0011469000000000 ] - [ -0.0001460500000000, 0.0000334200000000, -0.0004730600000000 ] - [ -0.0038925200000000, 0.0018905000000000, -0.0019929200000000 ] - [ 0.0000000000000000, -0.0028948800000000, -0.0104678400000000 ] - [ 0.0000000000000000, -0.0035533500000000, 0.0045424600000000 ] - [ 0.0000000000000000, 0.2096558900000000, -0.1237557000000000 ] - [ 0.0000000000000000, 0.0000866000000000, 0.0003564700000000 ] - [ 0.0000000000000000, -0.0000411100000000, 0.0027060900000000 ] - [ 0.0000000000000000, 0.0030242500000000, 0.0009432600000000 ] - [ 0.0000000000000000, -0.0001863000000000, 0.0003189100000000 ] - [ 0.0000000000000000, -0.0001611900000000, 0.0058649900000000 ] - [ 0.0000000000000000, -0.0024139600000000, -0.0031808500000000 ] - [ 0.0000000000000000, -0.0000019800000000, 0.0019256600000000 ] - [ 0.0000000000000000, 0.0009069500000000, 0.0004879500000000 ] - [ 0.0000000000000000, 0.0001637700000000, -0.0001736000000000 ] - [ 0.0000000000000000, 0.0006961100000000, 0.0068881000000000 ] - [ 0.0000000000000000, 0.0213689700000000, 0.0005883500000000 ] - [ 0.0000000000000000, -0.0000810600000000, 0.0011071300000000 ] - [ 0.0000000000000000, 0.0055875600000000, -0.0088576200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.3277573000000000, -0.1428922000000000 ] - [ 0.0000000000000000, 0.0008712300000000, 0.0008161300000000 ] - [ -0.0023271300000000, -0.0074129300000000, -0.0073268100000000 ] - [ -0.0010444500000000, -0.0006241800000000, 0.0020751200000000 ] - [ 0.0023271300000000, -0.0074129300000000, -0.0073268100000000 ] - [ 0.0010444500000000, -0.0006241800000000, 0.0020751200000000 ] - [ 0.0000000000000000, -0.0758258600000000, -0.0042437100000000 ] - [ 0.0000000000000000, -0.0008332100000000, 0.0007982300000000 ] - [ -0.0052951800000000, -0.0020453400000000, 0.0143586500000000 ] - [ -0.0007509300000000, 0.0002292800000000, -0.0011380500000000 ] - [ 0.0000000000000000, 0.0023977600000000, -0.0020040800000000 ] - [ 0.0000000000000000, -0.0015141100000000, 0.0088222100000000 ] - [ 0.0000000000000000, -0.0034808900000000, -0.0023808300000000 ] - [ 0.0000000000000000, -0.0045959400000000, 0.0038962100000000 ] - [ 0.0052951800000000, -0.0020453400000000, 0.0143586500000000 ] - [ 0.0007509300000000, 0.0002292800000000, -0.0011380500000000 ] - [ 0.0000000000000000, -0.0017100200000000, -0.0002996100000000 ] - [ 0.0000000000000000, -0.0017154000000000, 0.0022161700000000 ] - [ -0.0010374700000000, 0.0000381100000000, 0.0019245700000000 ] - [ -0.0023190800000000, 0.0009623700000000, -0.0016216000000000 ] - [ 0.0010374700000000, 0.0000381100000000, 0.0019245700000000 ] - [ 0.0023190800000000, 0.0009623700000000, -0.0016216000000000 ] - [ 0.0000000000000000, 0.0013766500000000, -0.0003536800000000 ] - [ 0.0000000000000000, 0.0013790400000000, 0.0018091400000000 ] - [ -0.0001640800000000, -0.0000329300000000, 0.0003819300000000 ] - [ -0.0040062800000000, -0.0018925600000000, 0.0019355200000000 ] - [ 0.0000000000000000, -0.0011327500000000, -0.0009529700000000 ] - [ 0.0000000000000000, -0.0010053800000000, 0.0010507000000000 ] - [ 0.0000000000000000, 0.0030067100000000, -0.0007551500000000 ] - [ 0.0000000000000000, 0.0010030400000000, 0.0010594100000000 ] - [ 0.0001640800000000, -0.0000329300000000, 0.0003819300000000 ] - [ 0.0040062800000000, -0.0018925600000000, 0.0019355200000000 ] - [ 