# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9d531d14-447d-44e4-886f-f77fded7ea7d/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 Rb4Cl2O / I-42d (122) / materials id 38099](https://mdr.nims.go.jp/datasets/5420b7bd-7cce-4b6b-96ca-16ed1eb5a83c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.580614090000000, 4.580614090000000, 4.996926100000000 ] # a - [ 4.580614090000000, -4.580614090000000, 4.996926100000000 ] # b - [ 4.580614090000000, 4.580614090000000, -4.996926100000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.766840630000000, 0.125000000000000, 0.141840630000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.875000000000000, 0.016840630000000, 0.641840630000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.983159370000000, 0.625000000000000, 0.858159370000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.375000000000000, 0.233159370000000, 0.358159370000000 ] mass: 35.453000 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Rb # 7 coordinates: [ 0.612073320000000, 0.258976360000000, 0.777911900000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.584161420000000, 0.731064460000000, 0.722088100000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.268935540000000, 0.991023640000000, 0.853096960000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.008976360000000, 0.862073320000000, 0.277911900000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.165838580000000, 0.387926680000000, 0.646903040000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.481064460000000, 0.834161420000000, 0.222088100000000 ] mass: 85.467800 - symbol: Rb # 13 coordinates: [ 0.741023640000000, 0.518935540000000, 0.353096960000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.137926680000000, 0.415838580000000, 0.146903040000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.109155669998823, 0.100061515818695 ] # a* - [ 0.109155669998823, 0.000000000000000, 0.100061515818695 ] # b* - [ 0.109155669998823, 0.109155669998823, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.161228180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.161228180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.993852199999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.250000000000000, 0.891840630000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.391840630000000, 0.250000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.750000000000000, 0.108159370000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.108159370000000, 0.250000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.750000000000000, 0.391840630000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.891840630000000, 0.750000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.608159370000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 8 coordinates: [ 0.608159370000000, 0.750000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: Rb # 13 coordinates: [ 0.212407470000000, 0.565504430000000, 0.046568890000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.934495570000000, 0.787592530000000, 0.796568890000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.287592530000000, 0.565504430000000, 0.703431110000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.065504430000000, 0.212407470000000, 0.796568890000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.934495570000000, 0.712407470000000, 0.453431110000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.287592530000000, 0.934495570000000, 0.546568890000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.065504430000000, 0.287592530000000, 0.453431110000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.212407470000000, 0.934495570000000, 0.203431110000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.712407470000000, 0.065504430000000, 0.546568890000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 22 coordinates: [ 0.434495570000000, 0.287592530000000, 0.296568890000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 23 coordinates: [ 0.787592530000000, 0.065504430000000, 0.203431110000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 24 coordinates: [ 0.565504430000000, 0.712407470000000, 0.296568890000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 25 coordinates: [ 0.434495570000000, 0.212407470000000, 0.953431110000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 26 coordinates: [ 0.787592530000000, 0.434495570000000, 0.046568890000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 27 coordinates: [ 0.565504430000000, 0.787592530000000, 0.953431110000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 28 coordinates: [ 0.712407470000000, 0.434495570000000, 0.703431110000000 ] mass: 85.467800 reduced_to: 20supercell: lattice: - [ 18.322456360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.322456360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.993852199999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.125000000000000, 0.445920315000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.625000000000000, 0.445920315000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.125000000000000, 0.945920315000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.625000000000000, 0.945920315000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.195920315000000, 0.125000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.695920315000000, 0.125000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.195920315000000, 0.625000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.695920315000000, 0.625000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.375000000000000, 0.054079685000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.875000000000000, 0.054079685000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.375000000000000, 0.554079685000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.875000000000000, 0.554079685000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.054079685000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.554079685000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.054079685000000, 0.625000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.554079685000000, 0.625000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.375000000000000, 0.195920315000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 18 coordinates: [ 0.875000000000000, 0.195920315000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 19 coordinates: [ 0.375000000000000, 0.695920315000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.875000000000000, 0.695920315000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 21 coordinates: [ 0.445920315000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 22 coordinates: [ 0.945920315000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 23 coordinates: [ 0.445920315000000, 0.875000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.945920315000000, 0.875000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 25 coordinates: [ 0.125000000000000, 0.304079685000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 26 coordinates: [ 0.625000000000000, 0.304079685000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 27 coordinates: [ 0.125000000000000, 0.804079685000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 28 coordinates: [ 0.625000000000000, 0.804079685000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 29 coordinates: [ 0.304079685000000, 0.375000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 30 coordinates: [ 0.804079685000000, 0.375000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 31 coordinates: [ 0.304079685000000, 0.875000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 32 coordinates: [ 0.804079685000000, 0.875000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: Rb # 49 coordinates: [ 0.106203735000000, 0.282752215000000, 0.046568890000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.606203735000000, 0.282752215000000, 0.046568890000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.106203735000000, 0.782752215000000, 0.046568890000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 52 coordinates: [ 0.606203735000000, 0.782752215000000, 0.046568890000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 53 coordinates: [ 0.467247785000000, 0.393796265000000, 0.796568890000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 54 coordinates: [ 0.967247785000000, 0.393796265000000, 0.796568890000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 55 coordinates: [ 0.467247785000000, 0.893796265000000, 0.796568890000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 56 coordinates: [ 0.967247785000000, 0.893796265000000, 0.796568890000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 57 coordinates: [ 0.143796265000000, 0.282752215000000, 0.703431110000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.643796265000000, 0.282752215000000, 0.703431110000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.143796265000000, 0.782752215000000, 0.703431110000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 60 coordinates: [ 0.643796265000000, 0.782752215000000, 0.703431110000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 61 coordinates: [ 0.032752215000000, 0.106203735000000, 0.796568890000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.532752215000000, 0.106203735000000, 0.796568890000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.032752215000000, 0.606203735000000, 0.796568890000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.532752215000000, 0.606203735000000, 0.796568890000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.467247785000000, 0.356203735000000, 0.453431110000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 66 coordinates: [ 0.967247785000000, 0.356203735000000, 0.453431110000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 67 coordinates: [ 0.467247785000000, 0.856203735000000, 0.453431110000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 68 coordinates: [ 0.967247785000000, 0.856203735000000, 0.453431110000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 69 coordinates: [ 0.143796265000000, 0.467247785000000, 0.546568890000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.643796265000000, 0.467247785000000, 0.546568890000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 71 coordinates: [ 0.143796265000000, 0.967247785000000, 0.546568890000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 72 coordinates: [ 0.643796265000000, 0.967247785000000, 0.546568890000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 73 coordinates: [ 0.032752215000000, 0.143796265000000, 0.453431110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.532752215000000, 0.143796265000000, 0.453431110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.032752215000000, 0.643796265000000, 0.453431110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.532752215000000, 0.643796265000000, 0.453431110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.106203735000000, 0.467247785000000, 0.203431110000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 78 coordinates: [ 0.606203735000000, 0.467247785000000, 0.203431110000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 79 coordinates: [ 0.106203735000000, 0.967247785000000, 0.203431110000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 80 coordinates: [ 0.606203735000000, 0.967247785000000, 0.203431110000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 81 coordinates: [ 0.356203735000000, 0.032752215000000, 0.546568890000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 82 coordinates: [ 0.856203735000000, 0.032752215000000, 0.546568890000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 83 coordinates: [ 0.356203735000000, 0.532752215000000, 0.546568890000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 84 coordinates: [ 0.856203735000000, 0.532752215000000, 0.546568890000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 