# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c96cac43-ba7a-4cd4-938a-916c9c253896/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 DyScO3 / Pnma (62) / materials id 31120](https://mdr.nims.go.jp/datasets/40ab505c-4d35-4d8d-b82a-baaff10f4043) ## Fulltext phonopy: version: 2.17.1 frequency\_unit\_conversion\_factor: 15.633302 symmetry\_tolerance: 1.00000e-05 nac\_unit\_conversion\_factor: 14.399652 configuration: save\_params: ".true." physical\_unit: atomic\_mass: "AMU" length: "angstrom" force\_constants: "eV/angstrom^2" space\_group: type: "Pnma" number: 62 Hall\_symbol: "-P 2ac 2n" supercell\_matrix: - \[ 2, 0, 0 \] - \[ 0, 1, 0 \] - \[ 0, 0, 2 \] primitive\_cell: lattice: - \[ 5.689480090000000, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 7.871142910000000, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 5.388550400000000 \] # c points: - symbol: O # 1 coordinates: \[ 0.305998020000000, 0.568676080000000, 0.691072960000000 \] mass: 15.999400 - symbol: O # 2 coordinates: \[ 0.194001980000000, 0.431323920000000, 0.191072960000000 \] mass: 15.999400 - symbol: O # 3 coordinates: \[ 0.805998020000000, 0.931323920000000, 0.808927040000000 \] mass: 15.999400 - symbol: O # 4 coordinates: \[ 0.694001980000000, 0.068676080000000, 0.308927040000000 \] mass: 15.999400 - symbol: O # 5 coordinates: \[ 0.694001980000000, 0.431323920000000, 0.308927040000000 \] mass: 15.999400 - symbol: O # 6 coordinates: \[ 0.805998020000000, 0.568676080000000, 0.808927040000000 \] mass: 15.999400 - symbol: O # 7 coordinates: \[ 0.194001980000000, 0.068676080000000, 0.191072960000000 \] mass: 15.999400 - symbol: O # 8 coordinates: \[ 0.305998020000000, 0.931323920000000, 0.691072960000000 \] mass: 15.999400 - symbol: O # 9 coordinates: \[ 0.556778550000000, 0.250000000000000, 0.868822100000000 \] mass: 15.999400 - symbol: O # 10 coordinates: \[ 0.943221450000000, 0.750000000000000, 0.368822100000000 \] mass: 15.999400 - symbol: O # 11 coordinates: \[ 0.056778550000000, 0.250000000000000, 0.631177900000000 \] mass: 15.999400 - symbol: O # 12 coordinates: \[ 0.443221450000000, 0.750000000000000, 0.131177900000000 \] mass: 15.999400 - symbol: Sc # 13 coordinates: \[ 0.500000000000000, 0.500000000000000, 0.000000000000000 \] mass: 44.955912 - symbol: Sc # 14 coordinates: \[ 0.000000000000000, 0.500000000000000, 0.500000000000000 \] mass: 44.955912 - symbol: Sc # 15 coordinates: \[ 0.000000000000000, 0.000000000000000, 0.500000000000000 \] mass: 44.955912 - symbol: Sc # 16 coordinates: \[ 0.500000000000000, 0.000000000000000, 0.000000000000000 \] mass: 44.955912 - symbol: Dy # 17 coordinates: \[ 0.064109900000000, 0.750000000000000, 0.978955810000000 \] mass: 162.500000 - symbol: Dy # 18 coordinates: \[ 0.435890100000000, 0.250000000000000, 0.478955810000000 \] mass: 162.500000 - symbol: Dy # 19 coordinates: \[ 0.564109900000000, 0.750000000000000, 0.521044190000000 \] mass: 162.500000 - symbol: Dy # 20 coordinates: \[ 0.935890100000000, 0.250000000000000, 0.021044190000000 \] mass: 162.500000 reciprocal\_lattice: # without 2pi - \[ 0.175762984346782, 0.000000000000000, 0.000000000000000 \] # a\* - \[ 0.000000000000000, 0.127046352916492, 0.000000000000000 \] # b\* - \[ 0.000000000000000, 0.000000000000000, 0.185578666945381 \] # c\* unit\_cell: lattice: - \[ 5.689480090000000, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 7.871142910000000, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 5.388550400000000 \] # c points: - symbol: O # 1 coordinates: \[ 0.305998020000000, 0.568676080000000, 0.691072960000000 \] mass: 15.999400 reduced\_to: 1 - symbol: O # 2 coordinates: \[ 0.194001980000000, 0.431323920000000, 0.191072960000000 \] mass: 15.999400 reduced\_to: 2 - symbol: O # 3 coordinates: \[ 0.805998020000000, 0.931323920000000, 0.808927040000000 \] mass: 15.999400 reduced\_to: 3 - symbol: O # 4 coordinates: \[ 0.694001980000000, 0.068676080000000, 0.308927040000000 \] mass: 15.999400 reduced\_to: 4 - symbol: O # 5 coordinates: \[ 0.694001980000000, 0.431323920000000, 0.308927040000000 \] mass: 15.999400 reduced\_to: 5 - symbol: O # 6 coordinates: \[ 0.805998020000000, 0.568676080000000, 0.808927040000000 \] mass: 15.999400 reduced\_to: 6 - symbol: O # 7 coordinates: \[ 0.194001980000000, 0.068676080000000, 0.191072960000000 \] mass: 15.999400 reduced\_to: 7 - symbol: O # 8 coordinates: \[ 0.305998020000000, 0.931323920000000, 0.691072960000000 \] mass: 15.999400 reduced\_to: 8 - symbol: O # 9 coordinates: \[ 0.556778550000000, 0.250000000000000, 0.868822100000000 \] mass: 15.999400 reduced\_to: 9 - symbol: O # 10 coordinates: \[ 0.943221450000000, 0.750000000000000, 0.368822100000000 \] mass: 15.999400 reduced\_to: 10 - symbol: O # 11 coordinates: \[ 0.056778550000000, 0.250000000000000, 0.631177900000000 \] mass: 15.999400 reduced\_to: 11 - symbol: O # 12 coordinates: \[ 0.443221450000000, 0.750000000000000, 0.131177900000000 \] mass: 15.999400 reduced\_to: 12 - symbol: Sc # 13 coordinates: \[ 0.500000000000000, 0.500000000000000, 0.000000000000000 \] mass: 44.955912 reduced\_to: 13 - symbol: Sc # 14 coordinates: \[ 0.000000000000000, 0.500000000000000, 0.500000000000000 \] mass: 44.955912 reduced\_to: 14 - symbol: Sc # 15 coordinates: \[ 0.000000000000000, 0.000000000000000, 0.500000000000000 \] mass: 44.955912 reduced\_to: 15 - symbol: Sc # 16 coordinates: \[ 0.500000000000000, 0.000000000000000, 0.000000000000000 \] mass: 44.955912 reduced\_to: 16 - symbol: Dy # 17 coordinates: \[ 0.064109900000000, 0.750000000000000, 0.978955810000000 \] mass: 162.500000 reduced\_to: 17 - symbol: Dy # 18 coordinates: \[ 0.435890100000000, 0.250000000000000, 0.478955810000000 \] mass: 162.500000 reduced\_to: 18 - symbol: Dy # 19 coordinates: \[ 0.564109900000000, 0.750000000000000, 0.521044190000000 \] mass: 162.500000 reduced\_to: 19 - symbol: Dy # 20 coordinates: \[ 0.935890100000000, 0.250000000000000, 0.021044190000000 \] mass: 162.500000 reduced\_to: 20 supercell: lattice: - \[ 11.378960180000000, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 7.871142910000000, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 10.777100799999999 \] # c points: - symbol: O # 1 coordinates: \[ 0.152999010000000, 0.568676080000000, 0.345536480000000 \] mass: 15.999400 reduced\_to: 1 - symbol: O # 2 coordinates: \[ 0.652999010000000, 0.568676080000000, 0.345536480000000 \] mass: 15.999400 reduced\_to: 1 - symbol: O # 3 coordinates: \[ 0.152999010000000, 0.568676080000000, 0.845536480000000 \] mass: 15.999400 reduced\_to: 1 - symbol: O # 4 coordinates: \[ 0.652999010000000, 0.568676080000000, 0.845536480000000 \] mass: 15.999400 reduced\_to: 1 - symbol: O # 5 coordinates: \[ 0.097000990000000, 0.431323920000000, 0.095536480000000 \] mass: 15.999400 reduced\_to: 5 - symbol: O # 6 coordinates: \[ 0.597000990000000, 0.431323920000000, 0.095536480000000 \] mass: 15.999400 reduced\_to: 5 - symbol: O # 7 coordinates: \[ 0.097000990000000, 0.431323920000000, 0.595536480000000 \] mass: 15.999400 reduced\_to: 5 - symbol: O # 8 coordinates: \[ 0.597000990000000, 0.431323920000000, 0.595536480000000 \] mass: 15.999400 reduced\_to: 5 - symbol: O # 9 coordinates: \[ 0.402999010000000, 0.931323920000000, 0.404463520000000 \] mass: 15.999400 reduced\_to: 9 - symbol: O # 10 coordinates: \[ 0.902999010000000, 0.931323920000000, 0.404463520000000 \] mass: 15.999400 reduced\_to: 9 - symbol: O # 11 coordinates: \[ 0.402999010000000, 0.931323920000000, 0.904463520000000 \] mass: 15.999400 reduced\_to: 9 - symbol: O # 12 coordinates: \[ 0.902999010000000, 0.931323920000000, 0.904463520000000 \] mass: 15.999400 reduced\_to: 9 - symbol: O # 13 coordinates: \[ 0.347000990000000, 0.068676080000000, 0.154463520000000 \] mass: 15.999400 reduced\_to: 13 - symbol: O # 14 coordinates: \[ 0.847000990000000, 0.068676080000000, 0.154463520000000 \] mass: 15.999400 reduced\_to: 13 - symbol: O # 15 coordinates: \[ 0.347000990000000, 0.068676080000000, 0.654463520000000 \] mass: 15.999400 reduced\_to: 13 - symbol: O # 16 coordinates: \[ 0.847000990000000, 0.068676080000000, 0.654463520000000 \] mass: 15.999400 reduced\_to: 13 - symbol: O # 17 coordinates: \[ 0.347000990000000, 0.431323920000000, 0.154463520000000 \] mass: 15.999400 reduced\_to: 17 - symbol: O # 18 coordinates: \[ 0.847000990000000, 0.431323920000000, 0.154463520000000 \] mass: 15.999400 reduced\_to: 17 - symbol: O # 19 coordinates: \[ 0.347000990000000, 0.431323920000000, 0.654463520000000 \] mass: 15.999400 reduced\_to: 17 - symbol: O # 20 coordinates: \[ 0.847000990000000, 0.431323920000000, 0.654463520000000 \] mass: 15.999400 reduced\_to: 17 - symbol: O # 21 coordinates: \[ 0.402999010000000, 0.568676080000000, 0.404463520000000 \] mass: 15.999400 reduced\_to: 21 - symbol: O # 22 coordinates: \[ 0.902999010000000, 0.568676080000000, 0.404463520000000 \] mass: 15.999400 reduced\_to: 21 - symbol: O # 23 coordinates: \[ 0.402999010000000, 0.568676080000000, 0.904463520000000 \] mass: 15.999400 reduced\_to: 21 - symbol: O # 24 coordinates: \[ 0.902999010000000, 0.568676080000000, 0.904463520000000 \] mass: 15.999400 reduced\_to: 21 - symbol: O # 25 coordinates: \[ 0.097000990000000, 0.068676080000000, 0.095536480000000 \] mass: 15.999400 reduced\_to: 25 - symbol: O # 26 coordinates: \[ 0.597000990000000, 0.068676080000000, 0.095536480000000 \] mass: 15.999400 reduced\_to: 25 - symbol: O # 27 coordinates: \[ 0.097000990000000, 0.068676080000000, 0.595536480000000 \] mass: 15.999400 reduced\_to: 25 - symbol: O # 28 coordinates: \[ 0.597000990000000, 0.068676080000000, 0.595536480000000 \] mass: 15.999400 reduced\_to: 25 - symbol: O # 29 coordinates: \[ 0.152999010000000, 0.931323920000000, 0.345536480000000 \] mass: 15.999400 reduced\_to: 29 - symbol: O # 30 coordinates: \[ 0.652999010000000, 0.931323920000000, 0.345536480000000 \] mass: 15.999400 reduced\_to: 29 - symbol: O # 31 coordinates: \[ 0.152999010000000, 0.931323920000000, 0.845536480000000 \] mass: 15.999400 reduced\_to: 29 - symbol: O # 32 coordinates: \[ 0.652999010000000, 0.931323920000000, 0.845536480000000 \] mass: 15.999400 reduced\_to: 29 - symbol: O # 33 coordinates: \[ 0.278389275000000, 0.250000000000000, 0.434411050000000 \] mass: 15.999400 reduced\_to: 33 - symbol: O # 34 coordinates: \[ 0.778389275000000, 0.250000000000000, 0.434411050000000 \] mass: 15.999400 reduced\_to: 33 - symbol: O # 35 coordinates: \[ 0.278389275000000, 0.250000000000000, 0.934411050000000 \] mass: 15.999400 reduced\_to: 33 - symbol: O # 36 coordinates: \[ 0.778389275000000, 0.250000000000000, 0.934411050000000 \] mass: 15.999400 reduced\_to: 33 - symbol: O # 37 coordinates: \[ 0.471610725000000, 0.750000000000000, 0.184411050000000 \] mass: 15.999400 reduced\_to: 37 - symbol: O # 38 coordinates: \[ 0.971610725000000, 0.750000000000000, 0.184411050000000 \] mass: 15.999400 reduced\_to: 37 - symbol: O # 39 coordinates: \[ 0.471610725000000, 0.750000000000000, 0.684411050000000 \] mass: 15.999400 reduced\_to: 37 - symbol: O # 40 coordinates: \[ 0.971610725000000, 0.750000000000000, 0.684411050000000 \] mass: 15.999400 reduced\_to: 37 - symbol: O # 41 coordinates: \[ 0.028389275000000, 0.250000000000000, 0.315588950000000 \] mass: 15.999400 reduced\_to: 41 - symbol: O # 42 coordinates: \[ 0.528389275000000, 0.250000000000000, 0.315588950000000 \] mass: 15.999400 reduced\_to: 41 - symbol: O # 43 coordinates: \[ 0.028389275000000, 0.250000000000000, 0.815588950000000 \] mass: 15.999400 reduced\_to: 41 - symbol: O # 44 coordinates: \[ 0.528389275000000, 0.250000000000000, 0.815588950000000 \] mass: 15.999400 reduced\_to: 41 - symbol: O # 45 coordinates: \[ 0.221610725000000, 0.750000000000000, 0.065588950000000 \] mass: 15.999400 reduced\_to: 45 - symbol: O # 46 coordinates: \[ 0.721610725000000, 0.750000000000000, 0.065588950000000 \] mass: 15.999400 reduced\_to: 45 - symbol: O # 47 coordinates: \[ 0.221610725000000, 0.750000000000000, 0.565588950000000 \] mass: 15.999400 reduced\_to: 45 - symbol: O # 48 coordinates: \[ 0.721610725000000, 0.750000000000000, 0.565588950000000 \] mass: 15.999400 reduced\_to: 45 - symbol: Sc # 49 coordinates: \[ 0.250000000000000, 0.500000000000000, 0.000000000000000 \] mass: 44.955912 reduced\_to: 49 - symbol: Sc # 50 coordinates: \[ 0.750000000000000, 0.500000000000000, 0.000000000000000 \] mass: 44.955912 reduced\_to: 49 - symbol: Sc # 51 coordinates: \[ 0.250000000000000, 0.500000000000000, 0.500000000000000 \] mass: 44.955912 reduced\_to: 49 - symbol: Sc # 52 coordinates: \[ 0.750000000000000, 0.500000000000000, 0.500000000000000 \] mass: 44.955912 reduced\_to: 49 - symbol: Sc # 53 coordinates: \[ 0.000000000000000, 0.500000000000000, 0.250000000000000 \] mass: 44.955912 reduced\_to: 53 - symbol: Sc # 54 coordinates: \[ 0.500000000000000, 0.500000000000000, 0.250000000000000 \] mass: 44.955912 reduced\_to: 53 - symbol: Sc # 55 coordinates: \[ 0.000000000000000, 0.500000000000000, 0.750000000000000 \] mass: 44.955912 reduced\_to: 53 - symbol: Sc # 56 coordinates: \[ 0.500000000000000, 0.500000000000000, 0.750000000000000 \] mass: 44.955912 reduced\_to: 53 - symbol: Sc # 57 coordinates: \[ 0.000000000000000, 0.000000000000000, 0.250000000000000 \] mass: 44.955912 reduced\_to: 57 - symbol: Sc # 58 coordinates: \[ 0.500000000000000, 0.000000000000000, 0.250000000000000 \] mass: 44.955912 reduced\_to: 57 - symbol: Sc # 59 coordinates: \[ 0.000000000000000, 0.000000000000000, 0.750000000000000 \] mass: 44.955912 reduced\_to: 57 - symbol: Sc # 60 coordinates: \[ 0.500000000000000, 0.000000000000000, 0.750000000000000 \] mass: 44.955912 reduced\_to: 57 - symbol: Sc # 61 coordinates: \[ 0.250000000000000, 0.000000000000000, 0.000000000000000 \] mass: 44.955912 reduced\_to: 61 - symbol: Sc # 62 coordinates: \[ 0.750000000000000, 0.000000000000000, 0.000000000000000 \] mass: 44.955912 reduced\_to: 61 - symbol: Sc # 63 coordinates: \[ 0.250000000000000, 0.000000000000000, 0.500000000000000 \] mass: 44.955912 reduced\_to: 61 - symbol: Sc # 64 coordinates: \[ 0.750000000000000, 0.000000000000000, 0.500000000000000 \] mass: 44.955912 reduced\_to: 61 - symbol: Dy # 65 coordinates: \[ 0.032054950000000, 0.750000000000000, 0.489477905000000 \] mass: 162.500000 reduced\_to: 65 - symbol: Dy # 66 coordinates: \[ 0.532054950000000, 0.750000000000000, 0.489477905000000 \] mass: 162.500000 reduced\_to: 65 - symbol: Dy # 67 coordinates: \[ 0.032054950000000, 0.750000000000000, 0.989477905000000 \] mass: 162.500000 reduced\_to: 65 - symbol: Dy # 68 coordinates: \[ 0.532054950000000, 0.750000000000000, 0.989477905000000 \] mass: 162.500000 reduced\_to: 65 - symbol: Dy # 69 coordinates: \[ 0.217945050000000, 0.250000000000000, 0.239477905000000 \] mass: 162.500000 reduced\_to: 69 - symbol: Dy # 70 coordinates: \[ 0.717945050000000, 0.250000000000000, 0.239477905000000 \] mass: 162.500000 reduced\_to: 69 - symbol: Dy # 71 coordinates: \[ 0.217945050000000, 0.250000000000000, 0.739477905000000 \] mass: 162.500000 reduced\_to: 69 - symbol: Dy # 72 coordinates: \[ 0.717945050000000, 0.250000000000000, 0.739477905000000 \] mass: 162.500000 reduced\_to: 69 - symbol: Dy # 73 coordinates: \[ 0.282054950000000, 0.750000000000000, 0.260522095000000 \] mass: 162.500000 reduced\_to: 73 - symbol: Dy # 74 coordinates: \[ 0.782054950000000, 0.750000000000000, 0.260522095000000 \] mass: 162.500000 reduced\_to: 73 - symbol: Dy # 75 coordinates: \[ 0.282054950000000, 0.750000000000000, 0.760522095000000 \] mass: 162.500000 reduced\_to: 73 - symbol: Dy # 76 coordinates: \[ 0.782054950000000, 0.750000000000000, 0.760522095000000 \] mass: 162.500000 reduced\_to: 73 - symbol: Dy # 77 coordinates: \[ 0.467945050000000, 0.250000000000000, 0.010522095000000 \] mass: 162.500000 reduced\_to: 77 - symbol: Dy # 78 coordinates: \[ 