0.0000000000000000, 0.0028704600000000, 0.0106147800000000 ] - [ 0.0000000000000000, 0.0035425600000000, -0.0046242200000000 ] - [ 0.0000000000000000, -0.2001220200000000, 0.1144089200000000 ] - [ 0.0000000000000000, -0.0000857600000000, -0.0003562000000000 ] - [ 0.0000000000000000, 0.0000430000000000, -0.0027416300000000 ] - [ 0.0000000000000000, -0.0029765500000000, -0.0009820900000000 ] - [ 0.0000000000000000, 0.0001848000000000, -0.0003303900000000 ] - [ 0.0000000000000000, 0.0001580400000000, -0.0059888300000000 ] - [ 0.0000000000000000, 0.0023889000000000, 0.0032383300000000 ] - [ 0.0000000000000000, 0.0000008900000000, -0.0019560000000000 ] - [ 0.0000000000000000, -0.0009021900000000, -0.0005269400000000 ] - [ 0.0000000000000000, -0.0001641200000000, 0.0002105100000000 ] - [ 0.0000000000000000, -0.0007005600000000, -0.0069795900000000 ] - [ 0.0000000000000000, -0.0210934900000000, -0.0000190100000000 ] - [ 0.0000000000000000, 0.0000798200000000, -0.0011319900000000 ] - [ 0.0000000000000000, -0.0076455500000000, 0.0093997100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.1431400800000000, -0.2072516000000000 ] - [ 0.0000000000000000, -0.0007576500000000, 0.0050700000000000 ] - [ 0.0016592700000000, 0.0035075200000000, -0.0022630700000000 ] - [ -0.0018585300000000, -0.0007601700000000, 0.0046373900000000 ] - [ -0.0016592700000000, 0.0035075200000000, -0.0022630700000000 ] - [ 0.0018585300000000, -0.0007601700000000, 0.0046373900000000 ] - [ 0.0000000000000000, -0.0044767400000000, -0.0165588900000000 ] - [ 0.0000000000000000, 0.0007420700000000, 0.0049762600000000 ] - [ -0.0142290500000000, -0.0200431500000000, 0.0194193900000000 ] - [ 0.0010829200000000, -0.0004438000000000, 0.0062440000000000 ] - [ 0.0000000000000000, 0.0019229600000000, 0.0019222100000000 ] - [ 0.0000000000000000, -0.0088611100000000, 0.0113149400000000 ] - [ 0.0000000000000000, -0.0023005600000000, 0.0020372800000000 ] - [ 0.0000000000000000, 0.0039269000000000, 0.0016016200000000 ] - [ 0.0142290500000000, -0.0200431500000000, 0.0194193900000000 ] - [ -0.0010829200000000, -0.0004438000000000, 0.0062440000000000 ] - [ 0.0000000000000000, -0.0021341800000000, 0.0011868200000000 ] - [ 0.0000000000000000, 0.0003610500000000, 0.0011749600000000 ] - [ -0.0019964600000000, 0.0001129100000000, 0.0046311400000000 ] - [ 0.0073285300000000, 0.0027671000000000, -0.0023081700000000 ] - [ 0.0019964600000000, 0.0001129100000000, 0.0046311400000000 ] - [ -0.0073285300000000, 0.0027671000000000, -0.0023081700000000 ] - [ 0.0000000000000000, 0.0017295900000000, 0.0009555800000000 ] - [ 0.0000000000000000, -0.0004185000000000, 0.0009421400000000 ] - [ -0.0004369500000000, -0.0000471600000000, 0.0027513500000000 ] - [ -0.0019660400000000, -0.0009913400000000, -0.0018014300000000 ] - [ 0.0000000000000000, 0.0008991700000000, -0.0065519800000000 ] - [ 0.0000000000000000, -0.0011009700000000, 0.0037042200000000 ] - [ 0.0000000000000000, -0.0007081600000000, -0.0066034000000000 ] - [ 0.0000000000000000, 0.0011109300000000, 0.0038123200000000 ] - [ 0.0004369500000000, -0.0000471600000000, 0.0027513500000000 ] - [ 0.0019660400000000, -0.0009913400000000, -0.0018014300000000 ] - [ 0.0000000000000000, -0.0015303400000000, 0.0008839000000000 ] - [ 0.0000000000000000, 0.0043259400000000, -0.0100272600000000 ] - [ 0.0000000000000000, -0.1058437100000000, 