85 coordinates: [ 0.217247785000000, 0.143796265000000, 0.296568890000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 86 coordinates: [ 0.717247785000000, 0.143796265000000, 0.296568890000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 87 coordinates: [ 0.217247785000000, 0.643796265000000, 0.296568890000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 88 coordinates: [ 0.717247785000000, 0.643796265000000, 0.296568890000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 89 coordinates: [ 0.393796265000000, 0.032752215000000, 0.203431110000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 90 coordinates: [ 0.893796265000000, 0.032752215000000, 0.203431110000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 91 coordinates: [ 0.393796265000000, 0.532752215000000, 0.203431110000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 92 coordinates: [ 0.893796265000000, 0.532752215000000, 0.203431110000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 93 coordinates: [ 0.282752215000000, 0.356203735000000, 0.296568890000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 94 coordinates: [ 0.782752215000000, 0.356203735000000, 0.296568890000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 95 coordinates: [ 0.282752215000000, 0.856203735000000, 0.296568890000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 96 coordinates: [ 0.782752215000000, 0.856203735000000, 0.296568890000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 97 coordinates: [ 0.217247785000000, 0.106203735000000, 0.953431110000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 98 coordinates: [ 0.717247785000000, 0.106203735000000, 0.953431110000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 99 coordinates: [ 0.217247785000000, 0.606203735000000, 0.953431110000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 100 coordinates: [ 0.717247785000000, 0.606203735000000, 0.953431110000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 101 coordinates: [ 0.393796265000000, 0.217247785000000, 0.046568890000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 102 coordinates: [ 0.893796265000000, 0.217247785000000, 0.046568890000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 103 coordinates: [ 0.393796265000000, 0.717247785000000, 0.046568890000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 104 coordinates: [ 0.893796265000000, 0.717247785000000, 0.046568890000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 105 coordinates: [ 0.282752215000000, 0.393796265000000, 0.953431110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 106 coordinates: [ 0.782752215000000, 0.393796265000000, 0.953431110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 107 coordinates: [ 0.282752215000000, 0.893796265000000, 0.953431110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 108 coordinates: [ 0.782752215000000, 0.893796265000000, 0.953431110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 109 coordinates: [ 0.356203735000000, 0.217247785000000, 0.703431110000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 110 coordinates: [ 0.856203735000000, 0.217247785000000, 0.703431110000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 111 coordinates: [ 0.356203735000000, 0.717247785000000, 0.703431110000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 112 coordinates: [ 0.856203735000000, 0.717247785000000, 0.703431110000000 ] mass: 85.467800 reduced_to: 77born_effective_charge:- # 1 (Cl) - [ -1.138194110000000, -0.000000000000000, -0.107719570000000 ] - [ -0.000000000000000, -1.300951600000000, 0.000000000000000 ] - [ -0.146130940000000, -0.000000000000000, -1.270904990000000 ]- # 2 (Cl) - [ -1.300951600000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.138194110000000, -0.107719570000000 ] - [ 0.000000000000000, -0.146130940000000, -1.270904990000000 ]- # 3 (Cl) - [ -1.138194110000000, 0.000000000000000, 0.107719570000000 ] - [ -0.000000000000000, -1.300951600000000, -0.000000000000000 ] - [ 0.146130940000000, 0.000000000000000, -1.270904990000000 ]- # 4 (Cl) - [ -1.300951600000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.138194110000000, 0.107719570000000 ] - [ 0.000000000000000, 0.146130940000000, -1.270904990000000 ]- # 5 (O) - [ -2.298459130000000, -0.009947760000000, 0.000000000000000 ] - [ 0.009947760000000, -2.298459130000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.773717540000000 ]- # 6 (O) - [ -2.298459130000000, 0.009947760000000, -0.000000000000000 ] - [ -0.009947760000000, -2.298459130000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.773717540000000 ]- # 7 (Rb) - [ 1.276851140000000, -0.041513510000000, -0.008737480000000 ] - [ -0.038261170000000, 1.091951280000000, -0.045834900000000 ] - [ 0.001485080000000, -0.037493810000000, 1.078881880000000 ]- # 8 (Rb) - [ 1.091951280000000, -0.038261170000000, 0.045834900000000 ] - [ -0.041513510000000, 1.276851140000000, 0.008737480000000 ] - [ 0.037493810000000, -0.001485080000000, 1.078881880000000 ]- # 9 (Rb) - [ 1.276851140000000, 0.041513510000000, -0.008737480000000 ] - [ 0.038261170000000, 1.091951280000000, 0.045834900000000 ] - [ 0.001485080000000, 0.037493810000000, 1.078881880000000 ]- # 10 (Rb) - [ 1.091951280000000, -0.038261170000000, -0.045834900000000 ] - [ -0.041513510000000, 1.276851140000000, -0.008737480000000 ] - [ -0.037493810000000, 0.001485080000000, 1.078881880000000 ]- # 11 (Rb) - [ 1.091951280000000, 0.038261170000000, -0.045834900000000 ] - [ 0.041513510000000, 1.276851140000000, 0.008737480000000 ] - [ -0.037493810000000, -0.001485080000000, 1.078881880000000 ]- # 12 (Rb) - [ 1.276851140000000, -0.041513510000000, 0.008737480000000 ] - [ -0.038261170000000, 1.091951280000000, 0.045834900000000 ] - [ -0.001485080000000, 0.037493810000000, 1.078881880000000 ]- # 13 (Rb) - [ 1.091951280000000, 0.038261170000000, 0.045834900000000 ] - [ 0.041513510000000, 1.276851140000000, -0.008737480000000 ] - [ 0.037493810000000, 0.001485080000000, 1.078881880000000 ]- # 14 (Rb) - [ 1.276851140000000, 0.041513510000000, 0.008737480000000 ] - [ 0.038261170000000, 1.091951280000000, -0.045834900000000 ] - [ -0.001485080000000, -0.037493810000000, 1.078881880000000 ]dielectric_constant: - [ 3.079681440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.079681440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.956924510000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0283868700000000, 0.0001736300000000, -0.0051937800000000 ] - [ 0.0004063300000000, 0.0000556500000000, 0.0000243700000000 ] - [ -0.0002265900000000, 0.0000550900000000, -0.0000481400000000 ] - [ 0.0001322200000000, 0.0000539900000000, 0.0000136400000000 ] - [ -0.0001743900000000, -0.0000745400000000, -0.0000288700000000 ] - [ 0.0002497600000000, 0.0000423600000000, 0.0000115200000000 ] - [ -0.0004519300000000, 0.0004625700000000, -0.0003209300000000 ] - [ 0.0003313900000000, -0.0000447200000000, 0.0000162100000000 ] - [ 0.0000602600000000, -0.0001560700000000, -0.0000254300000000 ] - [ 0.0000608400000000, 0.0000460100000000, -0.0000253200000000 ] - [ 0.0006071800000000, 0.0004937900000000, -0.0000466200000000 ] - [ 0.0006067900000000, -0.0005985100000000, -0.0000467000000000 ] - [ -0.0002822500000000, 0.0000775500000000, -0.0000299800000000 ] - [ 0.0001394400000000, -0.0000429500000000, 0.0000117800000000 ] - [ -0.0005588500000000, -0.0004663000000000, -0.0003217700000000 ] - [ 0.0002216100000000, 0.0000453400000000, 0.0000148800000000 ] - [ 0.0000657500000000, -0.0001458600000000, 0.0000215100000000 ] - [ 0.0000668400000000, 0.0002558400000000, 0.0000222800000000 ] - [ 0.0000655300000000, 0.0001908300000000, 0.0000066800000000 ] - [ 0.0000667600000000, -0.0000817200000000, 0.0000060300000000 ] - [ 0.0008547800000000, -0.0000758300000000, 0.0004033100000000 ] - [ 0.0006817800000000, 0.0004640600000000, -0.0009153300000000 ] - [ 0.0001599100000000, 0.0000424400000000, 0.0000170200000000 ] - [ -0.0000123200000000, -0.0000450800000000, -0.0000232700000000 ] - [ -0.0005430500000000, -0.0000534100000000, -0.0000320400000000 ] - [ 0.0003332700000000, -0.0000551400000000, 0.0000012700000000 ] - [ -0.0002207000000000, -0.0000555100000000, 0.0000269000000000 ] - [ 0.0001367200000000, -0.0000547900000000, -0.0000150100000000 ] - [ 0.0005713200000000, -0.0004655400000000, -0.0009212000000000 ] - [ 0.0007403000000000, 0.0000764700000000, 0.0003981000000000 ] - [ -0.0001219200000000, 0.0000449200000000, -0.0000225300000000 ] - [ 0.0000499900000000, -0.0000423000000000, 0.0000185900000000 ] - [ -0.0008151300000000, 0.0020065900000000, 0.0005134500000000 ] - [ 0.0005554500000000, -0.0002520300000000, -0.0000598700000000 ] - [ -0.0001017100000000, -0.0010502800000000, 0.0001655700000000 ] - [ 0.0002943900000000, 0.0001484100000000, -0.0000266200000000 ] - [ -0.0001725500000000, 0.0000725500000000, 0.0000521500000000 ] - [ 0.0001780100000000, -0.0000357100000000, -0.0000022800000000 ] - [ -0.0005914100000000, -0.0004556900000000, 0.0012389200000000 ] - [ 0.0006401000000000, 0.0001002900000000, -0.0000470000000000 ] - [ -0.0001733500000000, -0.0000724100000000, 0.0000521000000000 ] - [ 0.0001785700000000, 0.0000350200000000, -0.0000030600000000 ] - [ -0.0006021300000000, 0.0004569000000000, 0.0012424900000000 ] - [ 0.0006412700000000, -0.0000985800000000, -0.0000463900000000 ] - [ -0.0008300700000000, -0.0020121800000000, 0.0005133400000000 ] - [ 0.0005558400000000, 0.0002499300000000, -0.0000591900000000 ] - [ -0.0001021600000000, 0.0010499700000000, 0.0001655200000000 ] - [ 0.0002944500000000, -0.0001472700000000, -0.0000263700000000 ] - [ 0.0015499100000000, 0.0002048200000000, -0.0002670500000000 ] - [ -0.0003802600000000, 0.0001765100000000, -0.0001189800000000 ] - [ 0.0003736400000000, 0.0001540600000000, -0.0001397600000000 ] - [ -0.0001691200000000, 0.0001309200000000, -0.0001328700000000 ] - [ -0.0007559800000000, 0.0000723200000000, -0.0000077600000000 ] - [ 0.0103598300000000, 0.0028055300000000, 0.0022573300000000 ] - [ -0.0002169400000000, -0.0000170500000000, -0.0001291300000000 ] - [ -0.0000692000000000, 0.0000218000000000, -0.0001216200000000 ] - [ 0.0015401300000000, 0.0000578200000000, 0.0000006800000000 ] - [ -0.0003870800000000, 0.0000905900000000, 0.0001486300000000 ] - [ 0.0003652900000000, 0.0001130300000000, 0.0001287500000000 ] - [ -0.0001806400000000, 0.0001343600000000, 0.0001368700000000 ] - [ 0.0003488400000000, -0.0001542500000000, -0.0001142900000000 ] - [ -0.0000267700000000, 0.0000704700000000, -0.0001269300000000 ] - [ 0.0012628600000000, 0.0000998600000000, -0.0000141200000000 ] - [ -0.0001773800000000, -0.0000769200000000, -0.0000975600000000 ] - [ -0.0004533700000000, 0.0000713600000000, 0.0001602900000000 ] - [ 0.0000177900000000, -0.0002590100000000, -0.0002407600000000 ] - [ -0.0002133700000000, -0.0000419000000000, 0.0001365800000000 ] - [ -0.0000650500000000, 0.0000793600000000, 0.0000904800000000 ] - [ 0.0017380000000000, -0.0001573300000000, -0.0006241000000000 ] - [ -0.0004083600000000, -0.0000929900000000, -0.0001466200000000 ] - [ 0.0001777400000000, -0.0001331800000000, -0.0001414400000000 ] - [ -0.0001416200000000, -0.0001322600000000, -0.0001364500000000 ] - [ 0.0003208400000000, -0.0001106500000000, 0.0000612600000000 ] - [ -0.0000235400000000, 0.0000483100000000, 0.0001347700000000 ] - [ 0.0004314000000000, 0.0001922400000000, 0.0000600500000000 ] - [ -0.0000691400000000, -0.0000790300000000, 0.0001401500000000 ] - [ 0.0017523500000000, -0.0001081500000000, -0.0003646500000000 ] - [ -0.0003978200000000, -0.0001733400000000, 0.0001215200000000 ] - [ 0.0001867900000000, -0.0001324400000000, 0.0001268300000000 ] - [ -0.0001344000000000, -0.0001327200000000, 0.0001317200000000 ] - [ 0.0000121900000000, 0.0001953100000000, -0.0001250600000000 ] - [ -0.0000567900000000, 0.0000625400000000, -0.0001562500000000 ] - [ -0.0002985000000000, -0.0001168200000000, 