0.967945050000000, 0.250000000000000, 0.010522095000000 \] mass: 162.500000 reduced\_to: 77 - symbol: Dy # 79 coordinates: \[ 0.467945050000000, 0.250000000000000, 0.510522095000000 \] mass: 162.500000 reduced\_to: 77 - symbol: Dy # 80 coordinates: \[ 0.967945050000000, 0.250000000000000, 0.510522095000000 \] mass: 162.500000 reduced\_to: 77 born\_effective\_charge: - # 1 (O) - \[ -2.971194800000000, -0.222315080000000, -0.431482160000000 \] - \[ -0.239088170000000, -2.167115300000000, 0.037319650000000 \] - \[ -0.404616350000000, -0.007731290000000, -2.701064370000000 \] - # 2 (O) - \[ -2.971194800000000, -0.222315080000000, 0.431482160000000 \] - \[ -0.239088170000000, -2.167115300000000, -0.037319650000000 \] - \[ 0.404616350000000, 0.007731290000000, -2.701064370000000 \] - # 3 (O) - \[ -2.971194800000000, 0.222315080000000, 0.431482160000000 \] - \[ 0.239088170000000, -2.167115300000000, 0.037319650000000 \] - \[ 0.404616350000000, -0.007731290000000, -2.701064370000000 \] - # 4 (O) - \[ -2.971194800000000, 0.222315080000000, -0.431482160000000 \] - \[ 0.239088170000000, -2.167115300000000, -0.037319650000000 \] - \[ -0.404616350000000, 0.007731290000000, -2.701064370000000 \] - # 5 (O) - \[ -2.971194800000000, -0.222315080000000, -0.431482160000000 \] - \[ -0.239088170000000, -2.167115300000000, 0.037319650000000 \] - \[ -0.404616350000000, -0.007731290000000, -2.701064370000000 \] - # 6 (O) - \[ -2.971194800000000, -0.222315080000000, 0.431482160000000 \] - \[ -0.239088170000000, -2.167115300000000, -0.037319650000000 \] - \[ 0.404616350000000, 0.007731290000000, -2.701064370000000 \] - # 7 (O) - \[ -2.971194800000000, 0.222315080000000, 0.431482160000000 \] - \[ 0.239088170000000, -2.167115300000000, 0.037319650000000 \] - \[ 0.404616350000000, -0.007731290000000, -2.701064370000000 \] - # 8 (O) - \[ -2.971194800000000, 0.222315080000000, -0.431482160000000 \] - \[ 0.239088170000000, -2.167115300000000, -0.037319650000000 \] - \[ -0.404616350000000, 0.007731290000000, -2.701064370000000 \] - # 9 (O) - \[ -2.200390940000000, 0.000000000000000, -0.476585030000000 \] - \[ 0.000000000000000, -3.006898160000000, 0.000000000000000 \] - \[ -0.424273580000000, 0.000000000000000, -2.675833560000000 \] - # 10 (O) - \[ -2.200390940000000, 0.000000000000000, 0.476585030000000 \] - \[ 0.000000000000000, -3.006898160000000, 0.000000000000000 \] - \[ 0.424273580000000, 0.000000000000000, -2.675833560000000 \] - # 11 (O) - \[ -2.200390940000000, 0.000000000000000, 0.476585030000000 \] - \[ 0.000000000000000, -3.006898160000000, 0.000000000000000 \] - \[ 0.424273580000000, 0.000000000000000, -2.675833560000000 \] - # 12 (O) - \[ -2.200390940000000, 0.000000000000000, -0.476585030000000 \] - \[ 0.000000000000000, -3.006898160000000, 0.000000000000000 \] - \[ -0.424273580000000, 0.000000000000000, -2.675833560000000 \] - # 13 (Sc) - \[ 4.137964880000000, -0.111686230000000, -0.087601300000000 \] - \[ -0.154068860000000, 3.921265810000000, -0.055621350000000 \] - \[ -0.195702730000000, -0.258905980000000, 4.058875750000000 \] - # 14 (Sc) - \[ 4.137964880000000, -0.111686230000000, 0.087601300000000 \] - \[ -0.154068860000000, 3.921265810000000, 0.055621350000000 \] - \[ 0.195702730000000, 0.258905980000000, 4.058875750000000 \] - # 15 (Sc) - \[ 4.137964880000000, 0.111686230000000, 0.087601300000000 \] - \[ 0.154068860000000, 3.921265810000000, -0.055621350000000 \] - \[ 0.195702730000000, -0.258905980000000, 4.058875750000000 \] - # 16 (Sc) - \[ 4.137964880000000, 0.111686230000000, -0.087601300000000 \] - \[ 0.154068860000000, 3.921265810000000, 0.055621350000000 \] - \[ -0.195702730000000, 0.258905980000000, 4.058875750000000 \] - # 17 (Dy) - \[ 4.004815650000000, 0.000000000000000, 0.126238070000000 \] - \[ 0.000000000000000, 3.419862960000000, 0.000000000000000 \] - \[ 0.235986400000000, 0.000000000000000, 4.019086540000000 \] - # 18 (Dy) - \[ 4.004815650000000, 0.000000000000000, -0.126238070000000 \] - \[ 0.000000000000000, 3.419862960000000, 0.000000000000000 \] - \[ -0.235986400000000, 0.000000000000000, 4.019086540000000 \] - # 19 (Dy) - \[ 4.004815650000000, 0.000000000000000, -0.126238070000000 \] - \[ 0.000000000000000, 3.419862960000000, 0.000000000000000 \] - \[ -0.235986400000000, 0.000000000000000, 4.019086540000000 \] - # 20 (Dy) - \[ 4.004815650000000, 0.000000000000000, 0.126238070000000 \] - \[ 0.000000000000000, 3.419862960000000, 0.000000000000000 \] - \[ 0.235986400000000, 0.000000000000000, 4.019086540000000 \] dielectric\_constant: - \[ 4.869818110000000, 0.000000000000000, 0.000000000000000 \] - \[ 0.000000000000000, 4.602961440000000, 0.000000000000000 \] - \[ 0.000000000000000, 0.000000000000000, 4.875577270000000 \] displacements: - atom: 1 displacement: \[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 \] forces: - \[ -0.1287195200000000, -0.0279003800000000, -0.0425651900000000 \] - \[ 0.0061626100000000, 0.0002459700000000, 0.0002204300000000 \] - \[ -0.0025499300000000, -0.0002817100000000, -0.0000238600000000 \] - \[ 0.0026900700000000, 0.0000274700000000, 0.0013167100000000 \] - \[ -0.0069551300000000, 0.0025128500000000, 0.0075664300000000 \] - \[ 0.0041350400000000, -0.0003660800000000, -0.0013659100000000 \] - \[ -0.0069842800000000, 0.0008451400000000, -0.0028765100000000 \] - \[ 0.0041331800000000, 0.0003449200000000, -0.0003142000000000 \] - \[ 0.0019723400000000, 0.0021137600000000, 0.0017794300000000 \] - \[ 0.0019926100000000, -0.0019967400000000, -0.0000577200000000 \] - \[ 0.0001912200000000, 0.0002158600000000, -0.0000020500000000 \] - \[ 0.0002002200000000, -0.0002556000000000, 0.0003489300000000 \] - \[ 0.0004608300000000, 0.0021687700000000, -0.0018815400000000 \] - \[ 0.0016740800000000, -0.0000058000000000, 0.0009782200000000 \] - \[ -0.0000359300000000, -0.0003861300000000, 0.0013089200000000 \] - \[ 0.0006343900000000, 0.0000100400000000, -0.0005473100000000 \] - \[ 0.0026883200000000, -0.0029509700000000, -0.0057244400000000 \] - \[ 0.0150790400000000, 0.0046201700000000, 0.0086690800000000 \] - \[ 0.0062339700000000, -0.0030338100000000, 0.0097035400000000 \] - \[ 0.0007513600000000, 0.0004739200000000, -0.0013575400000000 \] - \[ 0.0192500800000000, 0.0003942600000000, 0.0032186500000000 \] - \[ 0.0189899500000000, -0.0012572300000000, -0.0072612700000000 \] - \[ 0.0000359100000000, 0.0000328800000000, 0.0004101900000000 \] - \[ 0.0000488100000000, -0.0000543900000000, 0.0007912900000000 \] - \[ -0.0031724900000000, 0.0003057500000000, 0.0010136600000000 \] - \[ 0.0024387300000000, 0.0001469900000000, -0.0005938000000000 \] - \[ -0.0031704500000000, 0.0001717400000000, -0.0000895500000000 \] - \[ 0.0024406400000000, -0.0002442200000000, 0.0001012300000000 \] - \[ -0.0087324700000000, 0.0009588200000000, 0.0009648800000000 \] - \[ 0.0034585600000000, -0.0002963400000000, -0.0002142000000000 \] - \[ -0.0021433000000000, 0.0001053200000000, -0.0001785100000000 \] - \[ 0.0017250500000000, -0.0001177500000000, 0.0004005900000000 \] - \[ 0.0004935800000000, -0.0081816900000000, 0.0009472200000000 \] - \[ 0.0017973000000000, 0.0009659700000000, -0.0006705500000000 \] - \[ -0.0010627400000000, -0.0000138200000000, -0.0005004400000000 \] - \[ 0.0012432900000000, 0.0005791600000000, 0.0013730400000000 \] - \[ 0.0063769300000000, -0.0001102700000000, -0.0032422300000000 \] - \[ 0.0042547700000000, -0.0081211800000000, 0.0075418100000000 \] - \[ 0.0006853800000000, 0.0005305000000000, 0.0007499400000000 \] - \[ 0.0005531800000000, 0.0006050300000000, -0.0049968200000000 \] - \[ -0.0004937800000000, 0.0128871400000000, -0.0001352100000000 \] - \[ 0.0029500300000000, -0.0008098500000000, -0.0006928900000000 \] - \[ -0.0011811700000000, 0.0002979900000000, 0.0008138000000000 \] - \[ 0.0014744700000000, -0.0002925900000000, -0.0000687300000000 \] - \[ -0.0045008600000000, -0.0004156800000000, -0.0056490600000000 \] - \[ 0.0025678600000000, -0.0005095900000000, 0.0014787200000000 \] - \[ -0.0047471800000000, 0.0055303000000000, 0.0059457300000000 \] - \[ 0.0026619800000000, -0.0006478900000000, -0.0002234700000000 \] - \[ 0.0055192000000000, 0.0013944800000000, 0.0016035700000000 \] - \[ -0.0047192400000000, 0.0008813200000000, -0.0040020600000000 \] - \[ 0.0233010800000000, -0.0036423600000000, 0.0095224000000000 \] - \[ -0.0079907200000000, -0.0014463400000000, 0.0036903700000000 \] - \[ 0.0252869200000000, 0.0020451200000000, 0.0039530300000000 \] - \[ -0.0083718000000000, 0.0027500700000000, 0.0041214600000000 \] - \[ 0.0018360100000000, -0.0009866000000000, 0.0005274700000000 \] - \[ -0.0040197200000000, -0.0006944200000000, -0.0017934600000000 \] - \[ 0.0031770500000000, 0.0007904100000000, -0.0003360900000000 \] - \[ -0.0043441500000000, -0.0017645900000000, 0.0004002600000000 \] - \[ 0.0017156400000000, 0.0009401200000000, 0.0002343000000000 \] - \[ -0.0017328800000000, -0.0000234200000000, -0.0005993600000000 \] - \[ 0.0028123400000000, -0.0010847400000000, 0.0013721900000000 \] - \[ -0.0025400100000000, 0.0000303600000000, -0.0009772200000000 \] - \[ 0.0038163200000000, -0.0003908300000000, -0.0010103500000000 \] - \[ -0.0035346400000000, 0.0000910500000000, 0.0012045100000000 \] - \[ 0.0089450600000000, 0.0072245600000000, 0.0113440800000000 \] - \[ -0.0062808200000000, -0.0024336500000000, -0.0023498600000000 \] - \[ 0.0041859700000000, 0.0008588600000000, -0.0038845400000000 \] - \[ -0.0028957700000000, -0.0000917900000000, 0.0017855600000000 \] - \[ 0.0107699000000000, 0.0057195300000000, 0.0045763400000000 \] - \[ -0.0061350400000000, -0.0019977100000000, 0.0012283300000000 \] - \[ 0.0040962000000000, 0.0009573300000000, -0.0013745300000000 \] - \[ -0.0024814200000000, -0.0001455600000000, -0.0001876500000000 \] - \[ 0.0255770900000000, 0.0123929800000000, -0.0055475700000000 \] - \[ -0.0075446000000000, 0.0025816700000000, -0.0003788200000000 \] - \[ 0.0013033400000000, -0.0005877200000000, -0.0022954600000000 \] - \[ -0.0021410900000000, 0.0002655100000000, 0.0004198700000000 \] - \[ -0.0020663700000000, 0.0004595500000000, 0.0013265100000000 \] - \[ 0.0006956200000000, -0.0019985000000000, -0.0031819200000000 \] - \[ -0.0045187800000000, 0.0020846800000000, -0.0015636200000000 \] - \[ 0.0002827600000000, -0.0030203900000000, 0.0057628300000000 \] - atom: 1 displacement: \[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 \] forces: - \[ 0.1296864400000000, 0.0279602000000000, 0.0432800900000000 \] - \[ -0.0062054800000000, -0.0002515100000000, -0.0002970800000000 \] - \[ 0.0025236800000000, 0.0002684000000000, -0.0000620000000000 \] - \[ -0.0027265700000000, -0.0000338300000000, -0.0013988100000000 \] - \[ 0.0070798700000000, -0.0025070600000000, -0.0076269800000000 \] - \[ -0.0041193100000000, 0.0003707200000000, 0.0012802400000000 \] - \[ 0.0070516000000000, -0.0008035600000000, 0.0027243800000000 \] - \[ -0.0041207500000000, -0.0003484100000000, 0.0002499500000000 \] - \[ -0.0020208900000000, -0.0020909200000000, -0.0016920300000000 \] - \[ -0.0020008700000000, 0.0020107800000000, 0.0001411500000000 \] - \[ -0.0002275600000000, -0.0002080500000000, 0.0000752600000000 \] - \[ -0.0002204300000000, 0.0002664100000000, -0.0002839000000000 \] - \[ -0.0004564700000000, -0.0021384600000000, 0.0019591500000000 \] - \[ -0.0016347900000000, -0.0000017300000000, -0.0008981200000000 \] - \[ 0.0000483600000000, 0.0003775400000000, -0.0012415300000000 \] - \[ -0.0005974300000000, -0.0000183500000000, 0.0006251700000000 \] - \[ -0.0026721000000000, 0.0029380600000000, 0.0057822100000000 \] - \[ -0.0152108400000000, -0.0046584000000000, -0.0086743800000000 \] - \[ -0.0062092000000000, 0.0030529900000000, -0.0096662900000000 \] - \[ -0.0007046300000000, -0.0004707600000000, 0.0014506000000000 \] - \[ -0.0190393500000000, -0.0004110000000000, -0.0030688700000000 \] - \[ -0.0193005000000000, 0.0012772000000000, 0.0074637100000000 \] - \[ -0.0000731500000000, -0.0000382500000000, -0.0003366200000000 \] - \[ -0.0000607500000000, 0.0000440900000000, -0.0007368900000000 \] - \[ 0.0032142100000000, -0.0003102700000000, -0.0010745600000000 \] - \[ -0.0024183300000000, -0.0001544300000000, 0.0005163700000000 \] - \[ 0.0032152500000000, -0.0001779400000000, 0.0000126400000000 \] - \[ -0.0024167100000000, 0.0002390500000000, -0.0001706900000000 \] - \[ 0.0086996400000000, -0.0010503600000000, -0.0010251600000000 \] - \[ -0.0034941000000000, 0.0003099600000000, 0.0001415900000000 \] - \[ 0.0021204200000000, -0.0000988600000000, 0.0000937400000000 \] - \[ -0.0017589200000000, 0.0001267500000000, -0.0004810300000000 \] - \[ -0.0003865600000000, 0.0081958600000000, -0.0010947600000000 \] - \[ -0.0016262200000000, -0.0009825500000000, 0.0005420500000000 \] - \[ 0.0012209100000000, 0.0000115800000000, 0.0003595700000000 \] - \[ -0.0010757600000000, -0.0005843900000000, -0.0015176600000000 \] - \[ -0.0065562500000000, 0.0001246300000000, 0.0031062900000000 \] - \[ -0.0044234100000000, 0.0082175100000000, -0.0077429500000000 \] - \[ -0.0008613800000000, -0.0005288200000000, -0.0008775000000000 \] - \[ -0.0007098800000000, -0.0006095700000000, 0.0048576800000000 \] - \[ 0.0007389700000000, -0.0129550500000000, 0.0002941300000000 \] - \[ -0.0027974800000000, 0.0008022700000000, 0.0008327900000000 \] - \[ 0.0013547800000000, -0.0002900900000000, -0.0006958900000000 \] - \[ -0.0013167100000000, 0.0002918400000000, 0.0002027300000000 \] - \[ 0.0043186100000000, 0.0004045100000000, 0.0057794100000000 \] - \[ -0.0027405400000000, 0.0005150800000000, -0.0013561700000000 \] - \[ 0.0045346500000000, -0.0055764800000000, -0.0058815400000000 \] - \[ -0.0028279600000000, 0.0006593400000000, 0.0003710100000000 \] - \[ -0.0055234600000000, -0.0014010800000000, -0.0016155900000000 \] - \[ 0.0047396800000000, -0.0008783400000000, 0.0040211900000000 \] - \[ -0.0228892300000000, 0.0033069600000000, -0.0084754800000000 \] - \[ 0.0080364600000000, 0.0014649100000000, -0.0037365400000000 \] - \[ -0.0271668800000000, -0.0026804200000000, -0.0052166000000000 \] - \[ 0.0083797800000000, -0.0027352500000000, -0.0040750600000000 \] - \[ -0.0018721100000000, 0.0009922500000000, -0.0004831500000000 \] - \[ 0.0040606700000000, 0.0007019600000000, 0.0018017700000000 \] - \[ -0.0031949000000000, -0.0008057900000000, 0.0003128200000000 \] - \[ 0.0043347700000000, 0.0017628700000000, -0.0003988400000000 \] - \[ -0.0017416900000000, -0.0009331100000000, -0.0002460800000000 \] - \[ 0.0017765200000000, 0.0000210900000000, 0.0005933900000000 \] - \[ -0.0028109100000000, 0.0010998600000000, -0.0013253300000000 \] - \[ 0.0025361200000000, -0.0000426900000000, 0.0009604800000000 \] - \[ -0.0038153300000000, 0.0004002900000000, 0.0010104200000000 \] - \[ 0.0035411500000000, -0.0000896400000000, -0.0012025900000000 \] - \[ -0.0091517300000000, -0.0070334200000000, -0.0111666500000000 \] - \[ 0.0064096500000000, 0.0024078500000000, 0.0023522900000000 \] - \[ -0.0041002200000000, -0.0008667300000000, 0.0039130000000000 \] - \[ 0.0030373800000000, 0.0000922900000000, -0.0017578800000000 \] - \[ -0.0107907200000000, -0.0058701000000000, -0.0046796700000000 \] - \[ 0.0060252900000000, 0.0020288500000000, -0.0012212500000000 \] - \[ -0.0042175800000000, -0.0009671400000000, 0.0014176700000000 \] - \[ 0.0023660800000000, 0.0001472600000000, 0.0001988400000000 \] - \[ -0.0246410200000000, -0.0114641300000000, 0.0049317400000000 \] - \[ 0.0076907700000000, -0.0026182200000000, 0.0003750500000000 \] - \[ -0.0011641700000000, 0.0005766200000000, 0.0023064300000000 \] - \[ 0.0022428600000000, -0.0002706200000000, -0.0004291000000000 \] - \[ 0.0019505000000000, -0.0004572900000000, -0.0013411400000000 \] - \[ -0.0008316500000000, 0.0019999600000000, 0.0031884900000000 \] - \[ 0.0044344300000000, -0.0020741800000000, 