0.1453011700000000 ] - [ 0.0000000000000000, -0.0000960600000000, -0.0106149500000000 ] - [ 0.0000000000000000, 0.0000237200000000, -0.0085917600000000 ] - [ 0.0000000000000000, -0.0003205700000000, 0.0165363100000000 ] - [ 0.0000000000000000, 0.0004067600000000, -0.0049112700000000 ] - [ 0.0000000000000000, 0.0001633300000000, -0.0001373800000000 ] - [ 0.0000000000000000, 0.0003613800000000, 0.0075134400000000 ] - [ 0.0000000000000000, 0.0000195500000000, -0.0052117600000000 ] - [ 0.0000000000000000, -0.0009182000000000, -0.0005952000000000 ] - [ 0.0000000000000000, -0.0000070000000000, -0.0047379300000000 ] - [ 0.0000000000000000, -0.0005525000000000, -0.0155435900000000 ] - [ 0.0000000000000000, 0.0036484300000000, 0.0157124100000000 ] - [ 0.0000000000000000, -0.0000117500000000, -0.0075302400000000 ] - [ 0.0000000000000000, -0.0009476900000000, 0.0176004400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.1508991200000000, 0.2098743300000000 ] - [ 0.0000000000000000, 0.0007652900000000, -0.0049542900000000 ] - [ -0.0016435800000000, -0.0035050200000000, 0.0024112300000000 ] - [ 0.0018680500000000, 0.0007538800000000, -0.0045263700000000 ] - [ 0.0016435800000000, -0.0035050200000000, 0.0024112300000000 ] - [ -0.0018680500000000, 0.0007538800000000, -0.0045263700000000 ] - [ 0.0000000000000000, 0.0040445900000000, 0.0166581900000000 ] - [ 0.0000000000000000, -0.0007460300000000, -0.0048616300000000 ] - [ 0.0145239800000000, 0.0203946300000000, -0.0197678100000000 ] - [ -0.0010766500000000, 0.0004353500000000, -0.0063016400000000 ] - [ 0.0000000000000000, -0.0019610400000000, -0.0019972800000000 ] - [ 0.0000000000000000, 0.0087409100000000, -0.0112826000000000 ] - [ 0.0000000000000000, 0.0023328100000000, -0.0021018300000000 ] - [ 0.0000000000000000, -0.0038312100000000, -0.0017493000000000 ] - [ -0.0145239800000000, 0.0203946300000000, -0.0197678100000000 ] - [ 0.0010766500000000, 0.0004353500000000, -0.0063016400000000 ] - [ 0.0000000000000000, 0.0021593900000000, -0.0010796900000000 ] - [ 0.0000000000000000, -0.0003368700000000, -0.0010911000000000 ] - [ 0.0020128800000000, -0.0001133500000000, -0.0045316600000000 ] - [ -0.0072657600000000, -0.0027530500000000, 0.0023648100000000 ] - [ -0.0020128800000000, -0.0001133500000000, -0.0045316600000000 ] - [ 0.0072657600000000, -0.0027530500000000, 0.0023648100000000 ] - [ 0.0000000000000000, -0.0017504000000000, -0.0008456600000000 ] - [ 0.0000000000000000, 0.0003901100000000, -0.0008612400000000 ] - [ 0.0004179800000000, 0.0000471100000000, -0.0028419100000000 ] - [ 0.0019629200000000, 0.0009898000000000, 0.0016776000000000 ] - [ 0.0000000000000000, -0.0009089300000000, 0.0064512900000000 ] - [ 0.0000000000000000, 0.0010894300000000, -0.0038024600000000 ] - [ 0.0000000000000000, 0.0007004900000000, 0.0064979000000000 ] - [ 0.0000000000000000, -0.0010974300000000, -0.0039089800000000 ] - [ -0.0004179800000000, 0.0000471100000000, -0.0028419100000000 ] - [ -0.0019629200000000, 0.0009898000000000, 0.0016776000000000 ] - [ 0.0000000000000000, 0.0015423100000000, -0.0009933200000000 ] - [ 0.0000000000000000, -0.0043125500000000, 0.0100195600000000 ] - [ 0.0000000000000000, 0.1125845500000000, -0.1489621800000000 ] - [ 0.0000000000000000, 0.0000972600000000, 0.0105704500000000 ] - [ 0.0000000000000000, -0.0000233400000000, 0.0085853000000000 ] - [ 