0.0001105600000000 ] - [ -0.0003517400000000, 0.0003793400000000, -0.0003293800000000 ] - [ 0.0000562000000000, 0.0001011400000000, -0.0002071500000000 ] - [ -0.0002901400000000, -0.0000549600000000, -0.0001325000000000 ] - [ 0.0001680100000000, -0.0002021300000000, -0.0002088500000000 ] - [ -0.0003348500000000, 0.0000693900000000, -0.0001293200000000 ] - [ -0.0000650600000000, 0.0002034100000000, 0.0001122000000000 ] - [ 0.0000038400000000, 0.0000710900000000, 0.0001427800000000 ] - [ -0.0003631200000000, -0.0001163700000000, -0.0000626100000000 ] - [ -0.0003100800000000, 0.0003806400000000, 0.0003776900000000 ] - [ 0.0002870600000000, 0.0002703000000000, -0.0005127500000000 ] - [ -0.0001883800000000, -0.0000612600000000, -0.0001074200000000 ] - [ 0.0002010900000000, -0.0000699800000000, -0.0001777300000000 ] - [ 0.0000522600000000, 0.0000487000000000, -0.0001319400000000 ] - [ 0.0000843800000000, 0.0001642100000000, 0.0001540500000000 ] - [ -0.0002934800000000, -0.0000619000000000, 0.0001413500000000 ] - [ 0.0010114800000000, -0.0000561100000000, 0.0002635700000000 ] - [ -0.0004419400000000, 0.0000896600000000, 0.0001713200000000 ] - [ -0.0003477200000000, 0.0002827500000000, -0.0002174800000000 ] - [ -0.0001128600000000, -0.0004895300000000, -0.0000509500000000 ] - [ -0.0001944700000000, -0.0003086500000000, -0.0002047900000000 ] - [ -0.0000764500000000, 0.0000766500000000, -0.0000523800000000 ] - [ 0.0110497900000000, -0.0029711100000000, 0.0026547300000000 ] - [ -0.0004872100000000, -0.0000802100000000, 0.0002581600000000 ] - [ 0.0001966200000000, -0.0000308400000000, 0.0001466200000000 ] - [ 0.0000474200000000, 0.0000040700000000, 0.0001402000000000 ] - [ -0.0001046500000000, 0.0002249700000000, 0.0002181900000000 ] - [ -0.0003369400000000, -0.0005445800000000, 0.0000515600000000 ] - [ -0.0000631500000000, -0.0003422200000000, 0.0002170200000000 ] - [ -0.0001876700000000, 0.0000425700000000, 0.0000648400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0142928200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001151500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005794000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002059400000000, 0.0000000000000000 ] - [ -0.0001913000000000, 0.0007959600000000, 0.0001959800000000 ] - [ 0.0001383800000000, 0.0001049600000000, 0.0000238700000000 ] - [ 0.0005440500000000, 0.0006270800000000, -0.0010118700000000 ] - [ -0.0000184300000000, -0.0000671100000000, -0.0000273800000000 ] - [ -0.0001013300000000, 0.0002437300000000, 0.0000159000000000 ] - [ 0.0001013300000000, 0.0002437300000000, -0.0000159000000000 ] - [ 0.0005470800000000, -0.0004869000000000, -0.0000344900000000 ] - [ -0.0005470800000000, -0.0004869000000000, 0.0000344900000000 ] - [ 0.0001913000000000, 0.0007959600000000, -0.0001959800000000 ] - [ -0.0001383800000000, 0.0001049600000000, -0.0000238700000000 ] - [ -0.0005440500000000, 0.0006270800000000, 0.0010118700000000 ] - [ 0.0000184300000000, -0.0000671100000000, 0.0000273800000000 ] - [ -0.0001360800000000, 0.0001067900000000, -0.0000392600000000 ] - [ 0.0001360800000000, 0.0001067900000000, 0.0000392600000000 ] - [ 0.0002009400000000, 0.0001056600000000, 0.0000038400000000 ] - [ -0.0002009400000000, 0.0001056600000000, -0.0000038400000000 ] - [ -0.0001932200000000, -0.0002285400000000, -0.0001716700000000 ] - [ 0.0005443700000000, -0.0005030600000000, -0.0003876500000000 ] - [ 0.0001388200000000, 0.0001951000000000, 0.0000367700000000 ] - [ -0.0000189400000000, 0.0002762600000000, 0.0000591800000000 ] - [ 0.0000000000000000, -0.0005486700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001251700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002986000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000134200000000, 0.0000000000000000 ] - [ -0.0005443700000000, -0.0005030600000000, 0.0003876500000000 ] - [ 0.0001932200000000, -0.0002285400000000, 0.0001716700000000 ] - [ 0.0000189400000000, 0.0002762600000000, -0.0000591800000000 ] - [ -0.0001388200000000, 0.0001951000000000, -0.0000367700000000 ] - [ 0.0017276100000000, 0.0010762600000000, 0.0005860500000000 ] - [ -0.0002387500000000, -0.0000652100000000, 0.0000386900000000 ] - [ -0.0005075500000000, 0.0018436000000000, -0.0003121600000000 ] - [ 0.0002277900000000, 0.0001392500000000, -0.0000161600000000 ] - [ 0.0000892000000000, 0.0006652900000000, -0.0000115800000000 ] - [ -0.0000555300000000, 0.0002786400000000, 0.0000074500000000 ] - [ -0.0005703700000000, -0.0011123800000000, -0.0004388900000000 ] - [ 0.0001475600000000, -0.0003555000000000, -0.0000166700000000 ] - [ -0.0000892000000000, 0.0006652900000000, 0.0000115800000000 ] - [ 0.0000555300000000, 0.0002786400000000, -0.0000074500000000 ] - [ 0.0005703700000000, -0.0011123800000000, 0.0004388900000000 ] - [ -0.0001475600000000, -0.0003555000000000, 0.0000166700000000 ] - [ -0.0017276100000000, 0.0010762600000000, -0.0005860500000000 ] - [ 0.0002387500000000, -0.0000652100000000, -0.0000386900000000 ] - [ 0.0005075500000000, 0.0018436000000000, 0.0003121600000000 ] - [ -0.0002277900000000, 0.0001392500000000, 0.0000161600000000 ] - [ -0.0000363500000000, 0.0015896000000000, -0.0003305200000000 ] - [ 0.0000496000000000, 0.0001792600000000, -0.0001275700000000 ] - [ 0.0001036500000000, -0.0003974900000000, -0.0002206500000000 ] - [ -0.0000110800000000, 0.0000662100000000, -0.0001443600000000 ] - [ 0.0000120700000000, 0.0002745500000000, -0.0001708600000000 ] - [ 0.0027869900000000, 0.0022515900000000, 0.0006515400000000 ] - [ -0.0001728600000000, -0.0002083800000000, -0.0001268000000000 ] - [ -0.0000665300000000, -0.0003960700000000, -0.0001389600000000 ] - [ 0.0000363500000000, 0.0015896000000000, 0.0003305200000000 ] - [ -0.0000496000000000, 0.0001792600000000, 0.0001275700000000 ] - [ -0.0001036500000000, -0.0003974900000000, 0.0002206500000000 ] - [ 0.0000110800000000, 0.0000662100000000, 0.0001443600000000 ] - [ 0.0000031500000000, -0.0006350400000000, -0.0001419700000000 ] - [ 0.0001838000000000, -0.0001198300000000, -0.0001469900000000 ] - [ -0.0002296400000000, 0.0007393300000000, -0.0003500800000000 ] - [ 0.0000345200000000, 0.0000971400000000, -0.0001114000000000 ] - [ -0.0000439000000000, 0.0001762400000000, 0.0001245300000000 ] - [ -0.0002531600000000, 0.0004548000000000, -0.0000704700000000 ] - [ -0.0001855100000000, -0.0001519400000000, 0.0001337000000000 ] - [ -0.0000789300000000, -0.0003000100000000, 0.0001905100000000 ] - [ -0.0000694500000000, 0.0012053600000000, -0.0003937300000000 ] - [ -0.0000250600000000, 0.0000173200000000, -0.0001377400000000 ] - [ -0.0000232300000000, -0.0005228400000000, -0.0001486900000000 ] - [ 0.0000037200000000, -0.0002540300000000, -0.0001334700000000 ] - [ -0.0000221400000000, -0.0003202800000000, 0.0000403400000000 ] - [ 0.0001733600000000, -0.0000796400000000, 0.0001375800000000 ] - [ 0.0003412200000000, -0.0000831500000000, 0.0003338800000000 ] - [ 0.0000720500000000, 0.0000417600000000, 0.0001334500000000 ] - [ 0.0000694500000000, 0.0012053600000000, 0.0003937300000000 ] - [ 0.0000250600000000, 0.0000173200000000, 0.0001377400000000 ] - [ 0.0000232300000000, -0.0005228400000000, 0.0001486900000000 ] - [ -0.0000037200000000, -0.0002540300000000, 0.0001334700000000 ] - [ 0.0001232000000000, -0.0000984900000000, -0.0001446200000000 ] - [ -0.0000469600000000, -0.0000857400000000, -0.0001410700000000 ] - [ -0.0003397000000000, 0.0004814400000000, -0.0000538100000000 ] - [ 0.0001997300000000, 0.0004093500000000, -0.0001146100000000 ] - [ 0.0000221400000000, -0.0003202800000000, -0.0000403400000000 ] - [ -0.0001733600000000, -0.0000796400000000, -0.0001375800000000 ] - [ -0.0003412200000000, -0.0000831500000000, -0.0003338800000000 ] - [ -0.0000720500000000, 0.0000417600000000, -0.0001334500000000 ] - [ 0.0000469600000000, -0.0000857400000000, 0.0001410700000000 ] - [ -0.0001232000000000, -0.0000984900000000, 0.0001446200000000 ] - [ -0.0001997300000000, 0.0004093500000000, 0.0001146100000000 ] - [ 0.0003397000000000, 0.0004814400000000, 0.0000538100000000 ] - [ 0.0002531600000000, 0.0004548000000000, 0.0000704700000000 ] - [ 0.0000439000000000, 0.0001762400000000, -0.0001245300000000 ] - [ 0.0000789300000000, -0.0003000100000000, -0.0001905100000000 ] - [ 0.0001855100000000, -0.0001519400000000, -0.0001337000000000 ] - [ -0.0000031500000000, -0.0006350400000000, 0.0001419700000000 ] - [ -0.0001838000000000, -0.0001198300000000, 0.0001469900000000 ] - [ 0.0002296400000000, 0.0007393300000000, 0.0003500800000000 ] - [ -0.0000345200000000, 0.0000971400000000, 0.0001114000000000 ] - [ 0.0002880400000000, -0.0002325100000000, -0.0000816600000000 ] - [ -0.0003663000000000, -0.0002173700000000, -0.0000324000000000 ] - [ -0.0003779600000000, -0.0002266200000000, -0.0002099900000000 ] - [ 0.0003669100000000, -0.0003021900000000, -0.0002126300000000 ] - [ -0.0027869900000000, 0.0022515900000000, -0.0006515400000000 ] - [ -0.0000120700000000, 0.0002745500000000, 0.0001708600000000 ] - [ 0.0000665300000000, -0.0003960700000000, 0.0001389600000000 ] - [ 0.0001728600000000, -0.0002083800000000, 0.0001268000000000 ] - [ 0.0003663000000000, -0.0002173700000000, 0.0000324000000000 ] - [ -0.0002880400000000, -0.0002325100000000, 0.0000816600000000 ] - [ -0.0003669100000000, -0.0003021900000000, 0.0002126300000000 ] - [ 0.0003779600000000, -0.0002266200000000, 0.0002099900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0143539500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002394500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004544600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000814400000000, 0.0000000000000000 ] - [ 0.0003169200000000, -0.0007986000000000, -0.0001961400000000 ] - [ -0.0000147300000000, -0.0001042900000000, -0.0000237700000000 ] - [ -0.0004168800000000, -0.0006251500000000, 0.0010040100000000 ] - [ 0.0001423000000000, 0.0000672700000000, 0.0000275800000000 ] - [ 0.0001017800000000, -0.0003665600000000, -0.0000159400000000 ] - [ -0.0001017800000000, -0.0003665600000000, 0.0000159400000000 ] - [ -0.0005461500000000, 0.0003604600000000, 0.0000339100000000 ] - [ 0.0005461500000000, 0.0003604600000000, -0.0000339100000000 ] - [ -0.0003169200000000, -0.0007986000000000, 0.0001961400000000 ] - [ 0.0000147300000000, -0.0001042900000000, 0.0000237700000000 ] - [ 0.0004168800000000, -0.0006251500000000, -0.0010040100000000 ] - [ -0.0001423000000000, 0.0000672700000000, -0.0000275800000000 ] - [ 0.0001362800000000, 0.0000187500000000, 0.0000392100000000 ] - [ -0.0001362800000000, 0.0000187500000000, -0.0000392100000000 ] - [ -0.0002001900000000, 0.0000176000000000, -0.0000038700000000 ] - [ 0.0002001900000000, 0.0000176000000000, 0.0000038700000000 ] - [ 0.0003152900000000, 0.0002295500000000, 0.0001708000000000 ] - [ -0.0004170600000000, 0.0005073900000000, 0.0003847900000000 ] - [ -0.0000144400000000, -0.0001946400000000, -0.0000371000000000 ] - [ 0.0001419800000000, -0.0002755500000000, -0.0000593000000000 ] - [ 0.0000000000000000, 0.0004303900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000024700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004220300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001370700000000, 0.0000000000000000 ] - [ 0.0004170600000000, 0.0005073900000000, -0.0003847900000000 ] - [ -0.0003152900000000, 0.0002295500000000, -0.0001708000000000 ] - [ -0.0001419800000000, -0.0002755500000000, 0.0000593000000000 ] - [ 0.0000144400000000, -0.0001946400000000, 0.0000371000000000 ] - [ -0.0017367000000000, -0.0010701400000000, -0.0005880400000000 ] - [ 0.0002387500000000, 0.0000673400000000, -0.0000388500000000 ] - [ 0.0005057800000000, -0.0018335200000000, 0.0003103600000000 ] - [ -0.0002269500000000, -0.0001392300000000, 0.0000161200000000 ] - [ -0.0000902700000000, -0.0006640400000000, 0.0000117900000000 ] - [ 0.0000561600000000, -0.0002776300000000, -0.0000072900000000 ] - [ 