0.0015370600000000 \] - \[ -0.0004466400000000, 0.0030195100000000, -0.0057901700000000 \] - atom: 1 displacement: \[ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 \] forces: - \[ -0.0282570000000000, -0.0783813300000000, 0.0204278000000000 \] - \[ 0.0002344700000000, -0.0005686800000000, 0.0002132400000000 \] - \[ -0.0002950400000000, -0.0012448000000000, -0.0001060300000000 \] - \[ 0.0000127900000000, -0.0004664200000000, -0.0000428900000000 \] - \[ 0.0008327400000000, -0.0000705400000000, 0.0071035700000000 \] - \[ 0.0003679300000000, -0.0003871000000000, -0.0000697200000000 \] - \[ 0.0025347800000000, -0.0000674700000000, -0.0066362300000000 \] - \[ -0.0003491400000000, -0.0003839100000000, -0.0000628400000000 \] - \[ 0.0019923100000000, 0.0022022300000000, 0.0019055300000000 \] - \[ -0.0021246900000000, 0.0021997300000000, -0.0011424200000000 \] - \[ 0.0002446400000000, 0.0005684800000000, -0.0001209000000000 \] - \[ -0.0002297700000000, 0.0005695900000000, 0.0002670200000000 \] - \[ -0.0021161300000000, 0.0041912600000000, 0.0004761500000000 \] - \[ 0.0000131000000000, 0.0013616700000000, 0.0000066800000000 \] - \[ 0.0004015700000000, 0.0016252000000000, 0.0004929400000000 \] - \[ 0.0000034400000000, 0.0006415000000000, -0.0000734600000000 \] - \[ -0.0029236700000000, -0.0017855700000000, 0.0021018200000000 \] - \[ 0.0046859600000000, 0.0015445000000000, 0.0024446400000000 \] - \[ -0.0030499700000000, 0.0019173900000000, -0.0047482200000000 \] - \[ 0.0004917000000000, -0.0003529100000000, -0.0002370500000000 \] - \[ -0.0013226900000000, -0.0042027500000000, 0.0020916400000000 \] - \[ 0.0004256000000000, -0.0041976800000000, -0.0018719300000000 \] - \[ -0.0000676300000000, -0.0009471900000000, -0.0000934700000000 \] - \[ 0.0000176600000000, -0.0009501900000000, 0.0002174000000000 \] - \[ -0.0001620200000000, 0.0021038200000000, 0.0002336900000000 \] - \[ 0.0002622400000000, 0.0004857100000000, -0.0002976000000000 \] - \[ -0.0002940900000000, 0.0021070800000000, 0.0004440300000000 \] - \[ -0.0001312000000000, 0.0004811100000000, -0.0000385200000000 \] - \[ -0.0010277700000000, 0.0193365600000000, 0.0008107400000000 \] - \[ 0.0002893000000000, 0.0003317300000000, 0.0001605600000000 \] - \[ -0.0001202600000000, 0.0006422700000000, -0.0000605200000000 \] - \[ 0.0001046400000000, 0.0002905000000000, -0.0000855500000000 \] - \[ -0.0055712300000000, 0.0104156800000000, -0.0046585500000000 \] - \[ 0.0007394600000000, 0.0002498000000000, -0.0003168800000000 \] - \[ -0.0001612900000000, 0.0004654200000000, -0.0003141500000000 \] - \[ 0.0004380000000000, 0.0002759300000000, 0.0002620600000000 \] - \[ 0.0073006900000000, -0.0018136500000000, -0.0026229000000000 \] - \[ -0.0045013700000000, 0.0001206200000000, -0.0031348500000000 \] - \[ 0.0002337800000000, -0.0004316600000000, 0.0000946900000000 \] - \[ -0.0013262600000000, -0.0013683100000000, 0.0050095800000000 \] - \[ 0.0079801600000000, 0.0150106000000000, 0.0019096000000000 \] - \[ -0.0000169700000000, 0.0003026900000000, 0.0004707600000000 \] - \[ 0.0002516800000000, 0.0005382500000000, 0.0002308800000000 \] - \[ -0.0000699500000000, 0.0002990600000000, -0.0000930300000000 \] - \[ -0.0016810600000000, -0.0006535300000000, -0.0055653700000000 \] - \[ 0.0001887900000000, -0.0002614500000000, -0.0002642500000000 \] - \[ 0.0040318400000000, 0.0012035300000000, 0.0094623900000000 \] - \[ -0.0001294500000000, -0.0002176400000000, 0.0000363100000000 \] - \[ 0.0013582600000000, 0.0031468200000000, -0.0012194000000000 \] - \[ -0.0009236600000000, 0.0009491900000000, -0.0010937300000000 \] - \[ -0.0044822000000000, 0.0146046500000000, -0.0056926400000000 \] - \[ -0.0003591000000000, 0.0005015000000000, -0.0000500900000000 \] - \[ 0.0040759400000000, 0.0135312600000000, 0.0044302200000000 \] - \[ 0.0006428100000000, 0.0027415000000000, -0.0004304300000000 \] - \[ -0.0012036200000000, 0.0024142400000000, 0.0012061700000000 \] - \[ 0.0011527900000000, 0.0008792700000000, 0.0009752900000000 \] - \[ 0.0035375400000000, -0.0078920400000000, 0.0017371200000000 \] - \[ -0.0010258300000000, -0.0026503500000000, 0.0003870900000000 \] - \[ 0.0002441000000000, -0.0017136500000000, -0.0005148500000000 \] - \[ -0.0001937300000000, -0.0004281700000000, 0.0001919900000000 \] - \[ 0.0000557100000000, -0.0023637900000000, 0.0004048500000000 \] - \[ -0.0001722400000000, -0.0006297000000000, -0.0000729500000000 \] - \[ -0.0030157100000000, -0.0079078200000000, -0.0030928800000000 \] - \[ 0.0005003300000000, -0.0007846300000000, -0.0005258400000000 \] - \[ 0.0066780500000000, 0.0068219700000000, -0.0075750100000000 \] - \[ -0.0007197600000000, 0.0008616600000000, -0.0006746200000000 \] - \[ 0.0007048200000000, 0.0009250200000000, 0.0010041400000000 \] - \[ -0.0006095800000000, 0.0002260600000000, 0.0017735700000000 \] - \[ 0.0086324400000000, -0.0160597700000000, -0.0110286300000000 \] - \[ -0.0014415400000000, -0.0007953500000000, 0.0003050100000000 \] - \[ -0.0002444200000000, -0.0017136800000000, 0.0013538500000000 \] - \[ -0.0001156100000000, -0.0002841400000000, 0.0000141300000000 \] - \[ 0.0099958600000000, 0.0265687100000000, -0.0065132500000000 \] - \[ 0.0006221700000000, 0.0009396900000000, -0.0002832400000000 \] - \[ -0.0009151100000000, 0.0010155200000000, -0.0010681300000000 \] - \[ 0.0009223400000000, 0.0002608200000000, -0.0002979400000000 \] - \[ 0.0001555400000000, -0.0004787100000000, -0.0000541600000000 \] - \[ -0.0009760600000000, -0.0014795000000000, -0.0017249300000000 \] - \[ 0.0023342100000000, -0.0008224000000000, 0.0001293100000000 \] - \[ -0.0033653300000000, -0.0031132900000000, 0.0037835500000000 \] - atom: 1 displacement: \[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 \] forces: - \[ 0.0275985200000000, 0.0772756900000000, -0.0201501200000000 \] - \[ -0.0002591400000000, 0.0005486900000000, -0.0002759400000000 \] - \[ 0.0002602600000000, 0.0012209300000000, 0.0000318500000000 \] - \[ -0.0000436000000000, 0.0004454800000000, -0.0000255900000000 \] - \[ -0.0008192700000000, 0.0001230500000000, -0.0071742400000000 \] - \[ -0.0003280900000000, 0.0004045800000000, -0.0000026200000000 \] - \[ -0.0024885500000000, 0.0001209900000000, 0.0065501100000000 \] - \[ 0.0003862800000000, 0.0004087000000000, -0.0000106700000000 \] - \[ -0.0020099000000000, -0.0021867100000000, -0.0018266000000000 \] - \[ 0.0020841300000000, -0.0021952500000000, 0.0012222000000000 \] - \[ -0.0002722500000000, -0.0005495500000000, 0.0001861700000000 \] - \[ 0.0001956600000000, -0.0005507600000000, -0.0001996000000000 \] - \[ 0.0021846700000000, -0.0042245200000000, -0.0004277900000000 \] - \[ 0.0000085900000000, -0.0013784700000000, 0.0000607500000000 \] - \[ -0.0003633400000000, -0.0016411200000000, -0.0004032000000000 \] - \[ 0.0000283500000000, -0.0006564200000000, 0.0001470300000000 \] - \[ 0.0029614800000000, 0.0018179200000000, -0.0020367100000000 \] - \[ -0.0045948600000000, -0.0015194100000000, -0.0023365900000000 \] - \[ 0.0030332400000000, -0.0018880000000000, 0.0047534900000000 \] - \[ -0.0004588900000000, 0.0003715800000000, 0.0003043100000000 \] - \[ 0.0012160200000000, 0.0041750600000000, -0.0020134600000000 \] - \[ -0.0003781100000000, 0.0041800200000000, 0.0019196300000000 \] - \[ 0.0000343700000000, 0.0009237500000000, 0.0001588400000000 \] - \[ -0.0000522800000000, 0.0009291300000000, -0.0001457000000000 \] - \[ 0.0001827200000000, -0.0021195200000000, -0.0003186400000000 \] - \[ -0.0002249300000000, -0.0005004500000000, 0.0002229700000000 \] - \[ 0.0003145000000000, -0.0021192800000000, -0.0004991900000000 \] - \[ 0.0001665700000000, -0.0005003100000000, -0.0000273400000000 \] - \[ 0.0009846100000000, -0.0190078700000000, -0.0008732200000000 \] - \[ -0.0003138200000000, -0.0003161600000000, -0.0002271800000000 \] - \[ 0.0000829200000000, -0.0006228900000000, -0.0000194600000000 \] - \[ -0.0001350900000000, -0.0002740700000000, 0.0000111300000000 \] - \[ 0.0058214100000000, -0.0104849100000000, 0.0046207700000000 \] - \[ -0.0005831200000000, -0.0002441500000000, 0.0001961500000000 \] - \[ 0.0003166500000000, -0.0004608200000000, 0.0001861900000000 \] - \[ -0.0002782900000000, -0.0002707100000000, -0.0003872500000000 \] - \[ -0.0073713300000000, 0.0017926100000000, 0.0024750700000000 \] - \[ 0.0043387500000000, -0.0001598900000000, 0.0030121800000000 \] - \[ -0.0003901600000000, 0.0004267300000000, -0.0002202400000000 \] - \[ 0.0011669500000000, 0.0013599200000000, -0.0051091900000000 \] - \[ -0.0079678600000000, -0.0151366100000000, -0.0018168900000000 \] - \[ 0.0001792300000000, -0.0002959500000000, -0.0003446900000000 \] - \[ -0.0000930900000000, -0.0005326500000000, -0.0001112000000000 \] - \[ 0.0002293500000000, -0.0002955500000000, 0.0002132600000000 \] - \[ 0.0015006600000000, 0.0006406800000000, 0.0056657900000000 \] - \[ -0.0003384200000000, 0.0002564000000000, 0.0003861900000000 \] - \[ -0.0041858100000000, -0.0012457500000000, -0.0093082400000000 \] - \[ -0.0000277200000000, 0.0002144200000000, 0.0000867300000000 \] - \[ -0.0013590200000000, -0.0031435700000000, 0.0012088200000000 \] - \[ 0.0009157900000000, -0.0009314500000000, 0.0010584200000000 \] - \[ 0.0045683200000000, -0.0145311200000000, 0.0057830300000000 \] - \[ 0.0003438900000000, -0.0005137200000000, 0.0000585000000000 \] - \[ -0.0041863500000000, -0.0134679700000000, -0.0045282400000000 \] - \[ -0.0006449400000000, -0.0027328500000000, 0.0004152100000000 \] - \[ 0.0011995900000000, -0.0024050900000000, -0.0011760400000000 \] - \[ -0.0011250300000000, -0.0008661800000000, -0.0009588000000000 \] - \[ -0.0034496300000000, 0.0079157600000000, -0.0017056900000000 \] - \[ 0.0009766100000000, 0.0026440500000000, -0.0003919500000000 \] - \[ -0.0002540200000000, 0.0017196000000000, 0.0004901100000000 \] - \[ 0.0002226100000000, 0.0004243000000000, -0.0002004600000000 \] - \[ -0.0000547000000000, 0.0023780800000000, -0.0003325300000000 \] - \[ 0.0001630400000000, 0.0006167800000000, 0.0000456900000000 \] - \[ 0.0029706600000000, 0.0079316300000000, 0.0030145200000000 \] - \[ -0.0004857600000000, 0.0007910500000000, 0.0005334000000000 \] - \[ -0.0067657000000000, -0.0065299000000000, 0.0077688000000000 \] - \[ 0.0008406100000000, -0.0008457400000000, 0.0006871400000000 \] - \[ -0.0005865100000000, -0.0009260800000000, -0.0010155200000000 \] - \[ 0.0007331100000000, -0.0002197500000000, -0.0017402600000000 \] - \[ -0.0087869200000000, 0.0159496500000000, 0.0110747800000000 \] - \[ 0.0012992800000000, 0.0007873500000000, -0.0002933500000000 \] - \[ 0.0001165200000000, 0.0016950000000000, -0.0013311700000000 \] - \[ -0.0000041800000000, 0.0002782600000000, -0.0000100400000000 \] - \[ -0.0090330700000000, -0.0258870500000000, 0.0059729200000000 \] - \[ -0.0005184400000000, -0.0009226500000000, 0.0002711600000000 \] - \[ 0.0010460300000000, -0.0010197000000000, 0.0010712100000000 \] - \[ -0.0008132600000000, -0.0002593600000000, 0.0003028200000000 \] - \[ -0.0002958500000000, 0.0004711600000000, 0.0000483900000000 \] - \[ 0.0008696100000000, 0.0014516700000000, 0.0017237100000000 \] - \[ -0.0024714700000000, 0.0007956800000000, -0.0001558100000000 \] - \[ 0.0032712200000000, 0.0030936000000000, -0.0038080500000000 \] - atom: 1 displacement: \[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 \] forces: - \[ -0.0434440200000000, 0.0205582800000000, -0.1121583300000000 \] - \[ 0.0002466100000000, 0.0002459000000000, -0.0016840600000000 \] - \[ 0.0000010800000000, -0.0000663300000000, 0.0048075600000000 \] - \[ 0.0013482600000000, -0.0000074900000000, 0.0020202100000000 \] - \[ 0.0027923900000000, 0.0065553300000000, 0.0142806600000000 \] - \[ 0.0002999000000000, 0.0000254100000000, -0.0001360200000000 \] - \[ -0.0076357400000000, -0.0071905200000000, 0.0144303300000000 \] - \[ 0.0013469900000000, 0.0000324000000000, -0.0001447400000000 \] - \[ 0.0000856800000000, -0.0011785800000000, -0.0041356200000000 \] - \[ -0.0017519800000000, 0.0018693000000000, -0.0041505200000000 \] - \[ -0.0003303900000000, 0.0002343800000000, 0.0021088700000000 \] - \[ 0.0000218000000000, -0.0001552700000000, 0.0021058200000000 \] - \[ -0.0019113800000000, -0.0004525700000000, 0.0013442300000000 \] - \[ 0.0009609500000000, 0.0000290300000000, -0.0001211400000000 \] - \[ 0.0012936500000000, -0.0004491200000000, 0.0005238700000000 \] - \[ -0.0005733700000000, 0.0001102800000000, 0.0001633700000000 \] - \[ -0.0057296900000000, 0.0020610500000000, 0.0031027000000000 \] - \[ 0.0086976900000000, 0.0023936700000000, 0.0051974200000000 \] - \[ 0.0097437800000000, -0.0047742500000000, 0.0146871400000000 \] - \[ -0.0013937000000000, -0.0002710000000000, 0.0001006200000000 \] - \[ 0.0073362200000000, 0.0019025300000000, -0.0068544700000000 \] - \[ -0.0031171300000000, -0.0020542200000000, -0.0068271100000000 \] - \[ -0.0007746800000000, -0.0001809100000000, 0.0035143900000000 \] - \[ -0.0003928300000000, 0.0001292900000000, 0.0035094000000000 \] - \[ 0.0000640500000000, 0.0004706400000000, 0.0003270900000000 \] - \[ -0.0001214500000000, -0.0000045600000000, 0.0000497100000000 \] - \[ -0.0010322900000000, 0.0002757800000000, 0.0003091600000000 \] - \[ 0.0005750000000000, -0.0002605800000000, 0.0000444000000000 \] - \[ 0.0009734100000000, -0.0008947600000000, -0.0065132300000000 \] - \[ -0.0001931100000000, -0.0001953700000000, -0.0013419700000000 \] - \[ -0.0001555700000000, 0.0000201600000000, 0.0028982200000000 \] - \[ 0.0004275300000000, 0.0000481500000000, 0.0011363000000000 \] - \[ 0.0021743700000000, -0.0071140000000000, -0.0053762600000000 \] - \[ -0.0005678500000000, 0.0000578400000000, -0.0014610300000000 \] - \[ -0.0000559400000000, 0.0004144300000000, 0.0034647300000000 \] - \[ 0.0010949700000000, 0.0002283800000000, 0.0017056600000000 \] - \[ -0.0045269900000000, 0.0009601100000000, 0.0009394200000000 \] - \[ 0.0062483100000000, -0.0062817100000000, 0.0026143700000000 \] - \[ 0.0012340100000000, 0.0007880300000000, 0.0005910200000000 \] - \[ -0.0021494100000000, 0.0002069000000000, 0.0046330000000000 \] - \[ 0.0012230600000000, 0.0045017300000000, -0.0055642800000000 \] - \[ 0.0007798600000000, -0.0002308400000000, -0.0020206400000000 \] - \[ -0.0012672400000000, -0.0007953900000000, 0.0038578400000000 \] - \[ 0.0006246500000000, -0.0005718900000000, 0.0019854600000000 \] - \[ -0.0008014800000000, -0.0022631200000000, 0.0056920600000000 \] - \[ 0.0005131900000000, -0.0003360100000000, 0.0007367400000000 \] - \[ 0.0042677800000000, 0.0125138300000000, 0.0128973400000000 \] - \[ -0.0000050800000000, 0.0000622600000000, -0.0001863200000000 \] - \[ 0.0039853700000000, 0.0000741900000000, -0.0083520600000000 \] - \[ -0.0016587800000000, 0.0008738500000000, -0.0035043100000000 \] - \[ 0.0123208700000000, -0.0035972900000000, 0.0319954200000000 \] - \[ 0.0001106800000000, -0.0001151400000000, 0.0014660500000000 \] - \[ 0.0044301300000000, 0.0030020200000000, 0.0169458300000000 \] - \[ 0.0011571900000000, 0.0001565100000000, 0.0050872100000000 \] - \[ 0.0037425100000000, -0.0006606400000000, -0.0074932900000000 \] - \[ -0.0044101200000000, -0.0012198400000000, -0.0038995400000000 \] - \[ -0.0007553500000000, 0.0012579100000000, 0.0032350500000000 \] - \[ 0.0013994100000000, 0.0010012000000000, 0.0020463700000000 \] - \[ 0.0010433200000000, -0.0006200600000000, -0.0027644500000000 \] - \[ -0.0011322100000000, 0.0000877300000000, -0.0017909800000000 \] - \[ 0.0003244800000000, 0.0014177100000000, -0.0037280800000000 \] - \[ -0.0005829700000000, -0.0002005900000000, -0.0014594600000000 \] - \[ -0.0010165900000000, -0.0025807200000000, 0.0044329000000000 \] - \[ 0.0006248000000000, -0.0000973400000000, 0.0009189400000000 \] - \[ 0.0104060800000000, -0.0050291100000000, 0.0066213100000000 \] - \[ -0.0019423900000000, -0.0015272700000000, 0.0013028300000000 \] - \[ -0.0012929300000000, 0.0016075300000000, -0.0064596100000000 \] - \[ 0.0003382300000000, 0.0000630500000000, -0.0023564800000000 \] - \[ 0.0056668200000000, -0.0101532300000000, 0.0054753600000000 \] - \[ -0.0018211900000000, -0.0011138700000000, 0.0022504000000000 \] - \[ 0.0005617600000000, 0.0033070800000000, -0.0058788500000000 \] - \[ -0.0002501600000000, 0.0002740700000000, -0.0014094800000000 \] - \[ -0.0048865200000000, -0.0089340000000000, 0.0169003800000000 \] - \[ -0.0022360800000000, 0.0006496900000000, 0.0030503300000000 \] - \[ -0.0010128900000000, -0.0010765900000000, -0.0073436000000000 \] - \[ 0.0010209300000000, -0.0001342700000000, -0.0016079500000000 \] - \[ 0.0010490900000000, -0.0003990200000000, -0.0027030800000000 \] - \[ -0.0022801000000000, -0.0026413000000000, -0.0044139400000000 \] - \[ -0.0036084600000000, 0.0019502800000000, 0.0020840200000000 \] - \[ 0.0042612200000000, 0.0034109000000000, 0.0042494000000000 \] - atom: 1 displacement: \[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 \] forces: - \[ 0.0423989900000000, -0.0200343100000000, 0.1100887400000000 \] - \[ -0.0002687700000000, -0.0002532000000000, 0.0016051500000000 \] - \[ -0.0000328700000000, 0.0000624400000000, -0.0048721300000000 \] - \[ -0.0013644200000000, 0.0000024600000000, -0.0020872600000000 \] - \[ -0.0028124800000000, -0.0066223300000000, -0.0144909900000000 \] - \[ -0.0002687000000000, -0.0000150700000000, 0.0000599000000000 \] - \[ 0.0075550400000000, 0.0070966000000000, -0.0143408600000000 \] - \[ -0.0013028300000000, -0.0000225400000000, 0.0000508600000000 \] - \[ -0.0001104100000000, 0.0011916700000000, 0.0042146000000000 \] - \[ 0.0017250100000000, -0.0018544000000000, 0.0042008800000000 \] - \[ 0.0003064200000000, -0.0002224800000000, -0.0020202600000000 \] - \[ -0.0000528400000000, 0.0001627000000000, -0.0020249100000000 \] - \[ 0.0019254500000000, 0.0004451800000000, -0.0012494300000000 \] - \[ -0.0009206500000000, -0.0000394200000000, 0.0002189500000000 \] - \[ -0.0012606900000000, 0.0004357500000000, -0.0004534300000000 \] - \[ 0.0005964100000000, -0.0001181100000000, -0.0000894100000000 \] - \[ 0.0057741200000000, -0.0020686800000000, -0.0030095800000000 \] - \[ -0.0086496100000000, -0.0023770300000000, -0.0051230100000000 \] - \[ -0.0096314700000000, 0.0047383500000000, -0.0144448200000000 \] - \[ 0.0014108000000000, 0.0002797800000000, -0.0000303900000000 \] - \[ -0.0073849100000000, -0.0018981000000000, 0.0068551700000000 \] - \[ 0.0031735800000000, 0.0020382300000000, 0.0068817100000000 \] - \[ 0.0007549900000000, 0.0001736900000000, -0.0034168100000000 \] - \[ 0.0003585600000000, -0.0001328900000000, -0.0034219500000000 \] - \[ -0.0000399100000000, -0.0004776300000000, -0.0003774100000000 \] - \[ 0.0001474700000000, -0.0000053900000000, -0.0001228000000000 \] - \[ 0.0010527400000000, -0.0002831100000000, -0.0003978300000000 \] - \[ -0.0005407100000000, 0.0002514500000000, -0.0001266000000000 \] - \[ -0.0010128900000000, 0.0007966000000000, 0.0064141200000000 \] - \[ 0.0001657700000000, 0.0002024300000000, 0.0012590800000000 \] - \[ 0.0001220000000000, -0.0000060900000000, -0.0029694900000000 \] - \[ -0.0004514500000000, -0.0000409500000000, -0.0012120100000000 \] - \[ -0.0020404500000000, 0.0071061800000000, 0.0051492600000000 \] - \[ 0.0007325500000000, -0.0000555600000000, 0.0013106500000000 \] - \[ 0.0002237300000000, -0.0004192200000000, -0.0035892600000000 \] - \[ -0.0009353900000000, -0.0002258300000000, -0.0018427800000000 \] - \[ 0.0043284400000000, -0.0009517400000000, -0.0010753400000000 \] - \[ -0.0064298600000000, 0.0063083900000000, -0.0027247100000000 \] - \[ -0.0013837100000000, -0.0007791300000000, -0.0007349000000000 \] - \[ 0.0019807700000000, -0.0001964400000000, -0.0047857400000000 \] - \[ -0.0009997400000000, -0.0044210400000000, 0.0057313000000000 \] - \[ -0.0006154300000000, 0.0002311600000000, 0.0021558800000000 \] - \[ 0.0014187100000000, 0.0007883300000000, -0.0037029900000000 \] - \[ -0.0004545600000000, 0.0005662200000000, -0.0018356400000000 \] - \[ 0.0006577800000000, 0.0022866500000000, -0.0055469500000000 \] - \[ -0.0006724000000000, 0.0003355200000000, -0.0005860500000000 \] - \[ -0.0043827300000000, -0.0123377700000000, -0.0126316900000000 \] - \[ -0.0001549300000000, -0.0000618700000000, 0.0003208300000000 \] - \[ -0.0040102400000000, -0.0000789600000000, 0.0083347800000000 \] - \[ 0.0016614600000000, -0.0008669600000000, 0.0034770500000000 \] - \[ -0.0108200100000000, 0.0029056700000000, -0.0301590600000000 \] - \[ -0.0001286000000000, 0.0001052900000000, -0.0014373100000000 \] - \[ -0.0052219800000000, -0.0032588100000000, -0.0171958300000000 \] - \[ -0.0011512100000000, -0.0001690200000000, -0.0050843700000000 \] - \[ -0.0037045900000000, 0.0006398000000000, 0.0074638000000000 \] - \[ 0.0043765600000000, 0.0012183400000000, 0.0038838900000000 \] - \[ 0.0007418700000000, -0.0012722600000000, -0.0032576700000000 \] - \[ -0.0014052400000000, -0.0009892600000000, -0.0020382200000000 \] - \[ -0.0010426000000000, 0.0006312900000000, 0.0027536500000000 \] - \[ 0.0011389400000000, -0.0000919100000000, 0.0017831800000000 \] - \[ -0.0003253700000000, -0.0014080900000000, 0.0037302700000000 \] - \[ 0.0005778100000000, 0.0001954100000000, 0.0014311000000000 \] - \[ 0.0010163000000000, 0.0025546900000000, -0.0043717800000000 \] - \[ -0.0006207200000000, 0.0001009800000000, -0.0009017000000000 \] - \[ -0.0104640900000000, 0.0052736600000000, -0.0062392000000000 \] - \[ 0.0020519800000000, 0.0015261800000000, -0.0012622500000000 \] - \[ 0.0014143900000000, -0.0016276100000000, 0.0064543700000000 \] - \[ -0.0002143500000000, -0.0000643600000000, 0.0023617200000000 \] - \[ -0.0057261300000000, 0.0100347000000000, -0.0055775800000000 \] - \[ 0.0016825100000000, 0.0011182700000000, -0.0022323900000000 \] - \[ -0.0006828400000000, -0.0032751300000000, 0.0058802900000000 \] - \[ 0.0001303700000000, -0.0002739400000000, 0.0014258000000000 \] - \[ 0.0054091600000000, 0.0092592200000000, -0.0169932700000000 \] - \[ 0.0023446400000000, -0.0006409200000000, -0.0030761800000000 \] - \[ 0.0011325200000000, 0.0010526800000000, 0.0072902300000000 \] - \[ -0.0009093100000000, 0.0001303800000000, 0.0016008100000000 \] - \[ -0.0011792100000000, 0.0004013500000000, 0.0026617300000000 \] - \[ 0.0021823300000000, 0.0026400600000000, 0.0043799800000000 \] - \[ 0.0034726800000000, -0.0019418900000000, -0.0020777600000000 \] - \[ -0.0043615200000000, -0.0034082900000000, -0.0041877300000000 \] - atom: 33 displacement: \[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 \] forces: - \[ 0.0004376800000000, -0.0057052700000000, 0.0020763600000000 \] - \[ 0.0016925100000000, 0.0006514600000000, -0.0006889200000000 \] - \[ -0.0011595700000000, -0.0002539600000000, -0.0001754300000000 \] - \[ 0.0011400200000000, 0.0003467100000000, 0.0009819000000000 \] - \[ 0.0006641000000000, -0.0012448800000000, 0.0020374900000000 \] - \[ 0.0007908200000000, 0.0003291500000000, -0.0013507900000000 \] - \[ 0.0043617900000000, -0.0043831400000000, -0.0063572500000000 \] - \[ 0.0065301300000000, 0.0074143600000000, 0.0044247800000000 \] - \[ -0.0006708900000000, -0.0079780600000000, -0.0010763700000000 \] - \[ 0.0028677500000000, 0.0001074800000000, -0.0006628200000000 \] - \[ -0.0012941100000000, -0.0001578400000000, 0.0013826300000000 \] - \[ 0.0013810500000000, 0.0001628900000000, -0.0005040800000000 \] - \[ -0.0044040000000000, 0.0015820100000000, -0.0006847200000000 \] - \[ 0.0026803400000000, -0.0002829100000000, 0.0006271400000000 \] - \[ -0.0046661000000000, -0.0041274000000000, 0.0043441100000000 \] - \[ 0.0027751600000000, 0.0000371100000000, 0.0001146900000000 \] - \[ -0.0044040000000000, -0.0015820100000000, -0.0006847200000000 \] - \[ 0.0026803400000000, 0.0002829100000000, 0.0006271400000000 \] - \[ -0.0046661000000000, 0.0041274000000000, 0.0043441100000000 \] - \[ 0.0027751600000000, -0.0000371100000000, 0.0001146900000000 \] - \[ -0.0006708900000000, 0.0079780600000000, -0.0010763700000000 \] - \[ 0.0028677500000000, -0.0001074800000000, -0.0006628200000000 \] - \[ -0.0012941100000000, 0.0001578400000000, 0.0013826300000000 \] - \[ 0.0013810500000000, -0.0001628900000000, -0.0005040800000000 \] - \[ 0.0006641000000000, 0.0012448800000000, 0.0020374900000000 \] - \[ 0.0007908200000000, -0.0003291500000000, -0.0013507900000000 \] - \[ 0.0043617900000000, 0.0043831400000000, -0.0063572500000000 \] - \[ 0.0065301300000000, -0.0074143600000000, 0.0044247800000000 \] - \[ 0.0004376800000000, 0.0057052700000000, 0.0020763600000000 \] - \[ 0.0016925100000000, -0.0006514600000000, -0.0006889200000000 \] - \[ -0.0011595700000000, 0.0002539600000000, -0.0001754300000000 \] - \[ 0.0011400200000000, -0.0003467100000000, 0.0009819000000000 \] - \[ -0.0858078800000000, 0.0000000000000000, -0.0270537700000000 \] - \[ 0.0031145500000000, 0.0000000000000000, -0.0001085600000000 \] - \[ -0.0011512000000000, 0.0000000000000000, 0.0000586500000000 \] - \[ 0.0013098700000000, 0.0000000000000000, 0.0008767600000000 \] - \[ -0.0011310400000000, 0.0000000000000000, -0.0013620500000000 \] - \[ 0.0014087900000000, 0.0000000000000000, 0.0007539500000000 \] - \[ -0.0011330700000000, 0.0000000000000000, 0.0009449800000000 \] - \[ 0.0014071600000000, 0.0000000000000000, -0.0010464400000000 \] - \[ 0.0088573300000000, 0.0000000000000000, 0.0048379100000000 \] - \[ 0.0089472700000000, 0.0000000000000000, -0.0087129400000000 \] - \[ 0.0000799600000000, 0.0000000000000000, -0.0005327600000000 \] - \[ 0.0000734100000000, 0.0000000000000000, 0.0015851400000000 \] - \[ -0.0009661300000000, 0.0000000000000000, 0.0000154100000000 \] - \[ 0.0008006500000000, 0.0000000000000000, 0.0003528400000000 \] - \[ 0.0000689400000000, 0.0000000000000000, -0.0024985700000000 \] - \[ 0.0021597700000000, 0.0000000000000000, 0.0003175300000000 \] - \[ 0.0023149500000000, 0.0006764700000000, -0.0010629200000000 \] - \[ -0.0021251500000000, -0.0000688800000000, -0.0004249400000000 \] - \[ 0.0159334800000000, -0.0027138900000000, 0.0013153700000000 \] - \[ -0.0052804500000000, -0.0005118000000000, 0.0015310700000000 \] - \[ -0.0038197300000000, 0.0028728700000000, -0.0019649100000000 \] - \[ -0.0001546900000000, -0.0033120800000000, 0.0047984600000000 \] - \[ -0.0021016900000000, 0.0004763000000000, 0.0024119800000000 \] - \[ 0.0008125500000000, -0.0012655600000000, -0.0038430800000000 \] - \[ -0.0038197300000000, -0.0028728700000000, -0.0019649100000000 \] - \[ -0.0001546900000000, 0.0033120800000000, 0.0047984600000000 \] - \[ -0.0021016900000000, -0.0004763000000000, 0.0024119800000000 \] - \[ 0.0008125500000000, 0.0012655600000000, -0.0038430800000000 \] - \[ 0.0023149500000000, -0.0006764700000000, -0.0010629200000000 \] - \[ -0.0021251500000000, 0.0000688800000000, -0.0004249400000000 \] - \[ 0.0159334800000000, 0.0027138900000000, 0.0013153700000000 \] - \[ -0.0052804500000000, 0.0005118000000000, 0.0015310700000000 \] - \[ -0.0027438600000000, 0.0000000000000000, 0.0005786700000000 \] - \[ -0.0015253100000000, 0.0000000000000000, -0.0003314200000000 \] - \[ -0.0000598000000000, 0.0000000000000000, -0.0009600000000000 \] - \[ 0.0000627900000000, 0.0000000000000000, -0.0000067000000000 \] - \[ 0.0159073400000000, 0.0000000000000000, 0.0093837200000000 \] - \[ -0.0051271200000000, 0.0000000000000000, 0.0018061800000000 \] - \[ 0.0050267100000000, 0.0000000000000000, 0.0032897100000000 \] - \[ -0.0034563500000000, 0.0000000000000000, -0.0019653900000000 \] - \[ 0.0066903600000000, 0.0000000000000000, 0.0003284300000000 \] - \[ -0.0028889600000000, 0.0000000000000000, 0.0006128400000000 \] - \[ 0.0033825500000000, 0.0000000000000000, 0.0003221600000000 \] - \[ -0.0025717400000000, 0.0000000000000000, -0.0006873200000000 \] - \[ 0.0015571900000000, 0.0000000000000000, 0.0000886800000000 \] - \[ -0.0019492100000000, 0.0000000000000000, -0.0014225500000000 \] - \[ 0.0228158700000000, 0.0000000000000000, 0.0030927500000000 \] - \[ -0.0105707300000000, 0.0000000000000000, 0.0029426800000000 \] - atom: 33 displacement: \[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 \] forces: - \[ -0.0004357300000000, 0.0057010600000000, -0.0021376700000000 \] - \[ -0.0017255300000000, -0.0006557400000000, 0.0006114300000000 \] - \[ 0.0011307300000000, 0.0002374300000000, 0.0001051300000000 \] - \[ -0.0011724600000000, -0.0003565600000000, -0.0010471100000000 \] - \[ -0.0006070000000000, 0.0012353900000000, -0.0020910600000000 \] - \[ -0.0007620200000000, -0.0003075000000000, 0.0012689200000000 \] - \[ -0.0043242400000000, 0.0044449400000000, 0.0063242400000000 \] - \[ -0.0064095300000000, -0.0072712300000000, -0.0044314600000000 \] - \[ 0.0005679200000000, 0.0079554100000000, 0.0011454700000000 \] - \[ -0.0028746700000000, -0.0001022300000000, 0.0007308000000000 \] - \[ 0.0012467700000000, 0.0001734300000000, -0.0013047000000000 \] - \[ -0.0014024300000000, -0.0001491500000000, 0.0005742800000000 \] - \[ 0.0044095800000000, -0.0015855500000000, 0.0007736500000000 \] - \[ -0.0026338900000000, 0.0002573400000000, -0.0005612200000000 \] - \[ 0.0046098500000000, 0.0041040800000000, -0.0043066400000000 \] - \[ -0.0027224400000000, -0.0000522700000000, -0.0000371300000000 \] - \[ 0.0044095800000000, 0.0015855500000000, 0.0007736500000000 \] - \[ -0.0026338900000000, -0.0002573400000000, -0.0005612200000000 \] - \[ 0.0046098500000000, -0.0041040800000000, -0.0043066400000000 \] - \[ -0.0027224400000000, 0.0000522700000000, -0.0000371300000000 \] - \[ 0.0005679200000000, -0.0079554100000000, 0.0011454700000000 \] - \[ -0.0028746700000000, 0.0001022300000000, 0.0007308000000000 \] - \[ 0.0012467700000000, -0.0001734300000000, -0.0013047000000000 \] - \[ -0.0014024300000000, 0.0001491500000000, 0.0005742800000000 \] - \[ -0.0006070000000000, -0.0012353900000000, -0.0020910600000000 \] - \[ -0.0007620200000000, 0.0003075000000000, 0.0012689200000000 \] - \[ -0.0043242400000000, -0.0044449400000000, 0.0063242400000000 \] - \[ -0.0064095300000000, 0.0072712300000000, -0.0044314600000000 \] - \[ -0.0004357300000000, -0.0057010600000000, -0.0021376700000000 \] - \[ -0.0017255300000000, 0.0006557400000000, 0.0006114300000000 \] - \[ 0.0011307300000000, -0.0002374300000000, 0.0001051300000000 \] - \[ -0.0011724600000000, 0.0003565600000000, -0.0010471100000000 \] - \[ 0.0837668000000000, 0.0000000000000000, 0.0263637200000000 \] - \[ -0.0029388100000000, 0.0000000000000000, -0.0000148900000000 \] - \[ 0.0013004500000000, 0.0000000000000000, -0.0001833000000000 \] - \[ -0.0011427000000000, 0.0000000000000000, -0.0009954300000000 \] - \[ 0.0009618400000000, 0.0000000000000000, 0.0012358600000000 \] - \[ -0.0015528600000000, 0.0000000000000000, -0.0008792400000000 \] - \[ 0.0009574100000000, 0.0000000000000000, -0.0010670000000000 \] - \[ -0.0015520300000000, 0.0000000000000000, 0.0009151900000000 \] - \[ -0.0087612600000000, 0.0000000000000000, -0.0047926800000000 \] - \[ -0.0086702300000000, 0.0000000000000000, 0.0086927200000000 \] - \[ 0.0000846800000000, 0.0000000000000000, 0.0006515100000000 \] - \[ 0.0000761600000000, 0.0000000000000000, -0.0014448500000000 \] - \[ 0.0008081700000000, 0.0000000000000000, 0.0001131300000000 \] - \[ -0.0009549900000000, 0.0000000000000000, -0.0002311500000000 \] - \[ -0.0002146700000000, 0.0000000000000000, 0.0025615900000000 \] - \[ -0.0023078600000000, 0.0000000000000000, -0.0001939300000000 \] - \[ -0.0023095100000000, -0.0006848200000000, 0.0010729600000000 \] - \[ 0.0021156500000000, 0.0000748500000000, 0.0004077000000000 \] - \[ -0.0158615800000000, 0.0027140900000000, -0.0013027500000000 \] - \[ 0.0052410900000000, 