0.0000000000000000, 0.0003513400000000, -0.0164785600000000 ] - [ 0.0000000000000000, -0.0004115100000000, 0.0048920500000000 ] - [ 0.0000000000000000, -0.0001628300000000, 0.0001854900000000 ] - [ 0.0000000000000000, -0.0003801400000000, -0.0075236600000000 ] - [ 0.0000000000000000, -0.0000195400000000, 0.0052137800000000 ] - [ 0.0000000000000000, 0.0009319700000000, 0.0005699100000000 ] - [ 0.0000000000000000, 0.0000073700000000, 0.0047565700000000 ] - [ 0.0000000000000000, 0.0005492100000000, 0.0155459300000000 ] - [ 0.0000000000000000, -0.0028374700000000, -0.0143288800000000 ] - [ 0.0000000000000000, 0.0000130500000000, 0.0075085800000000 ] - [ 0.0000000000000000, 0.0008796400000000, -0.0174751800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0059655300000000, 0.0000130100000000, 0.0000379700000000 ] - [ -0.0001214200000000, 0.0000086000000000, 0.0000439500000000 ] - [ 0.2001484800000000, 0.0000000000000000, -0.1045789300000000 ] - [ 0.0000808400000000, 0.0000000000000000, -0.0000355500000000 ] - [ 0.2096405800000000, 0.0000000000000000, 0.1139356900000000 ] - [ 0.0000880300000000, 0.0000000000000000, 0.0001563300000000 ] - [ 0.0059655300000000, -0.0000130100000000, 0.0000379700000000 ] - [ -0.0001214200000000, -0.0000086000000000, 0.0000439500000000 ] - [ 0.0030113100000000, 0.0000000000000000, -0.0003917000000000 ] - [ -0.0000476100000000, 0.0000000000000000, -0.0000228200000000 ] - [ 0.0508375600000000, -0.0006635700000000, 0.0005537200000000 ] - [ -0.0003970800000000, -0.0000077100000000, -0.0000343100000000 ] - [ 0.0508375600000000, 0.0006635700000000, 0.0005537200000000 ] - [ -0.0003970800000000, 0.0000077100000000, -0.0000343100000000 ] - [ 0.0029876000000000, 0.0000000000000000, 0.0002794100000000 ] - [ -0.0000359900000000, 0.0000000000000000, -0.0000684500000000 ] - [ -0.0106008100000000, 0.0000239900000000, 0.0000411600000000 ] - [ -0.0010993100000000, 0.0000005800000000, 0.0000684600000000 ] - [ -0.0001406300000000, 0.0000000000000000, 0.0002160200000000 ] - [ -0.0001753200000000, 0.0000000000000000, 0.0004588500000000 ] - [ -0.0001766400000000, 0.0000000000000000, -0.0001095800000000 ] - [ -0.0001981600000000, 0.0000000000000000, -0.0003609400000000 ] - [ -0.0106008100000000, -0.0000239900000000, 0.0000411600000000 ] - [ -0.0010993100000000, -0.0000005800000000, 0.0000684600000000 ] - [ -0.0029030800000000, 0.0000000000000000, -0.0015464500000000 ] - [ -0.0035694900000000, 0.0000000000000000, 0.0042913700000000 ] - [ -0.0032855700000000, -0.0000140700000000, -0.0000625200000000 ] - [ -0.0002254800000000, -0.0000036000000000, -0.0000393000000000 ] - [ -0.0032855700000000, 0.0000140700000000, -0.0000625200000000 ] - [ -0.0002254800000000, 0.0000036000000000, -0.0000393000000000 ] - [ -0.0028619300000000, 0.0000000000000000, 0.0015275600000000 ] - [ -0.0035214700000000, 0.0000000000000000, -0.0043427300000000 ] - [ -0.5369143100000000, 0.0000000000000000, -0.0106403200000000 ] - [ -0.0003180600000000, 0.0000000000000000, -0.0000227700000000 ] - [ -0.0112593900000000, 0.0000000000000000, 0.0000148300000000 ] - [ -0.0002250200000000, 0.0000000000000000, -0.0000040300000000 ] - [ 0.0005052800000000, 0.0000000000000000, -0.0000147400000000 ] - [ 0.0005050400000000, 0.0000000000000000, 0.0000037800000000 ] - [ 0.0193220100000000, 0.0000000000000000, -0.0000751300000000 ] - [ 