0.0005771200000000, 0.0011055500000000, 0.0004409200000000 ] - [ -0.0001484700000000, 0.0003550800000000, 0.0000164600000000 ] - [ 0.0000902700000000, -0.0006640400000000, -0.0000117900000000 ] - [ -0.0000561600000000, -0.0002776300000000, 0.0000072900000000 ] - [ -0.0005771200000000, 0.0011055500000000, -0.0004409200000000 ] - [ 0.0001484700000000, 0.0003550800000000, -0.0000164600000000 ] - [ 0.0017367000000000, -0.0010701400000000, 0.0005880400000000 ] - [ -0.0002387500000000, 0.0000673400000000, 0.0000388500000000 ] - [ -0.0005057800000000, -0.0018335200000000, -0.0003103600000000 ] - [ 0.0002269500000000, -0.0001392300000000, -0.0000161200000000 ] - [ 0.0000380600000000, -0.0014387600000000, 0.0001285300000000 ] - [ -0.0000358200000000, 0.0000829400000000, -0.0001409500000000 ] - [ -0.0000931700000000, 0.0006592800000000, -0.0000480500000000 ] - [ 0.0000251200000000, 0.0001961300000000, -0.0001241900000000 ] - [ -0.0002724200000000, -0.0002876500000000, -0.0000979700000000 ] - [ -0.0030698800000000, -0.0022534600000000, -0.0009269000000000 ] - [ -0.0000894800000000, 0.0001946000000000, -0.0001417400000000 ] - [ -0.0001954100000000, 0.0003861300000000, -0.0001288700000000 ] - [ -0.0000380600000000, -0.0014387600000000, -0.0001285300000000 ] - [ 0.0000358200000000, 0.0000829400000000, 0.0001409500000000 ] - [ 0.0000931700000000, 0.0006592800000000, 0.0000480500000000 ] - [ -0.0000251200000000, 0.0001961300000000, 0.0001241900000000 ] - [ 0.0002594000000000, 0.0006505600000000, -0.0001265700000000 ] - [ 0.0000779800000000, 0.0001337200000000, -0.0001214900000000 ] - [ 0.0004319900000000, -0.0006366000000000, 0.0000542200000000 ] - [ 0.0002270100000000, -0.0000817600000000, -0.0001573300000000 ] - [ -0.0002178500000000, -0.0001660000000000, 0.0001434100000000 ] - [ -0.0000092900000000, -0.0004411400000000, 0.0003387200000000 ] - [ -0.0000763800000000, 0.0001674900000000, 0.0001352100000000 ] - [ -0.0001820200000000, 0.0003162300000000, 0.0000790000000000 ] - [ 0.0000532600000000, -0.0014672800000000, 0.0001335400000000 ] - [ 0.0000143000000000, -0.0002793100000000, -0.0001304500000000 ] - [ 0.0000075500000000, 0.0002616700000000, -0.0001200800000000 ] - [ -0.0000186700000000, -0.0000069800000000, -0.0001354500000000 ] - [ 0.0002845200000000, 0.0003047500000000, 0.0002290100000000 ] - [ 0.0000880400000000, 0.0000649300000000, 0.0001313600000000 ] - [ -0.0000796100000000, 0.0000704400000000, -0.0000629500000000 ] - [ 0.0001908200000000, -0.0000508400000000, 0.0001344900000000 ] - [ -0.0000532600000000, -0.0014672800000000, -0.0001335400000000 ] - [ -0.0000143000000000, -0.0002793100000000, 0.0001304500000000 ] - [ -0.0000075500000000, 0.0002616700000000, 0.0001200800000000 ] - [ 0.0000186700000000, -0.0000069800000000, 0.0001354500000000 ] - [ -0.0001090100000000, 0.0003603900000000, -0.0001241900000000 ] - [ 0.0000631600000000, 0.0003472200000000, -0.0001278800000000 ] - [ 0.0003512000000000, -0.0002162800000000, -0.0002142600000000 ] - [ -0.0001839700000000, -0.0001458200000000, -0.0001543800000000 ] - [ -0.0002845200000000, 0.0003047500000000, -0.0002290100000000 ] - [ -0.0000880400000000, 0.0000649300000000, -0.0001313600000000 ] - [ 0.0000796100000000, 0.0000704400000000, 0.0000629500000000 ] - [ -0.0001908200000000, -0.0000508400000000, -0.0001344900000000 ] - [ -0.0000631600000000, 0.0003472200000000, 0.0001278800000000 ] - [ 0.0001090100000000, 0.0003603900000000, 0.0001241900000000 ] - [ 0.0001839700000000, -0.0001458200000000, 0.0001543800000000 ] - [ -0.0003512000000000, -0.0002162800000000, 0.0002142600000000 ] - [ 0.0000092900000000, -0.0004411400000000, -0.0003387200000000 ] - [ 0.0002178500000000, -0.0001660000000000, -0.0001434100000000 ] - [ 0.0001820200000000, 0.0003162300000000, -0.0000790000000000 ] - [ 0.0000763800000000, 0.0001674900000000, -0.0001352100000000 ] - [ -0.0002594000000000, 0.0006505600000000, 0.0001265700000000 ] - [ -0.0000779800000000, 0.0001337200000000, 0.0001214900000000 ] - [ -0.0004319900000000, -0.0006366000000000, -0.0000542200000000 ] - [ -0.0002270100000000, -0.0000817600000000, 0.0001573300000000 ] - [ -0.0003018900000000, -0.0000302100000000, -0.0001868900000000 ] - [ 0.0003536800000000, -0.0000454800000000, -0.0002362300000000 ] - [ 0.0003658100000000, -0.0000352100000000, -0.0000583600000000 ] - [ -0.0003795000000000, 0.0000410700000000, -0.0000565200000000 ] - [ 0.0030698800000000, -0.0022534600000000, 0.0009269000000000 ] - [ 0.0002724200000000, -0.0002876500000000, 0.0000979700000000 ] - [ 0.0001954100000000, 0.0003861300000000, 0.0001288700000000 ] - [ 0.0000894800000000, 0.0001946000000000, 0.0001417400000000 ] - [ -0.0003536800000000, -0.0000454800000000, 0.0002362300000000 ] - [ 0.0003018900000000, -0.0000302100000000, 0.0001868900000000 ] - [ 0.0003795000000000, 0.0000410700000000, 0.0000565200000000 ] - [ -0.0003658100000000, -0.0000352100000000, 0.0000583600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0051905900000000, 0.0000370900000000, -0.0174049200000000 ] - [ 0.0000230800000000, 0.0000531800000000, -0.0000249500000000 ] - [ -0.0000490700000000, 0.0000531000000000, -0.0000767400000000 ] - [ 0.0000136600000000, 0.0000521700000000, -0.0000062800000000 ] - [ -0.0001179400000000, 0.0004003500000000, 0.0000956600000000 ] - [ 0.0000897800000000, 0.0000169600000000, 0.0000056600000000 ] - [ -0.0003328300000000, -0.0009171900000000, 0.0002498000000000 ] - [ 0.0001123500000000, -0.0000227200000000, -0.0000039300000000 ] - [ 0.0000257500000000, -0.0000684600000000, -0.0000504300000000 ] - [ 0.0000260100000000, -0.0000372300000000, -0.0000507300000000 ] - [ 0.0000460500000000, -0.0000189600000000, -0.0002169400000000 ] - [ 0.0000483700000000, -0.0000868100000000, -0.0002175100000000 ] - [ -0.0002232600000000, -0.0004015400000000, 0.0000950600000000 ] - [ -0.0000162900000000, -0.0000173900000000, 0.0000059800000000 ] - [ -0.0004398300000000, 0.0009201700000000, 0.0002459000000000 ] - [ 0.0000071600000000, 0.0000225700000000, -0.0000051900000000 ] - [ 0.0000074400000000, 0.0000487200000000, 0.0000948500000000 ] - [ 0.0000071500000000, 0.0000572200000000, 0.0000959200000000 ] - [ 0.0000224900000000, 0.0000924300000000, 0.0000953200000000 ] - [ 0.0000220600000000, 0.0000135000000000, 0.0000947000000000 ] - [ 0.0002476900000000, -0.0000289800000000, 0.0000945800000000 ] - [ -0.0009567700000000, -0.0003216700000000, 0.0002466300000000 ] - [ 0.0000763700000000, 0.0000118500000000, 0.0000059800000000 ] - [ 0.0000247500000000, 0.0000153100000000, -0.0000056100000000 ] - [ 0.0000317500000000, -0.0000564800000000, 0.0010253600000000 ] - [ -0.0000020100000000, -0.0000527600000000, 0.0000327200000000 ] - [ -0.0000276000000000, -0.0000524800000000, 0.0001294200000000 ] - [ 0.0000138400000000, -0.0000527400000000, 0.0000066400000000 ] - [ -0.0010595200000000, 0.0003211900000000, 0.0002492300000000 ] - [ 0.0001444700000000, 0.0000298500000000, 0.0000957000000000 ] - [ -0.0000803100000000, -0.0000148200000000, -0.0000051300000000 ] - [ -0.0000294700000000, -0.0000112000000000, 0.0000071300000000 ] - [ 0.0005458600000000, 0.0007839700000000, -0.0004864100000000 ] - [ -0.0000136900000000, 0.0000067800000000, -0.0000874200000000 ] - [ 0.0000807000000000, -0.0004250700000000, -0.0000046800000000 ] - [ -0.0000121900000000, 0.0000007100000000, -0.0000267700000000 ] - [ 0.0000029000000000, 0.0000170100000000, 0.0000658100000000 ] - [ 0.0000027700000000, 0.0000046400000000, 0.0000114200000000 ] - [ 0.0012311100000000, -0.0004877000000000, 0.0020931700000000 ] - [ -0.0000388600000000, -0.0000271200000000, 0.0000815000000000 ] - [ 0.0000029200000000, -0.0000171400000000, 0.0000654100000000 ] - [ 0.0000025200000000, -0.0000046200000000, 0.0000110400000000 ] - [ 0.0012485800000000, 0.0004930500000000, 0.0020862900000000 ] - [ -0.0000397700000000, 0.0000268700000000, 0.0000811100000000 ] - [ 0.0005452800000000, -0.0007774200000000, -0.0004912300000000 ] - [ -0.0000139700000000, -0.0000068300000000, -0.0000877600000000 ] - [ 0.0000798100000000, 0.0004199000000000, -0.0000059100000000 ] - [ -0.0000123400000000, -0.0000002000000000, -0.0000270300000000 ] - [ -0.0001049200000000, -0.0001720400000000, 0.0009396100000000 ] - [ -0.0000471600000000, 0.0001433800000000, -0.0001199200000000 ] - [ 0.0000260600000000, -0.0000184300000000, -0.0000458400000000 ] - [ -0.0000270400000000, 0.0001305900000000, -0.0001262300000000 ] - [ -0.0001551600000000, 0.0000093500000000, 0.0000237500000000 ] - [ 0.0025538100000000, 0.0008601700000000, 0.0010572500000000 ] - [ -0.0001429100000000, -0.0000030500000000, -0.0001229500000000 ] - [ -0.0001323800000000, 0.0000075300000000, -0.0001095500000000 ] - [ -0.0001030000000000, 0.0004014300000000, 0.0011883000000000 ] - [ -0.0000579700000000, 0.0001230400000000, 0.0001491100000000 ] - [ 0.0000160100000000, 0.0002848200000000, 0.0002224600000000 ] - [ -0.0000302200000000, 0.0001371900000000, 0.0001416600000000 ] - [ 0.0001300900000000, -0.0001075100000000, -0.0000052900000000 ] - [ 0.0001165300000000, 0.0000057000000000, -0.0001191300000000 ] - [ 0.0002693400000000, 0.0000009300000000, 0.0006314300000000 ] - [ 0.0001050900000000, 0.0000005000000000, -0.0001130300000000 ] - [ -0.0000725300000000, 0.0000101100000000, 0.0000209800000000 ] - [ -0.0003667300000000, -0.0002399200000000, -0.0004894000000000 ] - [ -0.0001410000000000, -0.0000030300000000, 0.0001230800000000 ] - [ -0.0001292600000000, 0.0000274500000000, 0.0000935700000000 ] - [ -0.0004367600000000, -0.0005504800000000, 0.0036795500000000 ] - [ -0.0000618300000000, -0.0001270900000000, -0.0001507000000000 ] - [ 0.0000002100000000, -0.0001615800000000, -0.0001667300000000 ] - [ -0.0000215800000000, -0.0001345100000000, -0.0001389300000000 ] - [ 0.0001058500000000, -0.0000698000000000, -0.0000211800000000 ] - [ 0.0001225300000000, -0.0000037200000000, 0.0001222200000000 ] - [ 0.0000708900000000, 0.0002368400000000, -0.0002691800000000 ] - [ 0.0001111600000000, -0.0000047700000000, 0.0001114600000000 ] - [ -0.0004539900000000, 0.0003204500000000, 0.0042347100000000 ] - [ -0.0000498200000000, -0.0001386900000000, 0.0001187900000000 ] - [ 0.0000097900000000, -0.0001043700000000, 0.0001027000000000 ] - [ -0.0000121300000000, -0.0001318400000000, 0.0001298700000000 ] - [ 0.0000471900000000, 0.0001178900000000, -0.0001470400000000 ] - [ -0.0000103700000000, 0.0001179800000000, -0.0001540900000000 ] - [ 0.0003320800000000, 0.0002554000000000, -0.0003606200000000 ] - [ -0.0002046800000000, 0.0002076200000000, -0.0001833200000000 ] - [ -0.0001609100000000, 0.0000615300000000, -0.0002902200000000 ] - [ -0.0001441500000000, -0.0000055700000000, -0.0001464400000000 ] - [ -0.0001964000000000, -0.0002536900000000, -0.0005371500000000 ] - [ -0.0001545600000000, -0.0000065000000000, -0.0001582200000000 ] - [ -0.0000202100000000, 0.0001485700000000, 0.0001150700000000 ] - [ 0.0000377600000000, 0.0001487300000000, 0.0001220100000000 ] - [ -0.0002175700000000, 0.0000584900000000, 0.0000873700000000 ] - [ 0.0003225300000000, 0.0000102700000000, -0.0000895100000000 ] - [ -0.0001064800000000, 0.0002554200000000, -0.0007582800000000 ] - [ 0.0001940200000000, 0.0000018900000000, -0.0002483200000000 ] - [ 0.0001372100000000, -0.0000175000000000, -0.0001749900000000 ] - [ 0.0001253800000000, 0.0000120600000000, -0.0001460600000000 ] - [ -0.0001375600000000, 0.0001121300000000, 0.0002625000000000 ] - [ -0.0001497400000000, 0.0000047400000000, 0.0001502000000000 ] - [ 0.0000073100000000, 0.0000202000000000, 0.0008998400000000 ] - [ -0.0001631800000000, 0.0000032500000000, 0.0001549300000000 ] - [ -0.0001191300000000, -0.0000276400000000, -0.0001402500000000 ] - [ 0.0001130500000000, -0.0000276200000000, 0.0000058400000000 ] - [ -0.0000803700000000, -0.0001730500000000, -0.0001231700000000 ] - [ 0.0001231100000000, -0.0001716500000000, -0.0000686600000000 ] - [ 0.0028258800000000, -0.0008663400000000, 0.0013089600000000 ] - [ 