0.0004944700000000, -0.0015101300000000 \] - \[ 0.0038044900000000, -0.0028878200000000, 0.0019721800000000 \] - \[ 0.0001814800000000, 0.0032654300000000, -0.0047820400000000 \] - \[ 0.0020768300000000, -0.0004825700000000, -0.0024119300000000 \] - \[ -0.0007473000000000, 0.0012468900000000, 0.0038084600000000 \] - \[ 0.0038044900000000, 0.0028878200000000, 0.0019721800000000 \] - \[ 0.0001814800000000, -0.0032654300000000, -0.0047820400000000 \] - \[ 0.0020768300000000, 0.0004825700000000, -0.0024119300000000 \] - \[ -0.0007473000000000, -0.0012468900000000, 0.0038084600000000 \] - \[ -0.0023095100000000, 0.0006848200000000, 0.0010729600000000 \] - \[ 0.0021156500000000, -0.0000748500000000, 0.0004077000000000 \] - \[ -0.0158615800000000, -0.0027140900000000, -0.0013027500000000 \] - \[ 0.0052410900000000, -0.0004944700000000, -0.0015101300000000 \] - \[ 0.0028148800000000, 0.0000000000000000, -0.0005864100000000 \] - \[ 0.0016871100000000, 0.0000000000000000, 0.0003655100000000 \] - \[ 0.0001582000000000, 0.0000000000000000, 0.0009583100000000 \] - \[ 0.0000812900000000, 0.0000000000000000, 0.0000245600000000 \] - \[ -0.0159873400000000, 0.0000000000000000, -0.0096410000000000 \] - \[ 0.0049661800000000, 0.0000000000000000, -0.0017741900000000 \] - \[ -0.0051681500000000, 0.0000000000000000, -0.0032167900000000 \] - \[ 0.0033109600000000, 0.0000000000000000, 0.0019417400000000 \] - \[ -0.0065494500000000, 0.0000000000000000, -0.0003421200000000 \] - \[ 0.0029973700000000, 0.0000000000000000, -0.0006176600000000 \] - \[ -0.0032352500000000, 0.0000000000000000, -0.0002974500000000 \] - \[ 0.0026681800000000, 0.0000000000000000, 0.0006746300000000 \] - \[ -0.0016672500000000, 0.0000000000000000, -0.0001040100000000 \] - \[ 0.0018130500000000, 0.0000000000000000, 0.0014139000000000 \] - \[ -0.0210222300000000, 0.0000000000000000, -0.0023084000000000 \] - \[ 0.0104802300000000, 0.0000000000000000, -0.0029646100000000 \] - atom: 33 displacement: \[ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 \] forces: - \[ -0.0082627000000000, 0.0104823500000000, -0.0072121000000000 \] - \[ 0.0009620200000000, 0.0002428000000000, 0.0000186800000000 \] - \[ -0.0000274400000000, 0.0004604700000000, 0.0003932900000000 \] - \[ 0.0005705600000000, 0.0002734600000000, 0.0001931800000000 \] - \[ 0.0006388700000000, -0.0013915300000000, -0.0002294800000000 \] - \[ 0.0005430800000000, -0.0004354000000000, -0.0008205300000000 \] - \[ -0.0081975800000000, 0.0000989200000000, 0.0062822900000000 \] - \[ -0.0001190000000000, -0.0018412000000000, -0.0010083000000000 \] - \[ -0.0128300600000000, 0.0150100100000000, 0.0044480400000000 \] - \[ 0.0007837900000000, 0.0003036800000000, -0.0002031400000000 \] - \[ -0.0003081400000000, 0.0005386000000000, -0.0007504200000000 \] - \[ 0.0002784800000000, 0.0002950400000000, -0.0005300300000000 \] - \[ 0.0004042700000000, -0.0006141600000000, 0.0023256700000000 \] - \[ 0.0005274900000000, -0.0002519900000000, 0.0003735300000000 \] - \[ -0.0055043600000000, 0.0012766800000000, -0.0123549700000000 \] - \[ 0.0006578100000000, -0.0002112700000000, -0.0000286700000000 \] - \[ -0.0004149700000000, -0.0006804000000000, -0.0022247000000000 \] - \[ -0.0004998900000000, -0.0002667800000000, -0.0003027400000000 \] - \[ 0.0056014900000000, 0.0011706900000000, 0.0124916400000000 \] - \[ -0.0006459800000000, -0.0002212800000000, 0.0000971600000000 \] - \[ 0.0130134800000000, 0.0151344900000000, -0.0044743500000000 \] - \[ -0.0008286000000000, 0.0002950400000000, 0.0002633700000000 \] - \[ 0.0002816500000000, 0.0005316300000000, 0.0008346500000000 \] - \[ -0.0003051500000000, 0.0002974300000000, 0.0006073800000000 \] - \[ -0.0005791000000000, -0.0013358100000000, 0.0001786000000000 \] - \[ -0.0005180500000000, -0.0004223200000000, 0.0007484800000000 \] - \[ 0.0081424800000000, 0.0001822500000000, -0.0063094600000000 \] - \[ 0.0001158400000000, -0.0017657700000000, 0.0009051000000000 \] - \[ 0.0081132600000000, 0.0104182900000000, 0.0070057500000000 \] - \[ -0.0009873400000000, 0.0002513800000000, -0.0000947800000000 \] - \[ -0.0000028000000000, 0.0004660800000000, -0.0004417400000000 \] - \[ -0.0005946200000000, 0.0002725900000000, -0.0002647100000000 \] - \[ 0.0005277100000000, -0.1336013800000000, -0.0011851000000000 \] - \[ 0.0000797900000000, -0.0003313200000000, -0.0000696500000000 \] - \[ 0.0000840200000000, -0.0007157600000000, -0.0000578100000000 \] - \[ 0.0000860500000000, -0.0002805200000000, -0.0000672800000000 \] - \[ -0.0000796900000000, 0.0018713000000000, -0.0000785900000000 \] - \[ -0.0000889900000000, 0.0011974200000000, -0.0000736600000000 \] - \[ -0.0000772000000000, 0.0018724500000000, -0.0000590200000000 \] - \[ -0.0000942200000000, 0.0011939500000000, -0.0000572800000000 \] - \[ 0.0001368500000000, -0.0027033300000000, 0.0000732000000000 \] - \[ 0.0000365300000000, -0.0027023300000000, 0.0000985900000000 \] - \[ 0.0000819000000000, -0.0010424000000000, 0.0000767500000000 \] - \[ 0.0000877100000000, -0.0010442400000000, 0.0000692900000000 \] - \[ -0.0000857600000000, 0.0005836400000000, 0.0000600800000000 \] - \[ -0.0000845800000000, 0.0002989600000000, 0.0000667200000000 \] - \[ -0.0001066000000000, 0.0318949400000000, 0.0001220200000000 \] - \[ -0.0000818300000000, -0.0000886900000000, 0.0000701700000000 \] - \[ 0.0006452400000000, -0.0000845100000000, 0.0003642600000000 \] - \[ -0.0000759400000000, -0.0000269600000000, 0.0000620400000000 \] - \[ -0.0005063900000000, 0.0183325500000000, 0.0018838900000000 \] - \[ 0.0002690500000000, 0.0001399200000000, -0.0003598400000000 \] - \[ 0.0039403700000000, 0.0011966200000000, 0.0027327600000000 \] - \[ -0.0039375800000000, 0.0009862100000000, 0.0048064200000000 \] - \[ 0.0016453300000000, -0.0007187000000000, -0.0025312700000000 \] - \[ -0.0038258000000000, -0.0009272400000000, -0.0017781400000000 \] - \[ -0.0039150700000000, 0.0011335700000000, -0.0026896100000000 \] - \[ 0.0039397000000000, 0.0008989300000000, -0.0047738200000000 \] - \[ -0.0016257000000000, -0.0007053400000000, 0.0025046400000000 \] - \[ 0.0037948800000000, -0.0009431500000000, 0.0017823900000000 \] - \[ -0.0006461900000000, -0.0000960100000000, -0.0004053000000000 \] - \[ 0.0000784600000000, -0.0000288400000000, -0.0000665300000000 \] - \[ 0.0000289000000000, 0.0158212600000000, -0.0008619900000000 \] - \[ -0.0002451000000000, 0.0001117700000000, 0.0003526200000000 \] - \[ 0.0001118000000000, -0.0048831900000000, 0.0000072500000000 \] - \[ 0.0000297900000000, -0.0051688900000000, -0.0000053600000000 \] - \[ 0.0000589400000000, -0.0004294800000000, 0.0000028200000000 \] - \[ 0.0000640400000000, -0.0007987400000000, 0.0000099200000000 \] - \[ -0.0000764800000000, 0.0148606000000000, 0.0000180000000000 \] - \[ -0.0000544300000000, 0.0006531100000000, 0.0000034800000000 \] - \[ -0.0000722500000000, 0.0063242100000000, 0.0000357800000000 \] - \[ -0.0000552800000000, 0.0004504000000000, 0.0000147000000000 \] - \[ 0.0000480700000000, -0.0081950600000000, 0.0000377600000000 \] - \[ 0.0000659900000000, -0.0008573800000000, -0.0000066500000000 \] - \[ 0.0000488800000000, -0.0032139500000000, -0.0000518200000000 \] - \[ 0.0000674600000000, -0.0005075000000000, -0.0000112200000000 \] - \[ -0.0000575700000000, 0.0012381600000000, -0.0000232500000000 \] - \[ -0.0000685000000000, 0.0002806100000000, -0.0000237000000000 \] - \[ -0.0000325900000000, 0.0158571900000000, 0.0000431600000000 \] - \[ -0.0000724800000000, 0.0043331500000000, 0.0000215600000000 \] - atom: 33 displacement: \[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 \] forces: - \[ 0.0010180600000000, -0.0046357800000000, -0.0052668500000000 \] - \[ -0.0006277600000000, -0.0002519800000000, -0.0014203200000000 \] - \[ -0.0004492900000000, -0.0002466100000000, 0.0034724600000000 \] - \[ 0.0014304500000000, 0.0003268600000000, 0.0017292000000000 \] - \[ 0.0048979000000000, -0.0050172500000000, 0.0046405100000000 \] - \[ -0.0007948100000000, -0.0001562400000000, 0.0006297900000000 \] - \[ -0.0076241500000000, 0.0030821500000000, 0.0026069400000000 \] - \[ 0.0031754500000000, 0.0025299100000000, 0.0009532400000000 \] - \[ 0.0001614200000000, 0.0019075600000000, -0.0055788700000000 \] - \[ 0.0007447000000000, 0.0004034100000000, -0.0020382300000000 \] - \[ -0.0007636400000000, 0.0001668900000000, 0.0038128900000000 \] - \[ 0.0001159300000000, -0.0001545100000000, 0.0019421500000000 \] - \[ -0.0056485600000000, 0.0055736000000000, 0.0056404700000000 \] - \[ 0.0014269300000000, 0.0003257500000000, 0.0007039100000000 \] - \[ 0.0059709400000000, -0.0094557800000000, 0.0128646400000000 \] - \[ -0.0002846500000000, 0.0000261200000000, -0.0002151600000000 \] - \[ -0.0056485600000000, -0.0055736000000000, 0.0056404700000000 \] - \[ 0.0014269300000000, -0.0003257500000000, 0.0007039100000000 \] - \[ 0.0059709400000000, 0.0094557800000000, 0.0128646400000000 \] - \[ -0.0002846500000000, -0.0000261200000000, -0.0002151600000000 \] - \[ 0.0001614200000000, -0.0019075600000000, -0.0055788700000000 \] - \[ 0.0007447000000000, -0.0004034100000000, -0.0020382300000000 \] - \[ -0.0007636400000000, -0.0001668900000000, 0.0038128900000000 \] - \[ 0.0001159300000000, 0.0001545100000000, 0.0019421500000000 \] - \[ 0.0048979000000000, 0.0050172500000000, 0.0046405100000000 \] - \[ -0.0007948100000000, 0.0001562400000000, 0.0006297900000000 \] - \[ -0.0076241500000000, -0.0030821500000000, 0.0026069400000000 \] - \[ 0.0031754500000000, -0.0025299100000000, 0.0009532400000000 \] - \[ 0.0010180600000000, 0.0046357800000000, -0.0052668500000000 \] - \[ -0.0006277600000000, 0.0002519800000000, -0.0014203200000000 \] - \[ -0.0004492900000000, 0.0002466100000000, 0.0034724600000000 \] - \[ 0.0014304500000000, -0.0003268600000000, 0.0017292000000000 \] - \[ -0.0261570100000000, 0.0000000000000000, -0.1084743300000000 \] - \[ 0.0000285200000000, 0.0000000000000000, -0.0016762000000000 \] - \[ 0.0002022800000000, 0.0000000000000000, 0.0049578800000000 \] - \[ 0.0010082000000000, 0.0000000000000000, 0.0013789000000000 \] - \[ -0.0010818200000000, 0.0000000000000000, -0.0000346200000000 \] - \[ 0.0008996300000000, 0.0000000000000000, 0.0001162200000000 \] - \[ 0.0012248200000000, 0.0000000000000000, -0.0000630300000000 \] - \[ -0.0008897600000000, 0.0000000000000000, 0.0001026500000000 \] - \[ 0.0087479100000000, 0.0000000000000000, -0.0030828000000000 \] - \[ -0.0047431900000000, 0.0000000000000000, -0.0031013200000000 \] - \[ -0.0014388400000000, 0.0000000000000000, 0.0028187500000000 \] - \[ 0.0006721200000000, 0.0000000000000000, 0.0028192300000000 \] - \[ -0.0001239500000000, 0.0000000000000000, 0.0013060800000000 \] - \[ 0.0002161700000000, 0.0000000000000000, 0.0008074500000000 \] - \[ -0.0025942000000000, 0.0000000000000000, 0.0030890000000000 \] - \[ 0.0001702700000000, 0.0000000000000000, -0.0006715000000000 \] - \[ 0.0009520300000000, 0.0021340200000000, -0.0069390600000000 \] - \[ -0.0005838500000000, 0.0004954400000000, -0.0019688000000000 \] - \[ 0.0016074300000000, 0.0046129400000000, 0.0190383800000000 \] - \[ -0.0012935300000000, -0.0005545800000000, 0.0023604400000000 \] - \[ -0.0035629500000000, 0.0029034700000000, 0.0018809900000000 \] - \[ 0.0040191700000000, 0.0026800800000000, 0.0018444200000000 \] - \[ 0.0018512600000000, -0.0007461800000000, -0.0034143700000000 \] - \[ -0.0043392200000000, -0.0014610300000000, -0.0046120700000000 \] - \[ -0.0035629500000000, -0.0029034700000000, 0.0018809900000000 \] - \[ 0.0040191700000000, -0.0026800800000000, 0.0018444200000000 \] - \[ 0.0018512600000000, 0.0007461800000000, -0.0034143700000000 \] - \[ -0.0043392200000000, 0.0014610300000000, -0.0046120700000000 \] - \[ 0.0009520300000000, -0.0021340200000000, -0.0069390600000000 \] - \[ -0.0005838500000000, -0.0004954400000000, -0.0019688000000000 \] - \[ 0.0016074300000000, -0.0046129400000000, 0.0190383800000000 \] - \[ -0.0012935300000000, 0.0005545800000000, 0.0023604400000000 \] - \[ 0.0020634500000000, 0.0000000000000000, 0.0050972700000000 \] - \[ -0.0004900400000000, 0.0000000000000000, 0.0029768700000000 \] - \[ -0.0009241700000000, 0.0000000000000000, -0.0033220600000000 \] - \[ 0.0003534100000000, 0.0000000000000000, -0.0023426900000000 \] - \[ 0.0098960700000000, 0.0000000000000000, 0.0416617700000000 \] - \[ -0.0001443400000000, 0.0000000000000000, 0.0005368000000000 \] - \[ 0.0050130000000000, 0.0000000000000000, -0.0153712000000000 \] - \[ -0.0013697900000000, 0.0000000000000000, -0.0013385600000000 \] - \[ 0.0010526200000000, 0.0000000000000000, 0.0019483800000000 \] - \[ -0.0006747000000000, 0.0000000000000000, 0.0005999400000000 \] - \[ 0.0014788000000000, 0.0000000000000000, -0.0054960600000000 \] - \[ -0.0004317700000000, 0.0000000000000000, -0.0006502700000000 \] - \[ 0.0023400800000000, 0.0000000000000000, -0.0046777500000000 \] - \[ -0.0030553800000000, 0.0000000000000000, -0.0041319000000000 \] - \[ 0.0032022500000000, 0.0000000000000000, 0.0128906600000000 \] - \[ 0.0027508400000000, 0.0000000000000000, 0.0059930700000000 \] - atom: 33 displacement: \[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 \] forces: - \[ -0.0010199100000000, 0.0046405500000000, 0.0052651400000000 \] - \[ 0.0005903900000000, 0.0002540200000000, 0.0013596500000000 \] - \[ 0.0004129100000000, 0.0002500500000000, -0.0035755700000000 \] - \[ -0.0014554600000000, -0.0003233700000000, -0.0018113100000000 \] - \[ -0.0049627000000000, 0.0051042000000000, -0.0047698200000000 \] - \[ 0.0008283800000000, 0.0001610300000000, -0.0006899700000000 \] - \[ 0.0076566000000000, -0.0030629100000000, -0.0027260800000000 \] - \[ -0.0031766700000000, -0.0025655200000000, -0.0010554100000000 \] - \[ -0.0002659500000000, -0.0018156300000000, 0.0057085500000000 \] - \[ -0.0007749400000000, -0.0004101800000000, 0.0021278700000000 \] - \[ 0.0007478600000000, -0.0001736400000000, -0.0037542100000000 \] - \[ -0.0001504300000000, 0.0001542400000000, -0.0018884700000000 \] - \[ 0.0057739700000000, -0.0056609500000000, -0.0056081400000000 \] - \[ -0.0014102800000000, -0.0003292200000000, -0.0006246700000000 \] - \[ -0.0058624000000000, 0.0093123500000000, -0.0126740500000000 \] - \[ 0.0003061600000000, -0.0000257100000000, 0.0002831200000000 \] - \[ 0.0057739700000000, 0.0056609500000000, -0.0056081400000000 \] - \[ -0.0014102800000000, 0.0003292200000000, -0.0006246700000000 \] - \[ -0.0058624000000000, -0.0093123500000000, -0.0126740500000000 \] - \[ 0.0003061600000000, 0.0000257100000000, 0.0002831200000000 \] - \[ -0.0002659500000000, 0.0018156300000000, 0.0057085500000000 \] - \[ -0.0007749400000000, 0.0004101800000000, 0.0021278700000000 \] - \[ 0.0007478600000000, 0.0001736400000000, -0.0037542100000000 \] - \[ -0.0001504300000000, -0.0001542400000000, -0.0018884700000000 \] - \[ -0.0049627000000000, -0.0051042000000000, -0.0047698200000000 \] - \[ 0.0008283800000000, -0.0001610300000000, -0.0006899700000000 \] - \[ 0.0076566000000000, 0.0030629100000000, -0.0027260800000000 \] - \[ -0.0031766700000000, 0.0025655200000000, -0.0010554100000000 \] - \[ -0.0010199100000000, -0.0046405500000000, 0.0052651400000000 \] - \[ 0.0005903900000000, -0.0002540200000000, 0.0013596500000000 \] - \[ 0.0004129100000000, -0.0002500500000000, -0.0035755700000000 \] - \[ -0.0014554600000000, 0.0003233700000000, -0.0018113100000000 \] - \[ 0.0272827700000000, 0.0000000000000000, 0.1111937100000000 \] - \[ 0.0001332600000000, 0.0000000000000000, 0.0015527200000000 \] - \[ -0.0000256200000000, 0.0000000000000000, -0.0051216600000000 \] - \[ -0.0008537800000000, 0.0000000000000000, -0.0015232300000000 \] - \[ 0.0009181400000000, 0.0000000000000000, -0.0000680000000000 \] - \[ -0.0010737600000000, 0.0000000000000000, -0.0002340100000000 \] - \[ -0.0013832300000000, 