0.0064308600000000, 0.0000000000000000, -0.0000306900000000 ] - [ 0.0721149200000000, 0.0000000000000000, 0.0001743800000000 ] - [ 0.0011720900000000, 0.0000000000000000, -0.0000513600000000 ] - [ 0.0075331000000000, 0.0000000000000000, 0.0000346200000000 ] - [ 0.0000935600000000, 0.0000000000000000, -0.0000158400000000 ] - [ -0.0016623800000000, 0.0000000000000000, 0.0000004500000000 ] - [ -0.0000769700000000, 0.0000000000000000, -0.0000037900000000 ] - [ -0.0069841100000000, 0.0000000000000000, 0.0000515500000000 ] - [ -0.0347099700000000, 0.0000000000000000, -0.0000473300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0105639200000000, 0.0009934100000000 ] - [ 0.0000000000000000, 0.0045683200000000, -0.0099824600000000 ] - [ -0.1223784700000000, 0.0000000000000000, 0.1490168100000000 ] - [ 0.0003662000000000, 0.0000000000000000, -0.0105336900000000 ] - [ 0.1223784700000000, 0.0000000000000000, 0.1490168100000000 ] - [ -0.0003662000000000, 0.0000000000000000, -0.0105336900000000 ] - [ 0.0000000000000000, 0.0105639200000000, 0.0009934100000000 ] - [ 0.0000000000000000, -0.0045683200000000, -0.0099824600000000 ] - [ 0.0009499900000000, 0.0000000000000000, 0.0164752800000000 ] - [ 0.0027145400000000, 0.0000000000000000, -0.0086379200000000 ] - [ 0.0000000000000000, -0.1157082100000000, 0.1452417200000000 ] - [ 0.0000000000000000, 0.0003428000000000, -0.0106434600000000 ] - [ 0.0000000000000000, 0.1157082100000000, 0.1452417200000000 ] - [ 0.0000000000000000, -0.0003428000000000, -0.0106434600000000 ] - [ -0.0009499900000000, 0.0000000000000000, 0.0164752800000000 ] - [ -0.0027145400000000, 0.0000000000000000, -0.0086379200000000 ] - [ 0.0000000000000000, 0.0009778600000000, 0.0165324800000000 ] - [ 0.0000000000000000, 0.0027332800000000, -0.0085331900000000 ] - [ 0.0059489300000000, 0.0000000000000000, -0.0001300500000000 ] - [ 0.0003256600000000, 0.0000000000000000, -0.0048414200000000 ] - [ -0.0059489300000000, 0.0000000000000000, -0.0001300500000000 ] - [ -0.0003256600000000, 0.0000000000000000, -0.0048414200000000 ] - [ 0.0000000000000000, -0.0009778600000000, 0.0165324800000000 ] - [ 0.0000000000000000, -0.0027332800000000, -0.0085331900000000 ] - [ -0.0105155100000000, 0.0000000000000000, 0.0008807600000000 ] - [ 0.0045951000000000, 0.0000000000000000, -0.0100608500000000 ] - [ 0.0000000000000000, 0.0059063200000000, -0.0001971600000000 ] - [ 0.0000000000000000, 0.0003265100000000, -0.0049611500000000 ] - [ 0.0000000000000000, -0.0059063200000000, -0.0001971600000000 ] - [ 0.0000000000000000, -0.0003265100000000, -0.0049611500000000 ] - [ 0.0105155100000000, 0.0000000000000000, 0.0008807600000000 ] - [ -0.0045951000000000, 0.0000000000000000, -0.0100608500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.6968929300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0203851100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0303423600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0191686200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073697000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0072963300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0301566600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0191505500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032098200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139678800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0179105700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0119674700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032258600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139884800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0667398700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0675946200000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0041173000000000, -0.0000217200000000, 