0.0000000000000000, -0.0000961900000000 \] - \[ 0.0007294500000000, 0.0000000000000000, -0.0002486500000000 \] - \[ -0.0086449000000000, 0.0000000000000000, 0.0033093000000000 \] - \[ 0.0048967500000000, 0.0000000000000000, 0.0032901300000000 \] - \[ 0.0016016500000000, 0.0000000000000000, -0.0027055200000000 \] - \[ -0.0004986300000000, 0.0000000000000000, -0.0027035900000000 \] - \[ -0.0000363900000000, 0.0000000000000000, -0.0011608800000000 \] - \[ -0.0003821100000000, 0.0000000000000000, -0.0006702900000000 \] - \[ 0.0024553600000000, 0.0000000000000000, -0.0029888400000000 \] - \[ -0.0003534800000000, 0.0000000000000000, 0.0008010300000000 \] - \[ -0.0009634900000000, -0.0021809100000000, 0.0069894700000000 \] - \[ 0.0005926800000000, -0.0005028400000000, 0.0019821700000000 \] - \[ -0.0016840500000000, -0.0042528100000000, -0.0190377300000000 \] - \[ 0.0013070900000000, 0.0005574800000000, -0.0023706000000000 \] - \[ 0.0035781000000000, -0.0029412800000000, -0.0019388700000000 \] - \[ -0.0040374400000000, -0.0026979200000000, -0.0019334600000000 \] - \[ -0.0018526900000000, 0.0007445600000000, 0.0034544600000000 \] - \[ 0.0043037200000000, 0.0014585400000000, 0.0046411700000000 \] - \[ 0.0035781000000000, 0.0029412800000000, -0.0019388700000000 \] - \[ -0.0040374400000000, 0.0026979200000000, -0.0019334600000000 \] - \[ -0.0018526900000000, -0.0007445600000000, 0.0034544600000000 \] - \[ 0.0043037200000000, -0.0014585400000000, 0.0046411700000000 \] - \[ -0.0009634900000000, 0.0021809100000000, 0.0069894700000000 \] - \[ 0.0005926800000000, 0.0005028400000000, 0.0019821700000000 \] - \[ -0.0016840500000000, 0.0042528100000000, -0.0190377300000000 \] - \[ 0.0013070900000000, -0.0005574800000000, -0.0023706000000000 \] - \[ -0.0019788800000000, 0.0000000000000000, -0.0050873400000000 \] - \[ 0.0006619500000000, 0.0000000000000000, -0.0029229900000000 \] - \[ 0.0010620500000000, 0.0000000000000000, 0.0033682200000000 \] - \[ -0.0002409700000000, 0.0000000000000000, 0.0023673900000000 \] - \[ -0.0111207600000000, 0.0000000000000000, -0.0446714000000000 \] - \[ 0.0000373200000000, 0.0000000000000000, -0.0005305900000000 \] - \[ -0.0051143600000000, 0.0000000000000000, 0.0153562800000000 \] - \[ 0.0012529500000000, 0.0000000000000000, 0.0013836100000000 \] - \[ -0.0009419900000000, 0.0000000000000000, -0.0020529200000000 \] - \[ 0.0008117300000000, 0.0000000000000000, -0.0006385000000000 \] - \[ -0.0013392300000000, 0.0000000000000000, 0.0055246800000000 \] - \[ 0.0005586200000000, 0.0000000000000000, 0.0006420300000000 \] - \[ -0.0025117800000000, 0.0000000000000000, 0.0046732900000000 \] - \[ 0.0029848200000000, 0.0000000000000000, 0.0041382700000000 \] - \[ -0.0029190500000000, 0.0000000000000000, -0.0128512900000000 \] - \[ -0.0029308000000000, 0.0000000000000000, -0.0060311800000000 \] - atom: 49 displacement: \[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 \] forces: - \[ 0.0054927700000000, 0.0013418200000000, 0.0039549900000000 \] - \[ -0.0047391800000000, -0.0009302400000000, -0.0016948700000000 \] - \[ 0.0228671300000000, -0.0043906600000000, 0.0110961000000000 \] - \[ -0.0080312200000000, -0.0003640500000000, 0.0000923500000000 \] - \[ 0.0252276100000000, 0.0038166200000000, -0.0042464700000000 \] - \[ -0.0083559800000000, 0.0006581800000000, -0.0012028600000000 \] - \[ 0.0018631200000000, -0.0011924600000000, -0.0037635100000000 \] - \[ -0.0040180000000000, 0.0011525600000000, 0.0043571500000000 \] - \[ 0.0017172400000000, -0.0002368600000000, -0.0010044500000000 \] - \[ -0.0017704200000000, 0.0002136400000000, 0.0011604900000000 \] - \[ 0.0031947000000000, -0.0034979800000000, 0.0007712400000000 \] - \[ -0.0043524100000000, 0.0010070000000000, -0.0013525300000000 \] - \[ 0.0038459600000000, 0.0029891200000000, -0.0009733100000000 \] - \[ -0.0035227300000000, -0.0005048800000000, 0.0006597500000000 \] - \[ 0.0028366800000000, -0.0000697100000000, 0.0003579500000000 \] - \[ -0.0025233300000000, 0.0001596300000000, -0.0005433100000000 \] - \[ 0.0233221400000000, -0.0046656500000000, 0.0120235400000000 \] - \[ -0.0079911900000000, -0.0003389300000000, 0.0001495000000000 \] - \[ 0.0055458200000000, 0.0013788700000000, 0.0040369100000000 \] - \[ -0.0047145000000000, -0.0009111200000000, -0.0016217300000000 \] - \[ 0.0018441000000000, -0.0012120100000000, -0.0036830700000000 \] - \[ -0.0040560800000000, 0.0011243400000000, 0.0044224800000000 \] - \[ 0.0272317500000000, 0.0044545500000000, -0.0054286700000000 \] - \[ -0.0083895000000000, 0.0006325600000000, -0.0011059400000000 \] - \[ 0.0031825800000000, -0.0034850200000000, 0.0007118100000000 \] - \[ -0.0043272900000000, 0.0009946000000000, -0.0014424000000000 \] - \[ 0.0017343400000000, -0.0002594200000000, -0.0010749800000000 \] - \[ -0.0017332800000000, 0.0001966000000000, 0.0010933800000000 \] - \[ 0.0027880500000000, -0.0000430400000000, 0.0002916200000000 \] - \[ -0.0025533900000000, 0.0001785200000000, -0.0006192100000000 \] - \[ 0.0037786800000000, 0.0030068700000000, -0.0010757400000000 \] - \[ -0.0035507700000000, -0.0004849800000000, 0.0005934900000000 \] - \[ 0.0023911300000000, 0.0006444300000000, 0.0008958500000000 \] - \[ -0.0020410800000000, -0.0000800300000000, -0.0006522300000000 \] - \[ 0.0159719500000000, -0.0002110400000000, 0.0015942400000000 \] - \[ -0.0051798100000000, 0.0002571500000000, -0.0013612800000000 \] - \[ -0.0002338300000000, -0.0039469300000000, -0.0041093300000000 \] - \[ -0.0039009000000000, 0.0039180000000000, 0.0035000800000000 \] - \[ 0.0006948400000000, -0.0038135100000000, 0.0042602700000000 \] - \[ -0.0021690400000000, 0.0016378400000000, -0.0019136100000000 \] - \[ 0.0008435400000000, -0.0038080300000000, 0.0043836000000000 \] - \[ -0.0020007200000000, 0.0016323900000000, -0.0017928200000000 \] - \[ -0.0000886100000000, -0.0039275600000000, -0.0039464500000000 \] - \[ -0.0037399300000000, 0.0039353300000000, 0.0036418400000000 \] - \[ 0.0158393600000000, -0.0003145700000000, 0.0016983900000000 \] - \[ -0.0053440700000000, 0.0002574500000000, -0.0012429300000000 \] - \[ 0.0022343900000000, 0.0006465800000000, 0.0010184700000000 \] - \[ -0.0021942800000000, -0.0000775400000000, -0.0005238200000000 \] - \[ -0.1708215200000000, 0.0262979900000000, -0.0073754700000000 \] - \[ 0.0108624100000000, -0.0008798800000000, 0.0001575300000000 \] - \[ -0.0067797200000000, 0.0004327000000000, -0.0006399100000000 \] - \[ 0.0056877400000000, 0.0002872400000000, 0.0000354900000000 \] - \[ 0.0122021700000000, -0.0048302000000000, -0.0202878600000000 \] - \[ 0.0122058500000000, 0.0023956700000000, 0.0107870500000000 \] - \[ 0.0122458700000000, 0.0024100200000000, 0.0107578900000000 \] - \[ 0.0122575900000000, -0.0048483300000000, -0.0204025900000000 \] - \[ 0.0003759600000000, -0.0000188700000000, -0.0023416100000000 \] - \[ 0.0003183200000000, 0.0008657700000000, 0.0022356700000000 \] - \[ 0.0003553200000000, 0.0008510400000000, 0.0022161100000000 \] - \[ 0.0003536900000000, -0.0000196400000000, -0.0023469300000000 \] - \[ -0.0093597400000000, -0.0052056800000000, 0.0024808200000000 \] - \[ 0.0068034700000000, 0.0009979100000000, -0.0007691000000000 \] - \[ -0.0032039100000000, -0.0002533800000000, 0.0000936200000000 \] - \[ 0.0034565400000000, -0.0000303600000000, 0.0000764500000000 \] - \[ -0.0010236600000000, -0.0011832600000000, 0.0001428700000000 \] - \[ 0.0016561300000000, 0.0008024200000000, -0.0005495000000000 \] - \[ 0.0228988600000000, -0.0264463000000000, 0.0018010600000000 \] - \[ 0.0172103900000000, 0.0134342800000000, 0.0042303100000000 \] - \[ -0.0212693600000000, 0.0015946100000000, -0.0048079000000000 \] - \[ 0.0060879500000000, 0.0000909400000000, 0.0001330200000000 \] - \[ -0.0115016800000000, 0.0042895500000000, 0.0018776800000000 \] - \[ 0.0060323300000000, -0.0002708600000000, -0.0003644600000000 \] - \[ -0.0114278000000000, 0.0042595700000000, 0.0017586100000000 \] - \[ 0.0061517500000000, -0.0002707400000000, -0.0003543400000000 \] - \[ -0.0212363500000000, 0.0015460700000000, -0.0047178500000000 \] - \[ 0.0062115000000000, 0.0000864900000000, 0.0001229500000000 \] - \[ 0.0229493700000000, -0.0267781900000000, 0.0018417000000000 \] - \[ 0.0169750600000000, 0.0133102500000000, 0.0042242600000000 \] - \[ -0.0011539100000000, -0.0011912600000000, 0.0001436700000000 \] - \[ 0.0015530400000000, 0.0008059800000000, -0.0005491900000000 \] - atom: 49 displacement: \[ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 \] forces: - \[ 0.0013897600000000, 0.0031514400000000, 0.0000476100000000 \] - \[ 0.0008696100000000, 0.0009374800000000, 0.0008398000000000 \] - \[ -0.0034894300000000, 0.0145385900000000, -0.0032652500000000 \] - \[ -0.0014593800000000, 0.0005004200000000, -0.0001509300000000 \] - \[ 0.0023588100000000, 0.0135352100000000, -0.0031570500000000 \] - \[ 0.0027607000000000, 0.0027305400000000, -0.0002055000000000 \] - \[ -0.0009741100000000, 0.0024096200000000, 0.0006042500000000 \] - \[ -0.0006786400000000, 0.0008747300000000, 0.0011689100000000 \] - \[ -0.0009595600000000, -0.0017124600000000, -0.0005960600000000 \] - \[ 0.0000111800000000, -0.0004169100000000, 0.0001235100000000 \] - \[ -0.0008297800000000, -0.0078957200000000, 0.0013185300000000 \] - \[ 0.0017578400000000, -0.0026450600000000, 0.0010387800000000 \] - \[ 0.0003994900000000, -0.0079363900000000, 0.0025852700000000 \] - \[ -0.0000733700000000, -0.0007944800000000, 0.0001363000000000 \] - \[ 0.0011000900000000, -0.0023743900000000, -0.0013708300000000 \] - \[ -0.0000174700000000, -0.0006328800000000, 0.0002433500000000 \] - \[ -0.0034584100000000, 0.0145971200000000, -0.0032202500000000 \] - \[ -0.0014487600000000, 0.0005113700000000, -0.0000748200000000 \] - \[ 0.0014047800000000, 0.0031418000000000, 0.0001106300000000 \] - \[ 0.0008898200000000, 0.0009439200000000, 0.0009109500000000 \] - \[ -0.0010062200000000, 0.0024114800000000, 0.0006930300000000 \] - \[ -0.0007148400000000, 0.0008722600000000, 0.0012644800000000 \] - \[ 0.0023592600000000, 0.0134668600000000, -0.0031060800000000 \] - \[ 0.0027258700000000, 0.0027414900000000, -0.0001209400000000 \] - \[ -0.0007651100000000, -0.0079138300000000, 0.0012151500000000 \] - \[ 0.0017687000000000, -0.0026460400000000, 0.0009561900000000 \] - \[ -0.0009180400000000, -0.0017225900000000, -0.0006567500000000 \] - \[ 0.0000367800000000, -0.0004359700000000, 0.0000544000000000 \] - \[ 0.0010802000000000, -0.0023686100000000, -0.0014548900000000 \] - \[ -0.0000548500000000, -0.0006168700000000, 0.0001613400000000 \] - \[ 0.0003912300000000, -0.0079070700000000, 0.0025520500000000 \] - \[ -0.0001063700000000, -0.0007762800000000, 0.0000558500000000 \] - \[ 0.0007632000000000, -0.0000956600000000, 0.0020832700000000 \] - \[ 0.0000037100000000, -0.0000315200000000, 0.0004305900000000 \] - \[ -0.0024234800000000, 0.0157603200000000, 0.0039084600000000 \] - \[ -0.0004223900000000, 0.0001242400000000, -0.0006244100000000 \] - \[ -0.0033854400000000, 0.0009542600000000, -0.0027644000000000 \] - \[ 0.0028060600000000, 0.0011785300000000, -0.0029943200000000 \] - \[ -0.0013350200000000, -0.0009245100000000, 0.0013870500000000 \] - \[ 0.0003998000000000, -0.0007047400000000, 0.0006791700000000 \] - \[ -0.0011764300000000, -0.0009439600000000, 0.0015299300000000 \] - \[ 0.0005605700000000, -0.0007196800000000, 0.0008175100000000 \] - \[ -0.0031886000000000, 0.0009328900000000, -0.0026160300000000 \] - \[ 0.0029520400000000, 0.0011543100000000, -0.0028487100000000 \] - \[ -0.0030217500000000, 0.0184005000000000, 0.0049827400000000 \] - \[ -0.0005786000000000, 0.0001284100000000, -0.0004844600000000 \] - \[ 0.0006088200000000, -0.0000858400000000, 0.0022223300000000 \] - \[ -0.0001573700000000, -0.0000248900000000, 0.0005672700000000 \] - \[ 0.0263099500000000, -0.1543501400000000, 0.0249631300000000 \] - \[ -0.0008821000000000, -0.0017284200000000, 0.0023138200000000 \] - \[ 0.0004214600000000, -0.0021519000000000, -0.0003091400000000 \] - \[ 0.0002934500000000, -0.0000113500000000, -0.0009533800000000 \] - \[ 0.0024275600000000, -0.0047490700000000, -0.0050131700000000 \] - \[ -0.0048762100000000, -0.0047526800000000, -0.0036057400000000 \] - \[ -0.0048081100000000, -0.0047249400000000, -0.0035632300000000 \] - \[ 0.0023878600000000, -0.0047221000000000, -0.0049451200000000 \] - \[ -0.0008475900000000, 0.0030833100000000, -0.0000403800000000 \] - \[ 0.0000173000000000, 0.0030892000000000, -0.0010977600000000 \] - \[ -0.0000004500000000, 0.0030832500000000, -0.0011262600000000 \] - \[ -0.0008297800000000, 0.0030751100000000, -0.0000655800000000 \] - \[ 0.0052117800000000, 0.0475848000000000, -0.0116155900000000 \] - \[ -0.0010094100000000, 0.0013817100000000, 0.0012031800000000 \] - \[ 0.0002373700000000, 0.0026013300000000, 0.0013113800000000 \] - \[ 0.0000425600000000, 0.0003240700000000, -0.0001604900000000 \] - \[ -0.0007429500000000, -0.0001555100000000, -0.0002417500000000 \] - \[ 0.0005897900000000, -0.0001586500000000, -0.0003709100000000 \] - \[ -0.0301847700000000, 0.0083596700000000, -0.0031162000000000 \] - \[ 0.0098497100000000, 0.0040772000000000, 0.0010981500000000 \] - \[ 0.0038284200000000, 0.0114340500000000, -0.0214131400000000 \] - \[ -0.0004084700000000, 0.0003676700000000, -0.0006482200000000 \] - \[ 0.0069880400000000, 0.0010700500000000, 0.0229776100000000 \] - \[ -0.0004936400000000, -0.0003522100000000, 0.0005769500000000 \] - \[ 0.0071423700000000, 0.0010371300000000, 0.0231459100000000 \] - \[ -0.0003763600000000, -0.0003614700000000, 0.0005680900000000 \] - \[ 0.0039585000000000, 0.0113927400000000, -0.0216089500000000 \] - \[ -0.0002948200000000, 0.0003496200000000, -0.0006567800000000 \] - \[ -0.0300291900000000, 0.0084052800000000, -0.0030598600000000 \] - \[ 0.0097010200000000, 0.0041289200000000, 0.0011161200000000 \] - \[ -0.0008511400000000, -0.0001510800000000, -0.0002492300000000 \] - \[ 0.0004729600000000, -0.0001470300000000, -0.0003904500000000 \] - atom: 49 displacement: \[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 \] forces: - \[ 0.0016115300000000, -0.0012257200000000, -0.0083930000000000 \] - \[ -0.0040277200000000, -0.0010849100000000, -0.0035311900000000 \] - \[ 0.0082761900000000, -0.0054019700000000, 0.0300347400000000 \] - \[ 0.0037047500000000, -0.0000616500000000, 0.0014081500000000 \] - \[ -0.0048624000000000, -0.0045688800000000, 0.0171815300000000 \] - \[ -0.0040875800000000, 0.0004341700000000, 0.0050555200000000 \] - \[ -0.0004832900000000, -0.0011795500000000, -0.0075074500000000 \] - \[ 0.0018106900000000, -0.0009580300000000, -0.0039325300000000 \] - \[ -0.0002561200000000, -0.0004949000000000, -0.0027231900000000 \] - \[ 0.0005860300000000, 0.0002003100000000, -0.0017481700000000 \] - \[ 0.0003179600000000, 0.0017242900000000, 0.0032728900000000 \] - \[ -0.0004170100000000, 0.0003980800000000, 0.0020759200000000 \] - \[ -0.0009950300000000, 0.0030579000000000, 0.0044539000000000 \] - \[ 0.0012184800000000, 0.0005171900000000, 0.0009597200000000 \] - \[ 0.0013603100000000, -0.0003773400000000, -0.0036772500000000 \] - \[ -0.0009541700000000, 0.0000524700000000, -0.0014148500000000 \] - \[ 0.0097349500000000, -0.0060911800000000, 0.0321160400000000 \] - \[ 0.0037206300000000, -0.0000456300000000, 0.0014930000000000 \] - \[ 0.0016039300000000, -0.0012007500000000, -0.0082960900000000 \] - \[ -0.0039946300000000, -0.0010662800000000, -0.0034580200000000 \] - \[ -0.0005318800000000, -0.0012044500000000, -0.0074396000000000 \] - \[ 0.0017856400000000, -0.0009765200000000, -0.0038428400000000 \] - \[ -0.0042961900000000, -0.0043942700000000, 0.0169708700000000 \] - \[ -0.0041053700000000, 0.0004114800000000, 0.0051200500000000 \] - \[ 0.0003299200000000, 0.0017205600000000, 0.0032235100000000 \] - \[ -0.0003826600000000, 0.0003769800000000, 0.0020092100000000 \] - \[ -0.0002250800000000, -0.0005096200000000, -0.0028061100000000 \] - \[ 0.0006097100000000, 0.0001884000000000, -0.0018305000000000 \] - \[ 0.0013413400000000, -0.0003661200000000, -0.0037517700000000 \] - \[ -0.0009859900000000, 0.0000677000000000, -0.0014906600000000 \] - \[ -0.0010310500000000, 0.0030556200000000, 0.0043396000000000 \] - \[ 0.0011893400000000, 0.0005353000000000, 0.0008699200000000 \] - \[ -0.0010072700000000, 0.0003874900000000, -0.0070402500000000 \] - \[ -0.0003231800000000, 0.0000628700000000, -0.0020458800000000 \] - \[ 0.0014132600000000, 0.0012896300000000, 0.0189462600000000 \] - \[ 0.0015955400000000, -0.0003572300000000, 0.0022906700000000 \] - \[ -0.0048776400000000, -0.0048012700000000, 0.0018232600000000 \] - \[ 0.0018875000000000, -0.0027092100000000, 0.0018468200000000 \] - \[ 0.0037341300000000, 0.0017766000000000, -0.0046982400000000 \] - \[ -0.0024919600000000, 0.0025160800000000, -0.0035106400000000 \] - \[ 0.0039142700000000, 0.0017777100000000, -0.0045534400000000 \] - \[ -0.0023370100000000, 0.0025163900000000, -0.0033572500000000 \] - \[ -0.0047009000000000, -0.0047773200000000, 0.0019516100000000 \] - \[ 0.0020528300000000, -0.0027152300000000, 0.0019766400000000 \] - \[ 0.0012179300000000, 0.0014387500000000, 0.0191322600000000 \] - \[ 0.0014428000000000, -0.0003590500000000, 0.0024365900000000 \] - \[ -0.0011580800000000, 0.0003798600000000, -0.0068880900000000 \] - \[ -0.0004841800000000, 0.0000650400000000, -0.0019043900000000 \] - \[ -0.0074078200000000, 0.0250073900000000, -0.1781967500000000 \] - \[ 0.0001665100000000, 0.0023306800000000, -0.0056106700000000 \] - \[ -0.0006373600000000, -0.0003020300000000, 0.0118189900000000 \] - \[ 0.0000430500000000, -0.0009523500000000, 0.0049463400000000 \] - \[ -0.0107767600000000, 0.0035920900000000, 0.0113556500000000 \] - \[ 0.0203968700000000, 0.0049847100000000, 0.0113887800000000 \] - \[ 0.0203067200000000, 0.0049797900000000, 0.0113607100000000 \] - \[ -0.0107409900000000, 0.0036020000000000, 0.0113971300000000 \] - \[ -0.0022155100000000, -0.0011105400000000, 0.0007862000000000 \] - \[ 0.0023312600000000, -0.0000429400000000, 0.0007901600000000 \] - \[ 0.0023367600000000, -0.0000499500000000, 0.0007914400000000 \] - \[ -0.0022127100000000, -0.0011081700000000, 0.0008050000000000 \] - \[ 0.0024539200000000, 0.0116427400000000, -0.0138528200000000 \] - \[ -0.0007579400000000, -0.0012261300000000, -0.0027177000000000 \] - \[ 0.0000850100000000, -0.0013201000000000, 0.0060923600000000 \] - \[ 0.0000762400000000, 0.0001680600000000, 0.0028068700000000 \] - \[ 0.0000487200000000, 0.0002637300000000, 0.0064284400000000 \] - \[ 0.0005547500000000, 0.0006972800000000, 0.0055555700000000 \] - \[ 0.0003667600000000, -0.0030708400000000, -0.0206146000000000 \] - \[ -0.0038783500000000, -0.0040373200000000, -0.0111938400000000 \] - \[ -0.0089814500000000, -0.0247051100000000, 0.0230000900000000 \] - \[ 0.0005997000000000, -0.0010227000000000, 0.0002569900000000 \] - \[ 0.0012489600000000, 0.0166277400000000, 0.0194521300000000 \] - \[ -0.0004173700000000, 0.0008330600000000, -0.0003602900000000 \] - \[ 0.0013924900000000, 0.0168641000000000, 0.0195925600000000 \] - \[ -0.0002946200000000, 0.0008332200000000, -0.0003794600000000 \] - \[ -0.0087786400000000, -0.0244008000000000, 0.0227999900000000 \] - \[ 0.0007173500000000, -0.0010278600000000, 0.0002616600000000 \] - \[ 0.0001082800000000, -0.0029961000000000, -0.0206868100000000 \] - \[ -0.0039564200000000, -0.0040212900000000, -0.0111910700000000 \] - \[ -0.0000494400000000, 0.0002483900000000, 0.0064232000000000 \] - \[ 0.0004287800000000, 0.0006954400000000, 0.0055464500000000 \] - atom: 65 displacement: \[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 \] forces: - \[ 0.0091621200000000, 0.0066854600000000, 0.0103497400000000 \] - \[ -0.0063637500000000, -0.0007704500000000, -0.0020266700000000 \] - \[ 0.0041474800000000, 0.0006523100000000, -0.0013912100000000 \] - \[ -0.0029885700000000, -0.0006690900000000, 0.0002375900000000 \] - \[ 0.0041727200000000, -0.0001863200000000, -0.0006555200000000 \] - \[ -0.0024160300000000, -0.0000601000000000, 0.0001575500000000 \] - \[ 0.0108687200000000, 0.0086763000000000, -0.0057303300000000 \] - \[ -0.0060700000000000, -0.0013720400000000, 0.0017128200000000 \] - \[ -0.0076451700000000, -0.0005845400000000, 0.0023405500000000 \] - \[ 0.0246336200000000, -0.0090375700000000, 0.0048733300000000 \] - \[ -0.0022087500000000, -0.0008747900000000, -0.0009324000000000 \] - \[ 0.0012105300000000, 0.0009808200000000, 0.0011223100000000 \] - \[ -0.0019908300000000, -0.0002211000000000, 0.0011547700000000 \] - \[ 0.0007755600000000, 0.0009290000000000, -0.0021964400000000 \] - \[ -0.0044639000000000, -0.0024134600000000, -0.0035173900000000 \] - \[ 0.0003629700000000, 0.0033188400000000, 0.0043328300000000 \] - \[ -0.0019908300000000, 0.0002211000000000, 0.0011547700000000 \] - \[ 0.0007755600000000, -0.0009290000000000, -0.0021964400000000 \] - \[ -0.0044639000000000, 0.0024134600000000, -0.0035173900000000 \] - \[ 0.0003629700000000, -0.0033188400000000, 0.0043328300000000 \] - \[ -0.0076451700000000, 0.0005845400000000, 0.0023405500000000 \] - \[ 0.0246336200000000, 0.0090375700000000, 0.0048733300000000 \] - \[ -0.0022087500000000, 0.0008747900000000, -0.0009324000000000 \] - \[ 0.0012105300000000, -0.0009808200000000, 0.0011223100000000 \] - \[ 0.0041727200000000, 0.0001863200000000, -0.0006555200000000 \] - \[ -0.0024160300000000, 0.0000601000000000, 0.0001575500000000 \] - \[ 0.0108687200000000, -0.0086763000000000, -0.0057303300000000 \] - \[ -0.0060700000000000, 0.0013720400000000, 0.0017128200000000 \] - \[ 0.0091621200000000, -0.0066854600000000, 0.0103497400000000 \] - \[ -0.0063637500000000, 0.0007704500000000, -0.0020266700000000 \] - \[ 0.0041474800000000, -0.0006523100000000, -0.0013912100000000 \] - \[ -0.0029885700000000, 0.0006690900000000, 0.0002375900000000 \] - \[ -0.0026908700000000, 0.0000000000000000, 0.0019594100000000 \] - \[ -0.0015328400000000, 0.0000000000000000, -0.0006357700000000 \] - \[ -0.0000141800000000, 0.0000000000000000, -0.0010578900000000 \] - \[ 0.0000666700000000, 0.0000000000000000, 0.0002261800000000 \] - \[ -0.0034735200000000, 0.0000000000000000, 0.0012492200000000 \] - \[ 0.0050008600000000, 0.0000000000000000, -0.0051363700000000 \] - \[ -0.0051274200000000, 0.0000000000000000, 0.0000154800000000 \] - \[ 0.0158173000000000, 0.0000000000000000, -0.0103431600000000 \] - \[ 0.0067148700000000, 0.0000000000000000, -0.0009275000000000 \] - \[ -0.0028625700000000, 0.0000000000000000, 0.0008164700000000 \] - \[ 0.0033949700000000, 0.0000000000000000, -0.0013318500000000 \] - \[ -0.0025314000000000, 0.0000000000000000, 0.0005602300000000 \] - \[ 0.0015382300000000, 0.0000000000000000, 0.0025022900000000 \] - \[ -0.0019747800000000, 0.0000000000000000, -0.0029472800000000 \] - \[ 0.0227868000000000, 0.0000000000000000, 0.0035126700000000 \] - \[ -0.0105529600000000, 0.0000000000000000, 0.0028868000000000 \] - \[ -0.0010984600000000, -0.0008037200000000, -0.0000088900000000 \] - \[ 0.0016181500000000, 0.0005281700000000, 0.0004893100000000 \] - \[ 0.0230295900000000, -0.0303335300000000, 0.0002540200000000 \] - \[ 0.0170645600000000, 0.0097088200000000, -0.0039380200000000 \] - \[ -0.0212624300000000, 0.0039303700000000, 0.0089298800000000 \] - \[ 0.0061667800000000, -0.0003474500000000, -0.0006795300000000 \] - \[ -0.0114582000000000, 0.0071299500000000, -0.0013697200000000 \] - \[ 0.0060976500000000, -0.0004373300000000, 0.0003686500000000 \] - \[ -0.0212624300000000, -0.0039303700000000, 0.0089298800000000 \] - \[ 0.0061667800000000, 0.0003474500000000, -0.0006795300000000 \] - \[ -0.0114582000000000, -0.0071299500000000, -0.0013697200000000 \] - \[ 0.0060976500000000, 0.0004373300000000, 0.0003686500000000 \] - \[ -0.0010984600000000, 0.0008037200000000, -0.0000088900000000 \] - \[ 0.0016181500000000, -0.0005281700000000, 0.0004893100000000 \] - \[ 0.0230295900000000, 0.0303335300000000, 0.0002540200000000 \] - \[ 0.0170645600000000, -0.0097088200000000, -0.0039380200000000 \] - \[ -0.1504173900000000, 0.0000000000000000, -0.0208464900000000 \] - \[ 0.0121266000000000, 0.0000000000000000, 0.0010385000000000 \] - \[ -0.0046287900000000, 0.0000000000000000, -0.0001498100000000 \] - \[ 0.0038599400000000, 0.0000000000000000, 0.0000270000000000 \] - \[ -0.0008728600000000, 0.0000000000000000, -0.0056313400000000 \] - \[ 0.0037965900000000, 0.0000000000000000, 0.0032057500000000 \] - \[ -0.0008993400000000, 0.0000000000000000, 0.0046125300000000 \] - \[ 0.0037928200000000, 0.0000000000000000, -0.0025563100000000 \] - \[ 0.0114602500000000, 0.0000000000000000, -0.0133845900000000 \] - \[ 0.0114075500000000, 0.0000000000000000, 0.0136907400000000 \] - \[ 0.0057270000000000, 0.0000000000000000, 0.0161817600000000 \] - \[ 0.0057623000000000, 0.0000000000000000, -0.0093660000000000 \] - \[ 0.0025462300000000, 0.0000000000000000, -0.0000924200000000 \] - \[ -0.0029712000000000, 0.0000000000000000, 0.0004961500000000 \] - \[ 0.0074096500000000, 0.0000000000000000, 0.0006467600000000 \] - \[ -0.0153472000000000, 0.0000000000000000, -0.0069756300000000 \] - atom: 65 displacement: \[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 \] forces: - \[ -0.0089362900000000, -0.0067784800000000, -0.0105149000000000 \] - \[ 0.0063197500000000, 0.0007712200000000, 0.0019724600000000 \] - \[ -0.0041367600000000, -0.0006592500000000, 0.0013251100000000 \] - \[ 0.0029371600000000, 0.0006558800000000, -0.0003124900000000 \] - \[ -0.0041318600000000, 0.0001879000000000, 0.0005883800000000 \] - \[ 0.0024328300000000, 0.0000712500000000, -0.0002193400000000 \] - \[ -0.0106876700000000, -0.0087273600000000, 0.0056707300000000 \] - \[ 0.0060928000000000, 0.0013892500000000, -0.0017876000000000 \] - \[ 0.0075854100000000, 0.0005735500000000, -0.0022458000000000 \] - \[ -0.0255867900000000, 0.0100114500000000, -0.0054324200000000 \] - \[ 0.0021750400000000, 0.0008781100000000, 0.0009886100000000 \] - \[ -0.0012642200000000, -0.0009593900000000, -0.0010215100000000 \] - \[ 0.0020311700000000, 0.0002133100000000, -0.0010757600000000 \] - \[ -0.0007519800000000, -0.0009367200000000, 0.0022583800000000 \] - \[ 0.0044896600000000, 0.0023731700000000, 0.0035585700000000 \] - \[ -0.0003634200000000, -0.0033333800000000, -0.0042949600000000 \] - \[ 0.0020311700000000, -0.0002133100000000, -0.0010757600000000 \] - \[ -0.0007519800000000, 0.0009367200000000, 0.0022583800000000 \] - \[ 0.0044896600000000, -0.0023731700000000, 0.0035585700000000 \] - \[ -0.0003634200000000, 0.0033333800000000, -0.0042949600000000 \] - \[ 0.0075854100000000, -0.0005735500000000, -0.0022458000000000 \] - \[ -0.0255867900000000, -0.0100114500000000, -0.0054324200000000 \] - \[ 0.0021750400000000, -0.0008781100000000, 0.0009886100000000 \] - \[ -0.0012642200000000, 0.0009593900000000, -0.0010215100000000 \] - \[ -0.0041318600000000, -0.0001879000000000, 0.0005883800000000 \] - \[ 0.0024328300000000, -0.0000712500000000, -0.0002193400000000 \] - \[ -0.0106876700000000, 0.0087273600000000, 0.0056707300000000 \] - \[ 0.0060928000000000, -0.0013892500000000, -0.0017876000000000 \] - \[ -0.0089362900000000, 0.0067784800000000, -0.0105149000000000 \] - \[ 0.0063197500000000, -0.0007712200000000, 0.0019724600000000 \] - \[ -0.0041367600000000, 0.0006592500000000, 0.0013251100000000 \] - \[ 0.0029371600000000, -0.0006558800000000, -0.0003124900000000 \] - \[ 0.0028561100000000, 0.0000000000000000, -0.0020682400000000 \] - \[ 0.0016680700000000, 0.0000000000000000, 0.0005274800000000 \] - \[ 0.0001885700000000, 0.0000000000000000, 0.0009461200000000 \] - \[ 0.0000852900000000, 0.0000000000000000, -0.0003599100000000 \] - \[ 0.0033031000000000, 0.0000000000000000, -0.0013606300000000 \] - \[ -0.0051842000000000, 0.0000000000000000, 0.0050018700000000 \] - \[ 0.0049654700000000, 0.0000000000000000, -0.0001550000000000 \] - \[ -0.0160606900000000, 0.0000000000000000, 0.0106706400000000 \] - \[ -0.0065332500000000, 0.0000000000000000, 0.0010543700000000 \] - \[ 0.0030100600000000, 0.0000000000000000, -0.0006821300000000 \] - \[ -0.0032247200000000, 0.0000000000000000, 0.0014747500000000 \] - \[ 0.0026888000000000, 0.0000000000000000, -0.0004440400000000 \] - \[ -0.0016841700000000, 0.0000000000000000, -0.0023582000000000 \] - \[ 0.0018013000000000, 0.0000000000000000, 0.0030732200000000 \] - \[ -0.0210404900000000, 0.0000000000000000, -0.0026338100000000 \] - \[ 0.0105149800000000, 0.0000000000000000, -0.0028082100000000 \] - \[ 0.0010754300000000, 0.0007851900000000, 0.0000180500000000 \] - \[ -0.0015898600000000, -0.0005196300000000, -0.0005115800000000 \] - \[ -0.0228499000000000, 0.0298674100000000, -0.0002412000000000 \] - \[ -0.0170988200000000, -0.0098404900000000, 0.0039073700000000 \] - \[ 0.0212704200000000, -0.0038472900000000, -0.0088417600000000 \] - \[ -0.0061627000000000, 0.0003379700000000, 0.0006541900000000 \] - \[ 0.0114583400000000, -0.0070016900000000, 0.0012651500000000 \] - \[ -0.0060672400000000, 0.0004352600000000, -0.0003465700000000 \] - \[ 0.0212704200000000, 0.0038472900000000, -0.0088417600000000 \] - \[ -0.0061627000000000, -0.0003379700000000, 0.0006541900000000 \] - \[ 0.0114583400000000, 0.0070016900000000, 0.0012651500000000 \] - \[ -0.0060672400000000, -0.0004352600000000, -0.0003465700000000 \] - \[ 0.0010754300000000, -0.0007851900000000, 0.0000180500000000 \] - \[ -0.0015898600000000, 0.0005196300000000, -0.0005115800000000 \] - \[ -0.0228499000000000, -0.0298674100000000, -0.0002412000000000 \] - \[ -0.0170988200000000, 0.0098404900000000, 0.0039073700000000 \] - \[ 0.1492726800000000, 0.0000000000000000, 0.0212436200000000 \] - \[ -0.0120037400000000, 0.0000000000000000, -0.0010345600000000 \] - \[ 0.0047139500000000, 0.0000000000000000, 0.0001245700000000 \] - \[ -0.0037121300000000, 0.0000000000000000, -0.0000097300000000 \] - \[ 0.0007367100000000, 0.0000000000000000, 0.0056127800000000 \] - \[ -0.0039017400000000, 0.0000000000000000, -0.0031970100000000 \] - \[ 0.0007037500000000, 0.0000000000000000, -0.0046040100000000 \] - \[ -0.0038959400000000, 0.0000000000000000, 0.0025747100000000 \] - \[ -0.0112631100000000, 0.0000000000000000, 0.0132174700000000 \] - \[ -0.0113171400000000, 0.0000000000000000, -0.0138185800000000 \] - \[ -0.0055653300000000, 0.0000000000000000, -0.0160304900000000 \] - \[ -0.0055431100000000, 0.0000000000000000, 0.0094247200000000 \] - \[ -0.0026812400000000, 0.0000000000000000, 0.0000786500000000 \] - \[ 0.0028521200000000, 0.0000000000000000, -0.0005198200000000 \] - \[ -0.0075178800000000, 0.0000000000000000, -0.0006627200000000 \] - \[ 0.0152869700000000, 0.0000000000000000, 0.0069999000000000 \] - atom: 65 displacement: \[ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 \] forces: - \[ 0.0071839300000000, 0.0065236000000000, -0.0052819100000000 \] - \[ -0.0024344000000000, 0.0008434400000000, -0.0015602100000000 \] - \[ 0.0008448300000000, 0.0008990600000000, 0.0015861100000000 \] - \[ -0.0001081800000000, 0.0002067000000000, 0.0000328900000000 \] - \[ 0.0009720400000000, -0.0016960800000000, -0.0033163800000000 \] - \[ -0.0001280900000000, -0.0002709100000000, -0.0003079200000000 \] - \[ 0.0057794600000000, -0.0160375700000000, 0.0100198500000000 \] - \[ -0.0019895700000000, -0.0007832100000000, 0.0010743500000000 \] - \[ -0.0026169500000000, 0.0009499700000000, 0.0006730600000000 \] - \[ -0.0123920900000000, 0.0266063300000000, -0.0093615900000000 \] - \[ -0.0002797600000000, 0.0002771100000000, -0.0000942900000000 \] - \[ 0.0005633800000000, 0.0010413500000000, -0.0010266500000000 \] - \[ -0.0004412200000000, -0.0004803900000000, 0.0004354400000000 \] - \[ 0.0020249500000000, -0.0014775000000000, 0.0026833700000000 \] - \[ -0.0020698600000000, -0.0008118200000000, -0.0019100600000000 \] - \[ 0.0030558000000000, -0.0031085600000000, -0.0033979000000000 \] - \[ 0.0004762000000000, -0.0004671600000000, -0.0003658100000000 \] - \[ -0.0019780900000000, -0.0014568900000000, -0.0026058400000000 \] - \[ 0.0020855800000000, -0.0008071100000000, 0.0019778300000000 \] - \[ -0.0029861000000000, -0.0030971000000000, 0.0034230600000000 \] - \[ 0.0025837100000000, 0.0009120900000000, -0.0006153100000000 \] - \[ 0.0114617100000000, 0.0258425400000000, 0.0088407300000000 \] - \[ 0.0002533900000000, 0.0002435800000000, 0.0001728200000000 \] - \[ -0.0006034900000000, 0.0009966000000000, 0.0011109300000000 \] - \[ -0.0009511700000000, -0.0017107900000000, 0.0032694800000000 \] - \[ 0.0001643500000000, -0.0002914600000000, 0.0002396400000000 \] - \[ -0.0058096000000000, -0.0159691000000000, -0.0101700000000000 \] - \[ 0.0020347300000000, -0.0007981400000000, -0.0011494300000000 \] - \[ -0.0070758800000000, 0.0068235900000000, 0.0050182500000000 \] - \[ 0.0024067700000000, 0.0008621200000000, 0.0014940000000000 \] - \[ -0.0008801300000000, 0.0009559700000000, -0.0016474200000000 \] - \[ 0.0000739000000000, 0.0002386400000000, -0.0000969200000000 \] - \[ 0.0000669100000000, -0.0048842000000000, -0.0000594500000000 \] - \[ 0.0000914500000000, -0.0051698900000000, -0.0000509000000000 \] - \[ 0.0000764400000000, -0.0004286000000000, -0.0000629900000000 \] - \[ 0.0000787300000000, -0.0007983000000000, -0.0000640600000000 \] - \[ -0.0000804200000000, 0.0004511200000000, -0.0000597500000000 \] - \[ -0.0000832000000000, 0.0063230500000000, -0.0000555600000000 \] - \[ -0.0000624100000000, 0.0006533100000000, -0.0000561800000000 \] - \[ -0.0000730300000000, 0.0148637200000000, -0.0000414900000000 \] - \[ 0.0000725200000000, -0.0081964900000000, 0.0000834500000000 \] - \[ 0.0000793000000000, -0.0008567900000000, 0.0000620500000000 \] - \[ 0.0000820900000000, -0.0032124400000000, 0.0000516400000000 \] - \[ 0.0000826500000000, -0.0005073400000000, 0.0000602200000000 \] - \[ -0.0000784300000000, 0.0012395100000000, 0.0000645700000000 \] - \[ -0.0000757400000000, 0.0002803000000000, 0.0000676400000000 \] - \[ 0.0000533700000000, 0.0158569400000000, 0.0000900900000000 \] - \[ -0.0000861100000000, 0.0043344700000000, 0.0000491500000000 \] - \[ -0.0011902500000000, -0.0001481900000000, 0.0002438400000000 \] - \[ 0.0008086200000000, -0.0001439900000000, 0.0006828200000000 \] - \[ -0.0264774800000000, 0.0084372900000000, -0.0030247700000000 \] - \[ 0.0133431200000000, 0.0041092200000000, -0.0040274900000000 \] - \[ 0.0015642600000000, 0.0114089300000000, 0.0244332200000000 \] - \[ 0.0000831700000000, 0.0003583200000000, 0.0010343500000000 \] - \[ 0.0042560100000000, 0.0011267900000000, -0.0166672500000000 \] - \[ -0.0002666900000000, -0.0003442300000000, -0.0008296100000000 \] - \[ -0.0015728800000000, 0.0114285900000000, -0.0246670300000000 \] - \[ -0.0000991000000000, 0.0003624800000000, -0.0010291000000000 \] - \[ -0.0043028300000000, 0.0009831200000000, 0.0168050200000000 \] - \[ 0.0002833800000000, -0.0003651800000000, 0.0008321700000000 \] - \[ 0.0011915300000000, -0.0001542900000000, -0.0002381300000000 \] - \[ -0.0008098200000000, -0.0001613500000000, -0.0007181600000000 \] - \[ 0.0267254100000000, 0.0083333900000000, 0.0030360800000000 \] - \[ -0.0134004500000000, 0.0041035800000000, 0.0040335600000000 \] - \[ 0.0006046100000000, -0.1175602500000000, 0.0009161000000000 \] - \[ 0.0000467800000000, -0.0021312400000000, 0.0000153500000000 \] - \[ 0.0000536900000000, -0.0017966500000000, -0.0000250500000000 \] - \[ 0.0000632200000000, -0.0006522900000000, 0.0000020200000000 \] - \[ -0.0000435800000000, 0.0061972200000000, -0.0000071600000000 \] - \[ -0.0000730700000000, 0.0029297500000000, -0.0000028100000000 \] - \[ -0.0000425300000000, 0.0061976400000000, 0.0000269500000000 \] - \[ -0.0000721300000000, 0.0029239200000000, 0.0000082900000000 \] - \[ 0.0000542800000000, -0.0092344300000000, 0.0000216100000000 \] - \[ 0.0000566300000000, -0.0092335900000000, -0.0000115000000000 \] - \[ 0.0000474400000000, -0.0022954200000000, -0.0000527200000000 \] - \[ 0.0000944000000000, -0.0022888000000000, -0.0000113100000000 \] - \[ -0.0000680200000000, 0.0007560500000000, -0.0000075400000000 \] - \[ -0.0000607100000000, 0.0020870100000000, -0.0000051500000000 \] - \[ -0.0000629200000000, 0.0019605300000000, -0.0000037200000000 \] - \[ -0.0000983600000000, 0.0278987900000000, 0.0000144900000000 \] - atom: 65 displacement: \[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 \] forces: - \[ 0.0113526200000000, -0.0078095700000000, 0.0061825900000000 \] - \[ -0.0023771100000000, -0.0006980500000000, 0.0012449000000000 \] - \[ -0.0039443000000000, 0.0009953000000000, -0.0065093500000000 \] - \[ 0.0017632500000000, 0.0017428900000000, -0.0023968300000000 \] - \[ 0.0014080600000000, -0.0013207900000000, -0.0059265900000000 \] - \[ 0.0002176200000000, 0.0000099900000000, -0.0014613100000000 \] - \[ -0.0046193700000000, 0.0110891600000000, 0.0055538100000000 \] - \[ -0.0012092300000000, -0.0002808100000000, 0.0022147500000000 \] - \[ 0.0003632000000000, -0.0002563500000000, 0.0030967300000000 \] - \[ 0.0050252000000000, -0.0060565800000000, 0.0169191600000000 \] - \[ -0.0004461800000000, -0.0002770500000000, -0.0015657000000000 \] - \[ 0.0022925100000000, -0.0010531300000000, -0.0072930100000000 \] - \[ 0.0013549700000000, 0.0000327200000000, -0.0026582600000000 \] - \[ -0.0031592700000000, 0.0016962000000000, -0.0043714500000000 \] - \[ -0.0015306000000000, -0.0001622600000000, 0.0021270800000000 \] - \[ 0.0058202300000000, -0.0038363100000000, 0.0042790700000000 \] - \[ 0.0013549700000000, -0.0000327200000000, -0.0026582600000000 \] - \[ -0.0031592700000000, -0.0016962000000000, -0.0043714500000000 \] - \[ -0.0015306000000000, 0.0001622600000000, 0.0021270800000000 \] - \[ 0.0058202300000000, 0.0038363100000000, 0.0042790700000000 \] - \[ 0.0003632000000000, 0.0002563500000000, 0.0030967300000000 \] - \[ 0.0050252000000000, 0.0060565800000000, 0.0169191600000000 \] - \[ -0.0004461800000000, 0.0002770500000000, -0.0015657000000000 \] - \[ 0.0022925100000000, 0.0010531300000000, -0.0072930100000000 \] - \[ 0.0014080600000000, 0.0013207900000000, -0.0059265900000000 \] - \[ 0.0002176200000000, -0.0000099900000000, -0.0014613100000000 \] - \[ -0.0046193700000000, -0.0110891600000000, 0.0055538100000000 \] - \[ -0.0012092300000000, 0.0002808100000000, 0.0022147500000000 \] - \[ 0.0113526200000000, 0.0078095700000000, 0.0061825900000000 \] - \[ -0.0023771100000000, 0.0006980500000000, 0.0012449000000000 \] - \[ -0.0039443000000000, -0.0009953000000000, -0.0065093500000000 \] - \[ 0.0017632500000000, -0.0017428900000000, -0.0023968300000000 \] - \[ 0.0006626700000000, 0.0000000000000000, 0.0050339500000000 \] - \[ -0.0002786300000000, 0.0000000000000000, 0.0028985100000000 \] - \[ -0.0008845500000000, 0.0000000000000000, -0.0034049300000000 \] - \[ 0.0000635800000000, 0.0000000000000000, -0.0024189200000000 \] - \[ 0.0018771200000000, 0.0000000000000000, -0.0014278000000000 \] - \[ -0.0032917000000000, 0.0000000000000000, -0.0153329000000000 \] - \[ -0.0018671900000000, 0.0000000000000000, 0.0004804800000000 \] - \[ -0.0101646400000000, 0.0000000000000000, 0.0446747200000000 \] - \[ -0.0002523100000000, 0.0000000000000000, 0.0020514100000000 \] - \[ -0.0005377400000000, 0.0000000000000000, 0.0006751600000000 \] - \[ -0.0002402400000000, 0.0000000000000000, -0.0054618700000000 \] - \[ 0.0007676900000000, 0.0000000000000000, -0.0005856800000000 \] - \[ 0.0000089000000000, 0.0000000000000000, -0.0046231300000000 \] - \[ -0.0014881500000000, 0.0000000000000000, -0.0040874000000000 \] - \[ 0.0026691600000000, 0.0000000000000000, 0.0129797000000000 \] - \[ 0.0028770100000000, 0.0000000000000000, 0.0060975400000000 \] - \[ 0.0001630900000000, -0.0002478700000000, 0.0064375900000000 \] - \[ -0.0005660000000000, -0.0003893400000000, 0.0055617600000000 \] - \[ 0.0017715000000000, -0.0030335400000000, -0.0206741200000000 \] - \[ 0.0042620200000000, 0.0011264800000000, -0.0112371200000000 \] - \[ 0.0047331000000000, 0.0213611400000000, 0.0228491600000000 \] - \[ -0.0001243100000000, 0.0006601100000000, 0.0002607200000000 \] - \[ -0.0018200900000000, -0.0232096500000000, 0.0196188600000000 \] - \[ 0.0003472800000000, -0.0005731300000000, -0.0003740300000000 \] - \[ 0.0047331000000000, -0.0213611400000000, 0.0228491600000000 \] - \[ -0.0001243100000000, -0.0006601100000000, 0.0002607200000000 \] - \[ -0.0018200900000000, 0.0232096500000000, 0.0196188600000000 \] - \[ 0.0003472800000000, 0.0005731300000000, -0.0003740300000000 \] - \[ 0.0001630900000000, 0.0002478700000000, 0.0064375900000000 \] - \[ -0.0005660000000000, 0.0003893400000000, 0.0055617600000000 \] - \[ 0.0017715000000000, 0.0030335400000000, -0.0206741200000000 \] - \[ 0.0042620200000000, -0.0011264800000000, -0.0112371200000000 \] - \[ -0.0201999700000000, 0.0000000000000000, -0.1435009400000000 \] - \[ 0.0010871500000000, 0.0000000000000000, -0.0033316600000000 \] - \[ -0.0000832800000000, 0.0000000000000000, 0.0147092000000000 \] - \[ 0.0000770000000000, 0.0000000000000000, 0.0030412100000000 \] - \[ -0.0046552800000000, 0.0000000000000000, 0.0034132400000000 \] - \[ 0.0025094400000000, 0.0000000000000000, 0.0007403900000000 \] - \[ 0.0055841600000000, 0.0000000000000000, 0.0033975500000000 \] - \[ -0.0032631800000000, 0.0000000000000000, 0.0007153000000000 \] - \[ -0.0136802400000000, 0.0000000000000000, 0.0064546000000000 \] - \[ 0.0132990300000000, 0.0000000000000000, 0.0064671500000000 \] - \[ 0.0095007500000000, 0.0000000000000000, 0.0071690900000000 \] - \[ -0.0161437400000000, 0.0000000000000000, 0.0072051300000000 \] - \[ -0.0001483400000000, 0.0000000000000000, 0.0024504600000000 \] - \[ 0.0004687400000000, 0.0000000000000000, 0.0075851200000000 \] - \[ 0.0006021200000000, 0.0000000000000000, -0.0022332600000000 \] - \[ -0.0070316900000000, 0.0000000000000000, -0.0155882900000000 \] - atom: 65 displacement: \[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 \] forces: - \[ -0.0111482200000000, 0.0075510300000000, -0.0066708200000000 \] - \[ 0.0023289500000000, 0.0006764900000000, -0.0013238700000000 \] - \[ 0.0038592300000000, -0.0010089500000000, 0.0064051300000000 \] - \[ -0.0017746500000000, -0.0017558600000000, 0.0023195900000000 \] - \[ -0.0013863100000000, 0.0013505700000000, 0.0058280400000000 \] - \[ -0.0001745100000000, 0.0000199600000000, 0.0013750700000000 \] - \[ 0.0046311500000000, -0.0110307000000000, -0.0054947900000000 \] - \[ 0.0012348900000000, 0.0003031600000000, -0.0022670500000000 \] - \[ -0.0003862100000000, 0.0002844000000000, -0.0030285800000000 \] - \[ -0.0054406600000000, 0.0064102500000000, -0.0169816100000000 \] - \[ 0.0004076600000000, 0.0003085200000000, 0.0016402900000000 \] - \[ -0.0023040500000000, 0.0010696300000000, 0.0073385700000000 \] - \[ -0.0013163600000000, -0.0000559600000000, 0.0027053200000000 \] - \[ 0.0032067100000000, -0.0017368800000000, 0.0044208800000000 \] - \[ 0.0015652100000000, 0.0001354900000000, -0.0020351100000000 \] - \[ -0.0057375100000000, 0.0037714400000000, -0.0041599900000000 \] - \[ -0.0013163600000000, 0.0000559600000000, 0.0027053200000000 \] - \[ 0.0032067100000000, 0.0017368800000000, 0.0044208800000000 \] - \[ 0.0015652100000000, -0.0001354900000000, -0.0020351100000000 \] - \[ -0.0057375100000000, -0.0037714400000000, -0.0041599900000000 \] - \[ -0.0003862100000000, -0.0002844000000000, -0.0030285800000000 \] - \[ -0.0054406600000000, -0.0064102500000000, -0.0169816100000000 \] - \[ 0.0004076600000000, -0.0003085200000000, 0.0016402900000000 \] - \[ -0.0023040500000000, -0.0010696300000000, 0.0073385700000000 \] - \[ -0.0013863100000000, -0.0013505700000000, 0.0058280400000000 \] - \[ -0.0001745100000000, -0.0000199600000000, 0.0013750700000000 \] - \[ 0.0046311500000000, 0.0110307000000000, -0.0054947900000000 \] - \[ 0.0012348900000000, -0.0003031600000000, -0.0022670500000000 \] - \[ -0.0111482200000000, -0.0075510300000000, -0.0066708200000000 \] - \[ 0.0023289500000000, -0.0006764900000000, -0.0013238700000000 \] - \[ 0.0038592300000000, 0.0010089500000000, 0.0064051300000000 \] - \[ -0.0017746500000000, 0.0017558600000000, 0.0023195900000000 \] - \[ -0.0005161800000000, 0.0000000000000000, -0.0051525300000000 \] - \[ 0.0004148300000000, 0.0000000000000000, -0.0030066200000000 \] - \[ 0.0010245900000000, 0.0000000000000000, 0.0032799300000000 \] - \[ 0.0000950800000000, 0.0000000000000000, 0.0022857500000000 \] - \[ -0.0020211000000000, 0.0000000000000000, 0.0012898000000000 \] - \[ 0.0032148300000000, 0.0000000000000000, 0.0153881500000000 \] - \[ 0.0017172100000000, 0.0000000000000000, -0.0005907100000000 \] - \[ 0.0088931000000000, 0.0000000000000000, -0.0416655600000000 \] - \[ 0.0004051500000000, 0.0000000000000000, -0.0019461200000000 \] - \[ 0.0006877300000000, 0.0000000000000000, -0.0005573200000000 \] - \[ 0.0003757300000000, 0.0000000000000000, 0.0055664200000000 \] - \[ -0.0006074500000000, 0.0000000000000000, 0.0007109100000000 \] - \[ -0.0001831500000000, 0.0000000000000000, 0.0047298200000000 \] - \[ 0.0013553800000000, 0.0000000000000000, 0.0041886500000000 \] - \[ -0.0027145000000000, 0.0000000000000000, -0.0127578500000000 \] - \[ -0.0030182800000000, 0.0000000000000000, -0.0059219900000000 \] - \[ -0.0001369200000000, 0.0002251700000000, -0.0063981600000000 \] - \[ 0.0005382000000000, 0.0003869000000000, -0.0055538400000000 \] - \[ -0.0018961600000000, 0.0031332700000000, 0.0206037000000000 \] - \[ -0.0041789600000000, -0.0010899700000000, 0.0111629100000000 \] - \[ -0.0047702200000000, -0.0216541500000000, -0.0229499000000000 \] - \[ 0.0001112300000000, -0.0006580400000000, -0.0002450500000000 \] - \[ 0.0017923100000000, 0.0228971000000000, -0.0194185600000000 \] - \[ -0.0003444800000000, 0.0005759200000000, 0.0003572700000000 \] - \[ -0.0047702200000000, 0.0216541500000000, -0.0229499000000000 \] - \[ 0.0001112300000000, 0.0006580400000000, -0.0002450500000000 \] - \[ 0.0017923100000000, -0.0228971000000000, -0.0194185600000000 \] - \[ -0.0003444800000000, -0.0005759200000000, 0.0003572700000000 \] - \[ -0.0001369200000000, -0.0002251700000000, -0.0063981600000000 \] - \[ 0.0005382000000000, -0.0003869000000000, -0.0055538400000000 \] - \[ -0.0018961600000000, -0.0031332700000000, 0.0206037000000000 \] - \[ -0.0041789600000000, 0.0010899700000000, 0.0111629100000000 \] - \[ 0.0218689200000000, 0.0000000000000000, 0.1409453800000000 \] - \[ -0.0009738900000000, 0.0000000000000000, 0.0033324300000000 \] - \[ 0.0002131000000000, 0.0000000000000000, -0.0147240100000000 \] - \[ 0.0000475500000000, 0.0000000000000000, -0.0030137000000000 \] - \[ 0.0045486700000000, 0.0000000000000000, -0.0033877100000000 \] - \[ -0.0026427000000000, 0.0000000000000000, -0.0007050000000000 \] - \[ -0.0056791200000000, 0.0000000000000000, -0.0034039100000000 \] - \[ 0.0031220100000000, 0.0000000000000000, -0.0007289500000000 \] - \[ 0.0138429200000000, 0.0000000000000000, -0.0064239800000000 \] - \[ -0.0132791800000000, 0.0000000000000000, -0.0064116200000000 \] - \[ -0.0092695500000000, 0.0000000000000000, -0.0071797500000000 \] - \[ 0.0160845300000000, 0.0000000000000000, -0.0071460600000000 \] - \[ 0.0000097300000000, 0.0000000000000000, -0.0024530900000000 \] - \[ -0.0005720700000000, 0.0000000000000000, -0.0075511400000000 \] - \[ -0.0007214000000000, 0.0000000000000000, 0.0022197800000000 \] - \[ 0.0069168700000000, 0.0000000000000000, 0.0155317100000000 \]