0.0000282800000000 ] - [ 0.0000400700000000, 0.0000018600000000, 0.0000647800000000 ] - [ 0.0077554300000000, 0.0000000000000000, -0.0011957600000000 ] - [ -0.0000623800000000, 0.0000000000000000, 0.0000416400000000 ] - [ 0.0054853000000000, 0.0000000000000000, 0.0006469000000000 ] - [ -0.0000965000000000, 0.0000000000000000, 0.0000668100000000 ] - [ -0.0041173000000000, 0.0000217200000000, 0.0000282800000000 ] - [ 0.0000400700000000, -0.0000018600000000, 0.0000647800000000 ] - [ -0.0024360600000000, 0.0000000000000000, 0.0003262900000000 ] - [ -0.0000210800000000, 0.0000000000000000, -0.0000214200000000 ] - [ -0.0097490100000000, -0.0000583900000000, 0.0000334200000000 ] - [ -0.0011294400000000, -0.0000082000000000, -0.0000623100000000 ] - [ -0.0097490100000000, 0.0000583900000000, 0.0000334200000000 ] - [ -0.0011294400000000, 0.0000082000000000, -0.0000623100000000 ] - [ -0.0023668000000000, 0.0000000000000000, -0.0004148000000000 ] - [ 0.0000158300000000, 0.0000000000000000, -0.0000607600000000 ] - [ 0.0081659500000000, 0.0000011700000000, 0.0000366700000000 ] - [ 0.0048596600000000, -0.0000046200000000, 0.0000647300000000 ] - [ 0.0001523500000000, 0.0000000000000000, 0.0000397200000000 ] - [ 0.0008793100000000, 0.0000000000000000, -0.0008411900000000 ] - [ 0.0001757100000000, 0.0000000000000000, 0.0000545700000000 ] - [ 0.0009278300000000, 0.0000000000000000, 0.0010091400000000 ] - [ 0.0081659500000000, -0.0000011700000000, 0.0000366700000000 ] - [ 0.0048596600000000, 0.0000046200000000, 0.0000647300000000 ] - [ 0.0007227300000000, 0.0000000000000000, -0.0006192600000000 ] - [ 0.0214263100000000, 0.0000000000000000, 0.0034855600000000 ] - [ 0.0049000300000000, 0.0000745200000000, -0.0000695300000000 ] - [ -0.0000003000000000, -0.0000093400000000, -0.0000448700000000 ] - [ 0.0049000300000000, -0.0000745200000000, -0.0000695300000000 ] - [ -0.0000003000000000, 0.0000093400000000, -0.0000448700000000 ] - [ 0.0006724200000000, 0.0000000000000000, 0.0004821800000000 ] - [ 0.0210370600000000, 0.0000000000000000, -0.0029897100000000 ] - [ 0.0721188200000000, 0.0000000000000000, -0.0002736000000000 ] - [ 0.0011718400000000, 0.0000000000000000, -0.0000007100000000 ] - [ 0.0075329100000000, 0.0000000000000000, -0.0000261000000000 ] - [ 0.0000941700000000, 0.0000000000000000, -0.0000220600000000 ] - [ -0.0000772900000000, 0.0000000000000000, -0.0000025400000000 ] - [ -0.0016615800000000, 0.0000000000000000, -0.0000961800000000 ] - [ -0.0069842800000000, 0.0000000000000000, 0.0001388800000000 ] - [ -0.0347105900000000, 0.0000000000000000, -0.0001152100000000 ] - [ -0.1319059400000000, 0.0000000000000000, 0.0000659800000000 ] - [ -0.0000539200000000, 0.0000000000000000, -0.0000108300000000 ] - [ -0.0067795400000000, 0.0000000000000000, 0.0000514100000000 ] - [ -0.0002767300000000, 0.0000000000000000, -0.0000225900000000 ] - [ 0.0012791500000000, 0.0000000000000000, -0.0000332300000000 ] - [ 0.0012793100000000, 0.0000000000000000, 0.0000310400000000 ] - [ 0.0001109300000000, 0.0000000000000000, -0.0000601900000000 ] - [ 0.0386559400000000, 0.0000000000000000, 0.0002636800000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0032008200000000, 0.0075793900000000 ] - [ 0.0000000000000000, 0.0019476600000000, -0.0051664400000000 ] - [ -0.0090491700000000, 0.0000000000000000, 0.0175686100000000 ] - [ 0.0011215500000000, 0.0000000000000000, -0.0074648400000000 ] - [ 0.0090491700000000, 0.0000000000000000, 0.0175686100000000 ] - [ -0.0011215500000000, 0.0000000000000000, -0.0074648400000000 ] - [ 0.0000000000000000, 0.0032008200000000, 0.0075793900000000 ] - [ 0.0000000000000000, -0.0019476600000000, -0.0051664400000000 ] - [ -0.0032177000000000, 0.0000000000000000, 0.0074522300000000 ] - [ 0.0019336100000000, 0.0000000000000000, -0.0052543900000000 ] - [ 0.0000000000000000, 0.0005166200000000, -0.0006804400000000 ] - [ 0.0000000000000000, -0.0002067900000000, -0.0047853900000000 ] - [ 0.0000000000000000, -0.0005166200000000, -0.0006804400000000 ] - [ 0.0000000000000000, 0.0002067900000000, -0.0047853900000000 ] - [ 0.0032177000000000, 0.0000000000000000, 0.0074522300000000 ] - [ -0.0019336100000000, 0.0000000000000000, -0.0052543900000000 ] - [ 0.0000000000000000, 0.0000195700000000, 0.0143651300000000 ] - [ 0.0000000000000000, 0.0069535400000000, -0.0155228000000000 ] - [ -0.0001793400000000, 0.0000000000000000, -0.0047057800000000 ] - [ 0.0004991600000000, 0.0000000000000000, -0.0004879000000000 ] - [ 0.0001793400000000, 0.0000000000000000, -0.0047057800000000 ] - [ -0.0004991600000000, 0.0000000000000000, -0.0004879000000000 ] - [ 0.0000000000000000, -0.0000195700000000, 0.0143651300000000 ] - [ 0.0000000000000000, -0.0069535400000000, -0.0155228000000000 ] - [ 0.0069162400000000, 0.0000000000000000, -0.0155649300000000 ] - [ 0.0005969800000000, 0.0000000000000000, 0.0156748600000000 ] - [ 0.0000000000000000, -0.0091940700000000, 0.0174976800000000 ] - [ 0.0000000000000000, 0.0011176100000000, -0.0075674900000000 ] - [ 0.0000000000000000, 0.0091940700000000, 0.0174976800000000 ] - [ 0.0000000000000000, -0.0011176100000000, -0.0075674900000000 ] - [ -0.0069162400000000, 0.0000000000000000, -0.0155649300000000 ] - [ -0.0005969800000000, 0.0000000000000000, 0.0156748600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033866600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139707900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0179119200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0119676100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139850400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030496200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0666980400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0676366500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1987168300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0222289400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0196486800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0119973200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017027700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016525000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0120276000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0199011100000000 ]