0.0001106000000000, -0.0000197700000000, 0.0002937000000000 ] - [ 0.0001338000000000, -0.0000184400000000, 0.0001598100000000 ] - [ 0.0001245100000000, -0.0000003600000000, 0.0001450000000000 ] - [ 0.0001230200000000, -0.0002383000000000, 0.0002751600000000 ] - [ -0.0001151000000000, -0.0002407200000000, 0.0001272300000000 ] - [ 0.0001263900000000, -0.0000961200000000, 0.0001981300000000 ] - [ -0.0000707700000000, -0.0000926600000000, 0.0001457600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008288800000000, 0.0017957900000000, 0.0005464100000000 ] - [ 0.0005560100000000, -0.0001750400000000, -0.0000130700000000 ] - [ -0.0001052600000000, -0.0004401000000000, 0.0000795800000000 ] - [ 0.0002944800000000, 0.0002883300000000, -0.0000117700000000 ] - [ 0.0011314100000000, -0.0020147900000000, -0.0007817900000000 ] - [ 0.0018936800000000, 0.0010447400000000, 0.0004202600000000 ] - [ -0.0000053400000000, 0.0002513900000000, -0.0000069400000000 ] - [ 0.0002027100000000, -0.0001477200000000, -0.0000002100000000 ] - [ 0.0005547800000000, -0.0003020300000000, 0.0000141700000000 ] - [ -0.0008164700000000, 0.0016681300000000, -0.0005444700000000 ] - [ 0.0002939400000000, 0.0001657400000000, 0.0000128000000000 ] - [ -0.0000987700000000, -0.0005725500000000, -0.0000811000000000 ] - [ -0.0011733200000000, -0.0004556600000000, 0.0004877200000000 ] - [ 0.0006018700000000, 0.0000720200000000, -0.0000170000000000 ] - [ -0.0004187100000000, 0.0000992600000000, 0.0000269800000000 ] - [ 0.0002164500000000, -0.0000351600000000, -0.0000047300000000 ] - [ 0.0006400700000000, -0.0000863500000000, -0.0000400100000000 ] - [ -0.0005897100000000, 0.0006371600000000, 0.0012388600000000 ] - [ 0.0001778400000000, 0.0001183500000000, 0.0000024300000000 ] - [ -0.0001721600000000, -0.0000276400000000, 0.0000027600000000 ] - [ 0.0007270700000000, 0.0000731600000000, 0.0000172000000000 ] - [ -0.0010436300000000, -0.0004569700000000, -0.0004928700000000 ] - [ 0.0003405200000000, -0.0000357600000000, 0.0000042600000000 ] - [ -0.0002924800000000, 0.0000993200000000, -0.0000273300000000 ] - [ -0.0006040600000000, 0.0005108600000000, -0.0012407800000000 ] - [ 0.0006406800000000, -0.0002095900000000, 0.0000384200000000 ] - [ -0.0001738600000000, -0.0001517600000000, -0.0000028900000000 ] - [ 0.0001786000000000, -0.0000070800000000, -0.0000032000000000 ] - [ 0.0017832900000000, 0.0010555800000000, -0.0004246200000000 ] - [ 0.0010154400000000, -0.0020038000000000, 0.0007798100000000 ] - [ 0.0000758200000000, -0.0001480700000000, 0.0000008600000000 ] - [ -0.0001273200000000, 0.0002502900000000, 0.0000075600000000 ] - [ -0.0334555000000000, -0.0000023700000000, 0.0001351400000000 ] - [ 0.0018173400000000, 0.0000185900000000, 0.0000005200000000 ] - [ -0.0004496300000000, -0.0000188200000000, 0.0000002200000000 ] - [ 0.0004127200000000, 0.0000000800000000, 0.0000002100000000 ] - [ -0.0015873600000000, -0.0003297900000000, -0.0001467600000000 ] - [ 0.0009504900000000, 0.0000509700000000, 0.0000086300000000 ] - [ -0.0015937000000000, -0.0003428600000000, 0.0001513000000000 ] - [ 0.0009524000000000, 0.0000539100000000, -0.0000092300000000 ] - [ 0.0002289900000000, -0.0006749600000000, -0.0000715000000000 ] - [ 0.0001077300000000, 0.0006723900000000, 0.0000425200000000 ] - [ 0.0001031300000000, 0.0006753300000000, -0.0000436600000000 ] - [ 0.0002342100000000, -0.0006729000000000, 0.0000704000000000 ] - [ 0.0021440900000000, -0.0003383800000000, 0.0017198700000000 ] - [ 0.0021447800000000, -0.0003342600000000, -0.0017035900000000 ] - [ 0.0000379100000000, 0.0000530500000000, 0.0000281300000000 ] - [ 0.0000406700000000, 0.0000518300000000, -0.0000283700000000 ] - [ 0.0006556500000000, -0.0003463300000000, -0.0030782600000000 ] - [ -0.0008407500000000, 0.0002416600000000, -0.0000719600000000 ] - [ 0.0002310300000000, 0.0001880700000000, -0.0001552800000000 ] - [ -0.0002068400000000, 0.0001001400000000, -0.0001277700000000 ] - [ -0.0008182400000000, -0.0000406900000000, -0.0002369200000000 ] - [ 0.0038916000000000, -0.0018561400000000, -0.0003472900000000 ] - [ -0.0004092300000000, 0.0000446900000000, -0.0001366800000000 ] - [ 0.0003306500000000, 0.0000012000000000, -0.0001522000000000 ] - [ 0.0104261200000000, 0.0020880700000000, -0.0012652700000000 ] - [ -0.0015055300000000, 0.0003512700000000, 0.0001854600000000 ] - [ 0.0001486000000000, 0.0002114900000000, 0.0001426700000000 ] - [ -0.0001746500000000, 0.0000817800000000, 0.0001369300000000 ] - [ 0.0041398400000000, -0.0018585300000000, 0.0000804300000000 ] - [ -0.0005548800000000, -0.0000250100000000, -0.0000327100000000 ] - [ 0.0005950300000000, 0.0000169500000000, -0.0001158800000000 ] - [ -0.0001478200000000, 0.0000562400000000, -0.0001317200000000 ] - [ -0.0008147900000000, -0.0000067000000000, 0.0002378300000000 ] - [ 0.0023489600000000, 0.0007590300000000, -0.0006253000000000 ] - [ -0.0003717100000000, 0.0000028900000000, 0.0001395200000000 ] - [ 0.0001644200000000, 0.0000229200000000, 0.0001338500000000 ] - [ 0.0005028700000000, -0.0013914900000000, 0.0003034600000000 ] - [ -0.0006691500000000, 0.0001720200000000, -0.0002108600000000 ] - [ 0.0002466900000000, 0.0004263000000000, 0.0000625300000000 ] - [ -0.0003362700000000, -0.0004563200000000, -0.0002132300000000 ] - [ 0.0026167700000000, 0.0007333300000000, 0.0008756400000000 ] - [ -0.0005512100000000, -0.0000187100000000, 0.0000318700000000 ] - [ 0.0004276100000000, 0.0000116800000000, 0.0001341400000000 ] - [ -0.0001103100000000, -0.0000106900000000, 0.0001289500000000 ] - [ 0.0006565300000000, -0.0005516800000000, 0.0000403300000000 ] - [ -0.0004599300000000, 0.0000035000000000, 0.0001414300000000 ] - [ 0.0003191700000000, 0.0001269000000000, 0.0000933500000000 ] - [ -0.0003492800000000, -0.0002752000000000, 0.0001344800000000 ] - [ -0.0006552800000000, 0.0004359300000000, -0.0000570200000000 ] - [ 0.0005042800000000, -0.0011225500000000, -0.0005685100000000 ] - [ -0.0003229000000000, -0.0001977000000000, -0.0000541200000000 ] - [ 0.0002526500000000, 0.0006897100000000, -0.0003318600000000 ] - [ -0.0003005100000000, 0.0005101800000000, 0.0000957600000000 ] - [ -0.0006041700000000, -0.0003693700000000, -0.0003012200000000 ] - [ -0.0000766800000000, -0.0001524300000000, -0.0001399900000000 ] - [ -0.0002196600000000, 0.0001151100000000, -0.0001294300000000 ] - [ -0.0004720200000000, 0.0002669400000000, 0.0001269900000000 ] - [ 0.0006384500000000, -0.0002899800000000, 0.0002276900000000 ] - [ -0.0003622400000000, -0.0000145600000000, 0.0001339800000000 ] - [ 0.0003030500000000, 0.0003905800000000, 0.0001757100000000 ] - [ -0.0003405500000000, -0.0003575900000000, 0.0000357800000000 ] - [ -0.0000433600000000, 0.0005212100000000, -0.0003623800000000 ] - [ 0.0000439100000000, 0.0001284900000000, -0.0001385800000000 ] - [ 0.0001836200000000, -0.0001382500000000, -0.0001280200000000 ] - [ -0.0006671100000000, 0.0011463000000000, -0.0004237600000000 ] - [ -0.0009088600000000, -0.0007759600000000, 0.0005913100000000 ] - [ -0.0001515100000000, -0.0003483900000000, 0.0001009200000000 ] - [ -0.0002499000000000, 0.0002128900000000, 0.0001523700000000 ] - [ -0.0008542700000000, -0.0000193000000000, -0.0001972200000000 ] - [ 0.0006143100000000, -0.0006106200000000, 0.0028094900000000 ] - [ -0.0002201500000000, -0.0001621900000000, -0.0001406400000000 ] - [ 0.0002161100000000, -0.0000726400000000, -0.0001127300000000 ] - [ -0.0006488800000000, -0.0007949400000000, -0.0003287900000000 ] - [ -0.0004094000000000, 0.0011248900000000, 0.0006889200000000 ] - [ 0.0000143500000000, 0.0001995000000000, 0.0001161400000000 ] - [ 0.0001085600000000, -0.0003611300000000, 0.0001672900000000 ] - [ -0.0014993800000000, 0.0000936600000000, 0.0000819500000000 ] - [ 0.0097844700000000, 0.0016583400000000, 0.0014113900000000 ] - [ -0.0001606500000000, -0.0001809700000000, 0.0001309700000000 ] - [ 0.0001597400000000, -0.0000496600000000, 0.0001249400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005108200000000, 0.0006408700000000, -0.0004923000000000 ] - [ -0.0000597800000000, 0.0000934500000000, -0.0000872000000000 ] - [ 0.0001637400000000, -0.0002537800000000, -0.0000055500000000 ] - [ -0.0000263900000000, 0.0000386400000000, -0.0000268000000000 ] - [ -0.0005333600000000, 0.0005153800000000, -0.0004850400000000 ] - [ 0.0003688400000000, 0.0001667700000000, -0.0000039500000000 ] - [ 0.0000165200000000, -0.0000596200000000, -0.0000864400000000 ] - [ 0.0000714800000000, -0.0000265800000000, -0.0000263100000000 ] - [ 0.0000597800000000, -0.0000934500000000, -0.0000872000000000 ] - [ -0.0005108200000000, -0.0006408700000000, -0.0004923000000000 ] - [ 0.0000263900000000, -0.0000386400000000, -0.0000268000000000 ] - [ -0.0001637400000000, 0.0002537800000000, -0.0000055500000000 ] - [ 0.0003871900000000, -0.0012461500000000, 0.0020885700000000 ] - [ -0.0000435400000000, -0.0000524400000000, 0.0000652300000000 ] - [ -0.0000386400000000, 0.0000469900000000, 0.0000803100000000 ] - [ -0.0000619000000000, 0.0000028200000000, 0.0000110100000000 ] - [ -0.0000458300000000, 0.0000711600000000, 0.0000814100000000 ] - [ 0.0012361900000000, 0.0004930000000000, 0.0020902800000000 ] - [ -0.0000027200000000, 0.0000477600000000, 0.0000109000000000 ] - [ 0.0000520800000000, 0.0000667000000000, 0.0000651700000000 ] - [ 0.0000435400000000, 0.0000524400000000, 0.0000652300000000 ] - [ -0.0003871900000000, 0.0012461500000000, 0.0020885700000000 ] - [ 0.0000619000000000, -0.0000028200000000, 0.0000110100000000 ] - [ 0.0000386400000000, -0.0000469900000000, 0.0000803100000000 ] - [ -0.0012361900000000, -0.0004930000000000, 0.0020902800000000 ] - [ 0.0000458300000000, -0.0000711600000000, 0.0000814100000000 ] - [ -0.0000520800000000, -0.0000667000000000, 0.0000651700000000 ] - [ 0.0000027200000000, -0.0000477600000000, 0.0000109000000000 ] - [ -0.0003688400000000, -0.0001667700000000, -0.0000039500000000 ] - [ 0.0005333600000000, -0.0005153800000000, -0.0004850400000000 ] - [ -0.0000714800000000, 0.0000265800000000, -0.0000263100000000 ] - [ -0.0000165200000000, 0.0000596200000000, -0.0000864400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072030400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001283700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001276800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000165300000000 ] - [ 0.0001479100000000, 0.0017065800000000, -0.0005634700000000 ] - [ -0.0000088400000000, 0.0000281800000000, 0.0000154400000000 ] - [ -0.0001479100000000, -0.0017065800000000, -0.0005634700000000 ] - [ 0.0000088400000000, -0.0000281800000000, 0.0000154400000000 ] - [ 0.0000717500000000, 0.0000418200000000, 0.0002248100000000 ] - [ -0.0000442400000000, 0.0000698700000000, 0.0002247400000000 ] - [ 0.0000442400000000, -0.0000698700000000, 0.0002247400000000 ] - [ -0.0000717500000000, -0.0000418200000000, 0.0002248100000000 ] - [ 0.0017168700000000, -0.0001503900000000, -0.0005728600000000 ] - [ -0.0017168700000000, 0.0001503900000000, -0.0005728600000000 ] - [ 0.0000279100000000, 0.0000091200000000, 0.0000151200000000 ] - [ -0.0000279100000000, -0.0000091200000000, 0.0000151200000000 ] - [ -0.0036154200000000, -0.0003700800000000, -0.0027329500000000 ] - [ 0.0000798000000000, 0.0001207300000000, -0.0001576900000000 ] - [ 0.0000089800000000, 0.0001698700000000, -0.0001612800000000 ] - [ 0.0000127200000000, 0.0001310700000000, -0.0001390700000000 ] - [ -0.0001157400000000, -0.0000130000000000, -0.0000711200000000 ] - [ -0.0002639600000000, 0.0013416300000000, 0.0034259300000000 ] - [ -0.0001343800000000, 0.0000010500000000, -0.0001187400000000 ] - [ -0.0001045900000000, 0.0001997300000000, 0.0000032900000000 ] - [ -0.0013570000000000, -0.0000013500000000, 0.0037081500000000 ] - [ -0.0002130800000000, 0.0001609100000000, 0.0002725300000000 ] - [ 0.0000028700000000, 0.0001485700000000, 0.0001974300000000 ] - [ -0.0000093300000000, 0.0001306600000000, 0.0001500600000000 ] - [ 0.0002639600000000, -0.0013416300000000, 0.0034259300000000 ] - [ 0.0001157400000000, 0.0000130000000000, -0.0000711200000000 ] - [ 0.0001045900000000, -0.0001997300000000, 0.0000032900000000 ] - [ 0.0001343800000000, -0.0000010500000000, -0.0001187400000000 ] - [ -0.0000952400000000, -0.0000010800000000, 0.0001062500000000 ] - [ -0.0006340300000000, 0.0036020700000000, -0.0024785600000000 ] - [ -0.0001344100000000, -0.0000043700000000, 0.0001285500000000 ] - [ -0.0001446300000000, -0.0000724400000000, 0.0001100100000000 ] - [ 0.0003943300000000, 0.0004148300000000, 0.0000201400000000 ] - [ -0.0001098600000000, -0.0000867600000000, -0.0001475000000000 ] - [ 0.0000871400000000, -0.0003351300000000, 0.0000158400000000 ] - [ -0.0000338300000000, -0.0001804000000000, -0.0001347300000000 ] - [ 0.0006340300000000, -0.0036020700000000, -0.0024785600000000 ] - [ 0.0000952400000000, 0.0000010800000000, 0.0001062500000000 ] - [ 0.0001446300000000, 0.0000724400000000, 0.0001100100000000 ] - [ 0.0001344100000000, 0.0000043700000000, 0.0001285500000000 ] - [ -0.0001363500000000, -0.0002520300000000, -0.0003756000000000 ] - [ 0.0000119500000000, -0.0001484200000000, 0.0000921100000000 ] - [ -0.0000338000000000, -0.0000024100000000, -0.0001388400000000 ] - [ -0.0000039700000000, -0.0001315700000000, 0.0001032500000000 ] - [ 0.0001098600000000, 0.0000867600000000, -0.0001475000000000 ] - [ -0.0003943300000000, -0.0004148300000000, 0.0000201400000000 ] - [ 0.0000338300000000, 0.0001804000000000, -0.0001347300000000 ] - [ -0.0000871400000000, 0.0003351300000000, 0.0000158400000000 ] - [ -0.0000183800000000, -0.0001420900000000, -0.0006451700000000 ] - [ -0.0002599900000000, -0.0000408500000000, -0.0004081700000000 ] - [ -0.0001172100000000, 0.0000040000000000, -0.0001767400000000 ] - [ -0.0001334300000000, -0.0000118200000000, -0.0001656300000000 ] - [ -0.0000119500000000, 0.0001484200000000, 0.0000921100000000 ] - [ 0.0001363500000000, 0.0002520300000000, -0.0003756000000000 ] - [ 0.0000039700000000, 0.0001315700000000, 0.0001032500000000 ] - [ 0.0000338000000000, 0.0000024100000000, -0.0001388400000000 ] - [ 0.0002599900000000, 0.0000408500000000, -0.0004081700000000 ] - [ 0.0000183800000000, 0.0001420900000000, -0.0006451700000000 ] - [ 0.0001334300000000, 0.0000118200000000, -0.0001656300000000 ] - [ 0.0001172100000000, -0.0000040000000000, -0.0001767400000000 ] - [ -0.0006800400000000, 0.0004033700000000, 0.0002922000000000 ] - [ 0.0000702800000000, 0.0000953100000000, 0.0002864300000000 ] - [ -0.0001781700000000, -0.0001011100000000, 0.0001208100000000 ] - [ -0.0000853900000000, -0.0000256200000000, 0.0001335300000000 ] - [ -0.0000798000000000, -0.0001207300000000, -0.0001576900000000 ] - [ 0.0036154200000000, 0.0003700800000000, -0.0027329500000000 ] - [ -0.0000127200000000, -0.0001310700000000, -0.0001390700000000 ] - [ -0.0000089800000000, -0.0001698700000000, -0.0001612800000000 ] - [ -0.0000702800000000, -0.0000953100000000, 0.0002864300000000 ] - [ 0.0006800400000000, -0.0004033700000000, 0.0002922000000000 ] - [ 0.0000853900000000, 0.0000256200000000, 0.0001335300000000 ] - [ 0.0001781700000000, 0.0001011100000000, 0.0001208100000000 ] - [ 0.0002130800000000, -0.0001609100000000, 0.0002725300000000 ] - [ 0.0013570000000000, 0.0000013500000000, 0.0037081500000000 ] - [ 0.0000093300000000, -0.0001306600000000, 0.0001500600000000 ] - [ -0.0000028700000000, -0.0001485700000000, 0.0001974300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015482600000000, 0.0000176500000000, -0.0001042200000000 ] - [ -0.0003826000000000, 0.0000964800000000, -0.0000507900000000 ] - [ 0.0003707900000000, 0.0001538500000000, 0.0000238100000000 ] - [ -0.0001759300000000, 0.0000349100000000, -0.0000222800000000 ] - [ 0.0005031800000000, 0.0002672800000000, 0.0002492600000000 ] - [ -0.0002548300000000, -0.0000745000000000, -0.0000202300000000 ] - [ 0.0002273900000000, -0.0000654400000000, -0.0000046100000000 ] - [ -0.0001062100000000, 0.0000465100000000, 0.0000080100000000 ] - [ -0.0003443300000000, 0.0002404000000000, 0.0001193400000000 ] - [ -0.0001112200000000, -0.0004134300000000, -0.0001160900000000 ] - [ -0.0001916600000000, -0.0004284600000000, 0.0000779600000000 ] - [ -0.0000698200000000, 0.0003196400000000, -0.0001182200000000 ] - [ 0.0022060100000000, 0.0028742300000000, -0.0008622000000000 ] - [ -0.0004463400000000, 0.0000272400000000, -0.0000148400000000 ] - [ 0.0002264500000000, 0.0000789700000000, -0.0000159000000000 ] - [ -0.0002552000000000, -0.0000113200000000, -0.0000052300000000 ] - [ -0.0003613000000000, 0.0002463100000000, -0.0002131200000000 ] - [ -0.0003057600000000, -0.0002885700000000, 0.0003259900000000 ] - [ -0.0000605400000000, -0.0000015200000000, -0.0000174900000000 ] - [ 0.0000064300000000, 0.0001694100000000, 0.0000422400000000 ] - [ -0.0005895300000000, -0.0001605400000000, -0.0001119900000000 ] - [ 0.0006912100000000, 0.0001056500000000, 0.0000014000000000 ] - [ -0.0000728300000000, 0.0000645900000000, -0.0000005200000000 ] - [ 0.0001430100000000, -0.0000828100000000, -0.0000085600000000 ] - [ 0.0017500000000000, -0.0001150400000000, 0.0004455600000000 ] - [ -0.0004029100000000, -0.0000753300000000, 0.0000556300000000 ] - [ 0.0001827300000000, -0.0000690300000000, -0.0000075400000000 ] - [ -0.0001368500000000, -0.0000426900000000, 0.0000168400000000 ] - [ -0.0001301700000000, -0.0001998800000000, 0.0002472000000000 ] - [ -0.0003661900000000, 0.0001062100000000, -0.0000637100000000 ] - [ -0.0000087200000000, 0.0000731500000000, 0.0000002800000000 ] - [ -0.0001265200000000, -0.0000526000000000, 0.0000016300000000 ] - [ 0.0006233400000000, -0.0007473200000000, -0.0036116200000000 ] - [ -0.0008476600000000, -0.0000169900000000, 0.0000753800000000 ] - [ 0.0002240400000000, 0.0000131900000000, 0.0000050900000000 ] - [ -0.0002145100000000, 0.0000037600000000, 0.0000088000000000 ] - [ 0.0003103400000000, -0.0003644100000000, 0.0000377500000000 ] - [ -0.0003564200000000, 0.0001216200000000, 0.0000082200000000 ] - [ 0.0006462500000000, 0.0005170000000000, 0.0001398100000000 ] - [ -0.0004658000000000, -0.0001460100000000, -0.0000082300000000 ] - [ 0.0002508400000000, 0.0007866400000000, -0.0000907200000000 ] - [ -0.0003305200000000, -0.0002053800000000, 0.0000294300000000 ] - [ 0.0005080200000000, -0.0011385900000000, -0.0003997400000000 ] - [ -0.0006628600000000, 0.0003540000000000, 0.0001054800000000 ] - [ 0.0104372100000000, -0.0019438000000000, -0.0014152500000000 ] - [ -0.0014993900000000, 0.0000082300000000, -0.0002028900000000 ] - [ 0.0001547100000000, -0.0000325600000000, 0.0000054800000000 ] - [ -0.0001680000000000, 0.0000504300000000, -0.0000050800000000 ] - [ -0.0212116900000000, 0.0007429700000000, 0.0051353600000000 ] - [ 0.0005239100000000, 0.0001182200000000, -0.0001447000000000 ] - [ -0.0001820300000000, 0.0001334100000000, -0.0001224200000000 ] - [ 0.0001589600000000, 0.0001208200000000, -0.0001334400000000 ] - [ 0.0003037100000000, 0.0000982700000000, -0.0002167800000000 ] - [ 0.0004770100000000, -0.0015593300000000, 0.0015207800000000 ] - [ -0.0000095600000000, -0.0001033800000000, -0.0001412600000000 ] - [ -0.0002476400000000, 0.0001215900000000, -0.0001311300000000 ] - [ -0.0022912300000000, 0.0000760700000000, -0.0017458800000000 ] - [ 0.0004119400000000, 0.0001643900000000, 0.0001686100000000 ] - [ -0.0001651600000000, 0.0001207700000000, 0.0001289000000000 ] - [ 0.0001351300000000, 0.0001290000000000, 0.0001337600000000 ] - [ -0.0005267000000000, 0.0009630300000000, 0.0004538300000000 ] - [ 0.0004519200000000, -0.0000589300000000, -0.0001616800000000 ] - [ -0.0001032500000000, -0.0000662900000000, -0.0001233300000000 ] - [ 0.0003191700000000, 0.0000308000000000, -0.0001417300000000 ] - [ 0.0002313700000000, 0.0000934500000000, 0.0001696900000000 ] - [ -0.0003634400000000, -0.0002928300000000, -0.0005138500000000 ] - [ -0.0000331500000000, -0.0000267200000000, 0.0001329100000000 ] - [ -0.0002181000000000, 0.0000416000000000, 0.0001299100000000 ] - [ -0.0005215800000000, 0.0000018400000000, -0.0001720300000000 ] - [ 0.0003068600000000, -0.0001773200000000, -0.0001464200000000 ] - [ -0.0003311100000000, -0.0001926500000000, -0.0001591200000000 ] - [ 0.0001865100000000, -0.0001177800000000, -0.0001346300000000 ] - [ -0.0003504000000000, 0.0002916500000000, -0.0001660900000000 ] - [ 0.0004385100000000, -0.0000404000000000, 0.0001435800000000 ] - [ -0.0000569600000000, -0.0000893700000000, 0.0001187400000000 ] - [ 0.0002858100000000, 0.0000235000000000, 0.0001322200000000 ] - [ -0.0020676600000000, -0.0002920500000000, 0.0000734800000000 ] - [ 0.0003957900000000, -0.0001220500000000, 0.0001420200000000 ] - [ -0.0004541000000000, -0.0000318900000000, 0.0000990400000000 ] - [ 0.0002150200000000, -0.0001258900000000, 0.0001354000000000 ] - [ 0.0001101000000000, -0.0000541300000000, -0.0001429800000000 ] - [ 0.0000936900000000, 0.0003267300000000, -0.0001348100000000 ] - [ 0.0000947800000000, 0.0003133000000000, -0.0001410100000000 ] - [ 0.0001101600000000, -0.0000603400000000, -0.0001551300000000 ] - [ -0.0001592000000000, -0.0015656800000000, 0.0010312400000000 ] - [ 0.0001866000000000, 0.0001202800000000, -0.0001670700000000 ] - [ -0.0002918100000000, 0.0000990800000000, -0.0001228600000000 ] - [ 0.0000207100000000, -0.0001015900000000, -0.0001500700000000 ] - [ 0.0002637000000000, -0.0000953800000000, 0.0001926800000000 ] - [ 0.0001247300000000, 0.0004713500000000, 0.0000634300000000 ] - [ 0.0002618300000000, 0.0003863300000000, 0.0001989900000000 ] - [ 0.0001269100000000, -0.0004913900000000, -0.0000452600000000 ] - [ 0.0011596600000000, 0.0009680200000000, 0.0014135600000000 ] - [ 0.0007286000000000, -0.0000668400000000, -0.0004051500000000 ] - [ 0.0000791200000000, -0.0000614300000000, -0.0001199300000000 ] - [ 0.0001994900000000, 0.0000322400000000, -0.0001445100000000 ] - [ 0.0000995300000000, -0.0029062000000000, -0.0005636200000000 ] - [ 0.0002018500000000, 0.0002094800000000, 0.0001578100000000 ] - [ -0.0002975800000000, 0.0002239100000000, 0.0001174400000000 ] - [ 0.0000392900000000, -0.0000898500000000, 0.0001491300000000 ] - [ 0.0015411900000000, -0.0005068300000000, 0.0000258600000000 ] - [ 0.0032656800000000, 0.0009852800000000, 0.0000519000000000 ] - [ 0.0000732000000000, -0.0000806400000000, -0.0001289300000000 ] - [ -0.0000483200000000, -0.0002259000000000, -0.0001250800000000 ] - [ 0.0027641400000000, 0.0029150100000000, -0.0009393000000000 ] - [ 0.0007409600000000, -0.0002234800000000, 0.0003737700000000 ] - [ 0.0000745100000000, -0.0002109000000000, 0.0001226000000000 ] - [ 0.0002177700000000, 0.0000901200000000, 0.0001393500000000 ] - [ 0.0004577700000000, -0.0002354300000000, -0.0001497000000000 ] - [ 0.0004547100000000, 0.0000408300000000, 0.0003290200000000 ] - [ 0.0000156000000000, -0.0000806800000000, 0.0001222200000000 ] - [ 0.0000172000000000, -0.0002008800000000, 0.0001431300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015439000000000, 0.0000913700000000, 0.0001003000000000 ] - [ 0.0003808800000000, 0.0000117100000000, 0.0000516600000000 ] - [ -0.0003696400000000, -0.0000448800000000, -0.0000224200000000 ] - [ 0.0001756500000000, 0.0000721700000000, 0.0000220600000000 ] - [ -0.0003923500000000, -0.0002679900000000, -0.0002470300000000 ] - [ 0.0003619100000000, 0.0000745100000000, 0.0000199600000000 ] - [ -0.0001185000000000, 0.0000650100000000, 0.0000037200000000 ] - [ 0.0002143500000000, -0.0000470200000000, -0.0000071500000000 ] - [ 0.0003436500000000, -0.0003481300000000, -0.0001180900000000 ] - [ 0.0001106900000000, 0.0003058700000000, 0.0001171400000000 ] - [ 0.0001918100000000, 0.0003167800000000, -0.0000767400000000 ] - [ 0.0000696000000000, -0.0004271900000000, 0.0001179300000000 ] - [ -0.0022978500000000, -0.0029029300000000, 0.0008670700000000 ] - [ 0.0003374300000000, -0.0000278700000000, 0.0000152900000000 ] - [ -0.0003360300000000, -0.0000771900000000, 0.0000165700000000 ] - [ 0.0001471300000000, 0.0000110700000000, 0.0000048900000000 ] - [ 0.0003603300000000, -0.0001366500000000, 0.0002103300000000 ] - [ 0.0003054200000000, 0.0003988400000000, -0.0003282600000000 ] - [ 0.0000613300000000, 0.0001090700000000, 0.0000175100000000 ] - [ -0.0000065400000000, -0.0000621600000000, -0.0000428400000000 ] - [ 0.0006944600000000, 0.0001612200000000, 0.0001111200000000 ] - [ -0.0006852100000000, -0.0000472700000000, 0.0000253100000000 ] - [ 0.0001813200000000, -0.0000640500000000, 0.0000009300000000 ] - [ -0.0000356300000000, 0.0000821800000000, 0.0000073800000000 ] - [ -0.0017460200000000, 0.0000074000000000, -0.0004429900000000 ] - [ 0.0004011800000000, -0.0000322500000000, -0.0000557900000000 ] - [ -0.0001825400000000, -0.0000397500000000, 0.0000070800000000 ] - [ 0.0001363400000000, -0.0000657000000000, -0.0000177100000000 ] - [ 0.0000227700000000, 0.0002005900000000, -0.0002445200000000 ] - [ 0.0002581400000000, -0.0001050500000000, 0.0000627300000000 ] - [ -0.0000983400000000, -0.0000726200000000, -0.0000010400000000 ] - [ 0.0000172600000000, 0.0000527800000000, 0.0000002200000000 ] - [ -0.0006455200000000, 0.0007454000000000, 0.0036068600000000 ] - [ 0.0008466500000000, 0.0000175000000000, -0.0000755400000000 ] - [ -0.0002244800000000, -0.0000125300000000, -0.0000051700000000 ] - [ 0.0002144200000000, -0.0000035800000000, -0.0000091500000000 ] - [ -0.0003106300000000, 0.0003618800000000, -0.0000364900000000 ] - [ 0.0003556500000000, -0.0001207000000000, -0.0000081400000000 ] - [ -0.0006490300000000, -0.0005153900000000, -0.0001388100000000 ] - [ 0.0004648300000000, 0.0001449100000000, 0.0000079100000000 ] - [ -0.0002483400000000, -0.0007831500000000, 0.0000901300000000 ] - [ 0.0003289700000000, 0.0002049100000000, -0.0000294300000000 ] - [ -0.0004991700000000, 0.0011318800000000, 0.0003970500000000 ] - [ 0.0006607400000000, -0.0003538200000000, -0.0001051500000000 ] - [ -0.0097732800000000, 0.0017728200000000, 0.0012850400000000 ] - [ 0.0015050400000000, -0.0000102400000000, 0.0002046400000000 ] - [ -0.0001532100000000, 0.0000333200000000, -0.0000050000000000 ] - [ 0.0001669500000000, -0.0000505200000000, 0.0000052700000000 ] - [ 0.0206656400000000, -0.0003228500000000, -0.0053069300000000 ] - [ -0.0005151600000000, 0.0001473700000000, -0.0001242300000000 ] - [ 0.0001914400000000, 0.0001322400000000, -0.0001460000000000 ] - [ -0.0001640600000000, 0.0001482500000000, -0.0001324300000000 ] - [ -0.0005686400000000, -0.0001056000000000, -0.0000524700000000 ] - [ -0.0007393500000000, 0.0015589500000000, -0.0017972400000000 ] - [ -0.0002554800000000, 0.0000915800000000, -0.0001282000000000 ] - [ -0.0000173400000000, -0.0001383200000000, -0.0001387900000000 ] - [ 0.0022633000000000, 0.0001911600000000, 0.0020345700000000 ] - [ -0.0004189000000000, 0.0001020300000000, 0.0000994800000000 ] - [ 0.0001482000000000, 0.0001435000000000, 0.0001416800000000 ] - [ -0.0001458200000000, 0.0001369400000000, 0.0001359800000000 ] - [ 0.0007965700000000, -0.0009532500000000, -0.0007201500000000 ] - [ -0.0001847500000000, 0.0000656400000000, -0.0001068700000000 ] - [ 0.0003681500000000, 0.0000810200000000, -0.0001472000000000 ] - [ -0.0000521900000000, -0.0000184400000000, -0.0001274800000000 ] - [ -0.0004950100000000, -0.0000794900000000, 0.0001008700000000 ] - [ 0.0001019400000000, 0.0003031100000000, 0.0007839500000000 ] - [ -0.0002342000000000, 0.0000313000000000, 0.0001349600000000 ] - [ -0.0000471900000000, -0.0000291800000000, 0.0001394100000000 ] - [ 0.0005077800000000, -0.0002700700000000, -0.0000977600000000 ] - [ -0.0003205200000000, -0.0000879100000000, -0.0001230700000000 ] - [ 0.0003183200000000, -0.0000720400000000, -0.0001113900000000 ] - [ -0.0001902100000000, -0.0001493800000000, -0.0001332400000000 ] - [ 0.0006176500000000, -0.0003008900000000, 0.0004329400000000 ] - [ -0.0001708100000000, 0.0000354100000000, 0.0001244800000000 ] - [ 0.0003227700000000, 0.0000776600000000, 0.0001505000000000 ] - [ -0.0000206000000000, -0.0000368200000000, 0.0001377700000000 ] - [ 0.0020741600000000, 0.0000028400000000, 0.0001871400000000 ] - [ -0.0003808800000000, -0.0001428600000000, 0.0001277400000000 ] - [ 0.0004550100000000, -0.0002338600000000, 0.0001679700000000 ] - [ -0.0002021000000000, -0.0001397900000000, 0.0001337700000000 ] - [ -0.0001059400000000, 0.0003206000000000, -0.0001253600000000 ] - [ -0.0000806500000000, -0.0000612500000000, -0.0001346900000000 ] - [ -0.0000813000000000, -0.0000473500000000, -0.0001289600000000 ] - [ -0.0000981800000000, 0.0003258400000000, -0.0001140900000000 ] - [ -0.0001157400000000, 0.0015567500000000, -0.0012945900000000 ] - [ -0.0004521900000000, -0.0001335300000000, -0.0001018200000000 ] - [ 0.0000253400000000, -0.0001105800000000, -0.0001467800000000 ] - [ -0.0002853600000000, 0.0000890900000000, -0.0001201900000000 ] - [ -0.0002661900000000, 0.0003620100000000, 0.0000753100000000 ] - [ -0.0001345200000000, -0.0002060900000000, 0.0002055400000000 ] - [ -0.0002721700000000, -0.0001187900000000, 0.0000709200000000 ] - [ -0.0001399100000000, 0.0007569000000000, 0.0003154700000000 ] - [ -0.0008933400000000, -0.0009477300000000, -0.0016681300000000 ] - [ -0.0004627900000000, 0.0000807800000000, 0.0001357900000000 ] - [ 0.0001877400000000, 0.0000652300000000, -0.0001479100000000 ] - [ 0.0000662200000000, -0.0000200800000000, -0.0001254600000000 ] - [ -0.0003728100000000, 0.0028991400000000, 0.0008285900000000 ] - [ -0.0004678000000000, -0.0002019400000000, 0.0001104100000000 ] - [ 0.0000301300000000, -0.0002146600000000, 0.0001514000000000 ] - [ -0.0003076300000000, 0.0000857900000000, 0.0001165500000000 ] - [ -0.0015308600000000, 0.0002350200000000, -0.0002926100000000 ] - [ -0.0033045100000000, -0.0012623600000000, -0.0003209200000000 ] - [ -0.0000833800000000, -0.0001841300000000, -0.0001396200000000 ] - [ 0.0000544400000000, -0.0000428700000000, -0.0001407100000000 ] - [ -0.0024807400000000, -0.0028906500000000, 0.0011953100000000 ] - [ -0.0004750600000000, 0.0002158300000000, -0.0001053900000000 ] - [ 0.0001902900000000, 0.0001999200000000, 0.0001467100000000 ] - [ 0.0000512200000000, -0.0000854300000000, 0.0001267300000000 ] - [ -0.0004487300000000, -0.0000326600000000, 0.0004173900000000 ] - [ -0.0004466000000000, -0.0003080000000000, -0.0000623000000000 ] - [ -0.0000048800000000, -0.0001845000000000, 0.0001472200000000 ] - [ -0.0000004700000000, -0.0000631000000000, 0.0001277900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000792600000000, 0.0016259500000000, -0.0003212600000000 ] - [ 0.0000427600000000, 0.0001039200000000, 0.0000106500000000 ] - [ 0.0000203000000000, -0.0004728200000000, -0.0001511400000000 ] - [ -0.0000015900000000, -0.0000112000000000, -0.0000043500000000 ] - [ 0.0001765600000000, 0.0001507100000000, -0.0002351200000000 ] - [ 0.0000033900000000, 0.0000681400000000, 0.0000033300000000 ] - [ -0.0000328000000000, -0.0003211400000000, 0.0000607000000000 ] - [ 0.0001101300000000, -0.0000808300000000, -0.0000066500000000 ] - [ 0.0004121000000000, -0.0001561100000000, -0.0001062200000000 ] - [ -0.0003561100000000, -0.0001416000000000, -0.0001052900000000 ] - [ -0.0001749200000000, -0.0001498700000000, 0.0000402100000000 ] - [ 0.0002095300000000, -0.0002255900000000, 0.0000366500000000 ] - [ 0.0027932800000000, 0.0104809800000000, -0.0026205700000000 ] - [ 0.0000093100000000, 0.0000628400000000, -0.0000003200000000 ] - [ 0.0000867200000000, -0.0006231500000000, 0.0000227600000000 ] - [ -0.0000956300000000, -0.0000843200000000, 0.0000104900000000 ] - [ 0.0002484700000000, 0.0003317000000000, 0.0000742100000000 ] - [ -0.0002486400000000, 0.0004040200000000, 0.0001227100000000 ] - [ -0.0000704600000000, -0.0001615000000000, -0.0000151400000000 ] - [ 0.0000625100000000, -0.0001755500000000, -0.0000165700000000 ] - [ -0.0000731900000000, 0.0002178800000000, -0.0000031300000000 ] - [ -0.0002879900000000, 0.0011416400000000, 0.0001419600000000 ] - [ 0.0001083600000000, -0.0001605800000000, -0.0000168500000000 ] - [ -0.0000418000000000, -0.0003104000000000, -0.0000289100000000 ] - [ -0.0000276000000000, 0.0012809900000000, 0.0004290700000000 ] - [ 0.0000400200000000, 0.0000942000000000, -0.0000058800000000 ] - [ -0.0000004000000000, -0.0004476200000000, 0.0000285300000000 ] - [ 0.0000000200000000, -0.0001780700000000, 0.0000002800000000 ] - [ -0.0002655300000000, 0.0003013000000000, 0.0000633000000000 ] - [ 0.0000990100000000, 0.0001888300000000, 0.0000263200000000 ] - [ 0.0000052500000000, -0.0002021900000000, 0.0000218800000000 ] - [ -0.0000978300000000, -0.0001569900000000, 0.0000124700000000 ] - [ -0.0004836100000000, 0.0024814000000000, -0.0005056100000000 ] - [ 0.0001119300000000, 0.0002960100000000, -0.0000118300000000 ] - [ 0.0000574100000000, -0.0006830900000000, 0.0000372900000000 ] - [ -0.0000306300000000, -0.0002410800000000, -0.0000015900000000 ] - [ -0.0002584800000000, -0.0004727300000000, 0.0001297700000000 ] - [ 0.0001448700000000, -0.0000880300000000, 0.0000011800000000 ] - [ 0.0004209400000000, -0.0001715100000000, -0.0001177900000000 ] - [ -0.0001352000000000, 0.0000539400000000, -0.0000155100000000 ] - [ 0.0005576400000000, -0.0007780600000000, 0.0002014900000000 ] - [ -0.0003270900000000, -0.0001183400000000, 0.0000474800000000 ] - [ -0.0012619800000000, -0.0005384000000000, -0.0005494900000000 ] - [ 0.0003047400000000, -0.0000211500000000, -0.0000453000000000 ] - [ -0.0018592500000000, 0.0040190400000000, 0.0001310700000000 ] - [ -0.0002219100000000, 0.0004630400000000, -0.0000283200000000 ] - [ -0.0000813800000000, -0.0006867800000000, -0.0000158600000000 ] - [ 0.0000498900000000, -0.0002778900000000, 0.0000018100000000 ] - [ 0.0006136700000000, -0.0249278800000000, 0.0016707300000000 ] - [ -0.0000151100000000, 0.0000030900000000, -0.0001377800000000 ] - [ 0.0000044600000000, 0.0005184000000000, -0.0001490400000000 ] - [ -0.0000032600000000, 0.0002412400000000, -0.0001340300000000 ] - [ -0.0000356400000000, -0.0001638300000000, -0.0001519400000000 ] - [ -0.0014222500000000, -0.0000301600000000, -0.0012932300000000 ] - [ -0.0001841600000000, 0.0001480200000000, -0.0001252300000000 ] - [ -0.0000599600000000, 0.0003135400000000, -0.0000964600000000 ] - [ 0.0000511000000000, -0.0019236800000000, 0.0001231400000000 ] - [ -0.0000371800000000, 0.0000065000000000, 0.0001420800000000 ] - [ 0.0000069500000000, 0.0004500000000000, 0.0001498400000000 ] - [ -0.0000008200000000, 0.0002363600000000, 0.0001352000000000 ] - [ 0.0008698100000000, 0.0010303700000000, 0.0012762400000000 ] - [ 0.0000629000000000, -0.0000481200000000, -0.0001151900000000 ] - [ -0.0000727000000000, 0.0006008000000000, -0.0002539500000000 ] - [ 0.0001682100000000, 0.0000718800000000, -0.0001452600000000 ] - [ -0.0000815300000000, -0.0001857600000000, 0.0001401800000000 ] - [ -0.0003385000000000, -0.0004778700000000, 0.0004246100000000 ] - [ -0.0001619900000000, 0.0001588100000000, 0.0001287400000000 ] - [ -0.0000767400000000, 0.0003062400000000, 0.0001087100000000 ] - [ 0.0001288500000000, -0.0001907100000000, -0.0003040100000000 ] - [ -0.0000503400000000, -0.0001643200000000, -0.0001228200000000 ] - [ -0.0000606800000000, 0.0001294200000000, -0.0001710300000000 ] - [ 0.0000099700000000, -0.0000833300000000, -0.0001438300000000 ] - [ 0.0003407100000000, -0.0002319400000000, -0.0005234300000000 ] - [ 0.0000759600000000, -0.0000907000000000, 0.0001241500000000 ] - [ 0.0000804500000000, 0.0003554900000000, 0.0001741800000000 ] - [ 0.0001618900000000, 0.0000950700000000, 0.0001424500000000 ] - [ 0.0001535300000000, 0.0033643400000000, 0.0023070500000000 ] - [ -0.0000052300000000, -0.0001713400000000, 0.0001298800000000 ] - [ -0.0000970300000000, 0.0006695000000000, -0.0000763500000000 ] - [ -0.0000028300000000, -0.0000793900000000, 0.0001369200000000 ] - [ -0.0001879800000000, 0.0002092500000000, -0.0001536500000000 ] - [ 0.0001812500000000, 0.0001629800000000, -0.0001487000000000 ] - [ 0.0001988800000000, 0.0001614800000000, -0.0001012200000000 ] - [ -0.0001789100000000, 0.0002081100000000, -0.0001319800000000 ] - [ -0.0014167500000000, 0.0006052100000000, -0.0015500500000000 ] - [ -0.0000604700000000, -0.0001186300000000, -0.0001393600000000 ] - [ -0.0000346100000000, 0.0004321200000000, -0.0000704400000000 ] - [ -0.0001841200000000, 0.0001182200000000, -0.0001318600000000 ] - [ -0.0002567900000000, 0.0001917800000000, 0.0001122900000000 ] - [ 0.0006209500000000, 0.0003947700000000, 0.0000213500000000 ] - [ 0.0002240500000000, 0.0001908000000000, 0.0001334100000000 ] - [ -0.0003452000000000, 0.0003934900000000, 0.0002274400000000 ] - [ 0.0008708700000000, -0.0006612600000000, 0.0003548300000000 ] - [ -0.0000733400000000, -0.0002310100000000, -0.0000371800000000 ] - [ 0.0000623100000000, 0.0003235800000000, -0.0001498800000000 ] - [ 0.0001689700000000, 0.0001890900000000, -0.0001470900000000 ] - [ -0.0023871200000000, 0.0026219500000000, 0.0013374800000000 ] - [ -0.0000482400000000, -0.0000573200000000, 0.0001332000000000 ] - [ 0.0001407700000000, 0.0006117700000000, 0.0001321400000000 ] - [ -0.0001981200000000, 0.0000935700000000, 0.0001364800000000 ] - [ -0.0003781800000000, -0.0003574800000000, -0.0001747600000000 ] - [ 0.0011247900000000, -0.0010248400000000, -0.0001071400000000 ] - [ 0.0000480400000000, 0.0000437500000000, -0.0001264300000000 ] - [ -0.0001017400000000, 0.0001078500000000, -0.0001257600000000 ] - [ 0.0023995400000000, 0.0002247600000000, -0.0003542200000000 ] - [ -0.0001397900000000, -0.0001642300000000, 0.0000499600000000 ] - [ 0.0000472800000000, 0.0003308800000000, 0.0001506200000000 ] - [ 0.0001979800000000, 0.0001628300000000, 0.0001426100000000 ] - [ -0.0001704700000000, -0.0004117600000000, 0.0002095300000000 ] - [ 0.0001077100000000, -0.0004126200000000, 0.0001672000000000 ] - [ 0.0000731800000000, 0.0000501300000000, 0.0001249800000000 ] - [ -0.0000476300000000, 0.0000507900000000, 0.0001188000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000676500000000, -0.0013953500000000, 0.0002530700000000 ] - [ -0.0000424400000000, 0.0000132800000000, -0.0000096900000000 ] - [ -0.0000201800000000, 0.0005899100000000, 0.0001523500000000 ] - [ 0.0000022000000000, 0.0001250500000000, 0.0000046200000000 ] - [ -0.0000612200000000, -0.0001530100000000, 0.0002374500000000 ] - [ 0.0001121600000000, -0.0000684200000000, -0.0000034100000000 ] - [ 0.0001478500000000, 0.0003206200000000, -0.0000607000000000 ] - [ 0.0000066800000000, 0.0000806500000000, 0.0000081400000000 ] - [ -0.0004151100000000, 0.0000398300000000, 0.0001071900000000 ] - [ 0.0003574800000000, 0.0000252300000000, 0.0001056800000000 ] - [ 0.0001748100000000, 0.0000351500000000, -0.0000395000000000 ] - [ -0.0002089300000000, 0.0001112500000000, -0.0000362600000000 ] - [ -0.0030728900000000, -0.0109272500000000, 0.0027612600000000 ] - [ -0.0001252400000000, -0.0000638400000000, 0.0000008400000000 ] - [ -0.0002029000000000, 0.0006204300000000, -0.0000221700000000 ] - [ -0.0000188300000000, 0.0000852700000000, -0.0000111400000000 ] - [ -0.0002484900000000, -0.0002174400000000, -0.0000745700000000 ] - [ 0.0002489500000000, -0.0002873800000000, -0.0001229600000000 ] - [ 0.0000701000000000, 0.0002771500000000, 0.0000144100000000 ] - [ -0.0000621100000000, 0.0002896500000000, 0.0000150100000000 ] - [ 0.0001895400000000, -0.0002158500000000, 0.0000036500000000 ] - [ 0.0003789300000000, -0.0011324800000000, -0.0001355300000000 ] - [ 0.0000076900000000, 0.0001600800000000, 0.0000166700000000 ] - [ 0.0001566000000000, 0.0003092300000000, 0.0000273600000000 ] - [ 0.0000226100000000, -0.0013979500000000, -0.0004410300000000 ] - [ -0.0000400300000000, -0.0002096700000000, 0.0000056300000000 ] - [ 0.0000004100000000, 0.0003309100000000, -0.0000295300000000 ] - [ 0.0000000700000000, 0.0000622500000000, -0.0000019900000000 ] - [ 0.0001496700000000, -0.0002986500000000, -0.0000627500000000 ] - [ -0.0002132800000000, -0.0001875800000000, -0.0000270700000000 ] - [ -0.0001209000000000, 0.0002022100000000, -0.0000217400000000 ] - [ -0.0000180800000000, 0.0001568800000000, -0.0000098700000000 ] - [ 0.0004730400000000, -0.0024843500000000, 0.0004986400000000 ] - [ -0.0001102600000000, -0.0002962700000000, 0.0000114500000000 ] - [ -0.0000574600000000, 0.0006826200000000, -0.0000370500000000 ] - [ 0.0000309700000000, 0.0002412100000000, 0.0000017700000000 ] - [ 0.0002587600000000, 0.0004725100000000, -0.0001278000000000 ] - [ -0.0001450400000000, 0.0000877300000000, -0.0000006200000000 ] - [ -0.0004202500000000, 0.0001726300000000, 0.0001160600000000 ] - [ 0.0001354000000000, -0.0000527200000000, 0.0000154800000000 ] - [ -0.0005584400000000, 0.0007796800000000, -0.0002033700000000 ] - [ 0.0003269200000000, 0.0001175000000000, -0.0000477700000000 ] - [ 0.0012519700000000, 0.0005383600000000, 0.0005452600000000 ] - [ -0.0003030900000000, 0.0000215100000000, 0.0000452700000000 ] - [ 0.0018856000000000, -0.0040125800000000, -0.0001345800000000 ] - [ 0.0002227500000000, -0.0004625600000000, 0.0000289700000000 ] - [ 0.0000804800000000, 0.0006862900000000, 0.0000159100000000 ] - [ -0.0000495400000000, 0.0002784100000000, -0.0000018300000000 ] - [ -0.0004458000000000, 0.0254905500000000, -0.0020384700000000 ] - [ 0.0000195100000000, 0.0002614700000000, -0.0001285600000000 ] - [ 0.0000044800000000, -0.0002534100000000, -0.0001180700000000 ] - [ 0.0000164200000000, 0.0000224700000000, -0.0001338100000000 ] - [ -0.0002287200000000, 0.0001522800000000, -0.0001160800000000 ] - [ 0.0011535700000000, 0.0000143600000000, 0.0010184800000000 ] - [ -0.0000794600000000, -0.0001591500000000, -0.0001433200000000 ] - [ -0.0002037300000000, -0.0003250700000000, -0.0001721100000000 ] - [ -0.0000645400000000, 0.0021866200000000, 0.0001726800000000 ] - [ 0.0000255200000000, 0.0002573300000000, 0.0001259800000000 ] - [ -0.0000179300000000, -0.0001857400000000, 0.0001185300000000 ] - [ -0.0000098800000000, 0.0000275100000000, 0.0001337600000000 ] - [ -0.0006105200000000, -0.0010230600000000, -0.0015532900000000 ] - [ 0.0002011300000000, 0.0000597500000000, -0.0001527600000000 ] - [ 0.0003364100000000, -0.0005882300000000, -0.0000156600000000 ] - [ 0.0000951000000000, -0.0000611400000000, -0.0001233600000000 ] - [ -0.0001829300000000, 0.0001958800000000, 0.0001272700000000 ] - [ 0.0000771000000000, 0.0004883800000000, -0.0001558200000000 ] - [ -0.0001016800000000, -0.0001475100000000, 0.0001387900000000 ] - [ -0.0001879900000000, -0.0002991100000000, 0.0001580000000000 ] - [ -0.0001416700000000, -0.0000744400000000, 0.0000356700000000 ] - [ 0.0000388600000000, -0.0000998500000000, -0.0001450300000000 ] - [ 0.0000542200000000, -0.0003937900000000, -0.0000966100000000 ] - [ -0.0000211200000000, -0.0001796900000000, -0.0001239700000000 ] - [ -0.0000762400000000, 0.0002272400000000, 0.0007910700000000 ] - [ 0.0001877400000000, 0.0000801800000000, 0.0001432600000000 ] - [ 0.0001825500000000, -0.0003685300000000, 0.0000946500000000 ] - [ 0.0001017100000000, -0.0001059200000000, 0.0001252200000000 ] - [ -0.0001406000000000, -0.0035752900000000, -0.0020028400000000 ] - [ 0.0000169300000000, -0.0000928600000000, 0.0001383000000000 ] - [ 0.0001056500000000, -0.0009350900000000, 0.0003448700000000 ] - [ 0.0000118200000000, -0.0001837800000000, 0.0001309200000000 ] - [ 0.0001993100000000, 0.0000549900000000, -0.0001145000000000 ] - [ -0.0001747600000000, 0.0001019300000000, -0.0001184100000000 ] - [ -0.0001875200000000, 0.0001013900000000, -0.0001664300000000 ] - [ 0.0001923800000000, 0.0000545400000000, -0.0001368300000000 ] - [ 0.0011592200000000, -0.0006121000000000, 0.0012894300000000 ] - [ -0.0002037400000000, 0.0001094600000000, -0.0001281500000000 ] - [ -0.0002279900000000, -0.0004402400000000, -0.0001973400000000 ] - [ -0.0000797300000000, -0.0001296200000000, -0.0001372100000000 ] - [ 0.0002470800000000, 0.0000729900000000, 0.0001558300000000 ] - [ -0.0006293700000000, -0.0001304500000000, 0.0002464000000000 ] - [ -0.0002330000000000, 0.0000722400000000, 0.0001341600000000 ] - [ 0.0003316200000000, -0.0001304100000000, 0.0000416200000000 ] - [ -0.0006098500000000, 0.0006628900000000, -0.0006252900000000 ] - [ 0.0003360300000000, 0.0002422700000000, -0.0002307800000000 ] - [ 0.0002012300000000, -0.0003128400000000, -0.0001183500000000 ] - [ 0.0000951200000000, -0.0001800100000000, -0.0001214000000000 ] - [ 0.0021437900000000, -0.0026240000000000, -0.0010800600000000 ] - [ -0.0002169500000000, 0.0000633300000000, 0.0001334000000000 ] - [ -0.0004034200000000, -0.0006021500000000, 0.0001347700000000 ] - [ -0.0000654500000000, -0.0000802200000000, 0.0001320700000000 ] - [ 0.0003645300000000, 0.0000954300000000, -0.0000931800000000 ] - [ -0.0011280200000000, 0.0007619700000000, -0.0001597700000000 ] - [ -0.0000568500000000, -0.0003079900000000, -0.0001405800000000 ] - [ 0.0000881900000000, -0.0003703600000000, -0.0001423700000000 ] - [ -0.0021312000000000, -0.0002472100000000, 0.0006215100000000 ] - [ 0.0004035700000000, 0.0001582000000000, 0.0002168200000000 ] - [ 0.0002169000000000, -0.0003399400000000, 0.0001169600000000 ] - [ 0.0000651800000000, -0.0001761500000000, 0.0001256500000000 ] - [ 0.0001794500000000, 0.0001489700000000, 0.0000603800000000 ] - [ -0.0000967400000000, 0.0001483600000000, 0.0001008200000000 ] - [ -0.0000621500000000, -0.0003140200000000, 0.0001435300000000 ] - [ 0.0000579800000000, -0.0003137000000000, 0.0001504000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001328100000000, -0.0001547900000000, 0.0010539300000000 ] - [ 0.0000139300000000, 0.0000640700000000, 0.0000145000000000 ] - [ -0.0000064100000000, -0.0000296800000000, 0.0000875900000000 ] - [ 0.0000013600000000, 0.0000459100000000, 0.0000056200000000 ] - [ 0.0002604800000000, -0.0003740500000000, -0.0006231800000000 ] - [ 0.0000010500000000, -0.0000432700000000, -0.0000409100000000 ] - [ 0.0000652600000000, 0.0000259300000000, -0.0001137600000000 ] - [ 0.0000579700000000, 0.0000028800000000, -0.0000102300000000 ] - [ 0.0000840500000000, -0.0001096700000000, -0.0000073200000000 ] - [ -0.0000824400000000, -0.0001589300000000, 0.0001395500000000 ] - [ 0.0000716200000000, 0.0000197000000000, 0.0000101800000000 ] - [ -0.0000818000000000, 0.0000217500000000, 0.0000628200000000 ] - [ -0.0008460300000000, -0.0024528500000000, 0.0011764000000000 ] - [ -0.0000519100000000, -0.0000134200000000, 0.0000257400000000 ] - [ -0.0000211900000000, -0.0001262700000000, 0.0001597400000000 ] - [ -0.0000633000000000, -0.0000052100000000, 0.0000124300000000 ] - [ -0.0001960000000000, 0.0000765600000000, -0.0000479700000000 ] - [ 0.0002452100000000, 0.0001379200000000, -0.0002250100000000 ] - [ -0.0000221500000000, 0.0000504600000000, -0.0000192300000000 ] - [ 0.0000091300000000, 0.0000457100000000, -0.0000128900000000 ] - [ 0.0000490300000000, 0.0000208300000000, 0.0001294900000000 ] - [ -0.0001414600000000, 0.0001234900000000, 0.0007649700000000 ] - [ 0.0000446600000000, 0.0000076700000000, 0.0000161100000000 ] - [ 0.0000793900000000, 0.0000364900000000, 0.0000218800000000 ] - [ 0.0005104800000000, 0.0002246300000000, 0.0041035000000000 ] - [ 0.0000122600000000, -0.0000526700000000, -0.0000160900000000 ] - [ 0.0000073000000000, -0.0000428300000000, -0.0000317000000000 ] - [ 0.0000022700000000, -0.0000580400000000, -0.0000044900000000 ] - [ 0.0001391800000000, 0.0000740600000000, -0.0004031400000000 ] - [ -0.0001499800000000, 0.0000730800000000, -0.0001562000000000 ] - [ -0.0000566900000000, -0.0000057600000000, -0.0000231700000000 ] - [ -0.0000542600000000, -0.0000015500000000, -0.0000109300000000 ] - [ -0.0029391900000000, -0.0007492200000000, -0.0026193600000000 ] - [ 0.0000627100000000, -0.0000000300000000, -0.0000242400000000 ] - [ -0.0000213800000000, 0.0001027100000000, -0.0000277200000000 ] - [ 0.0000068900000000, 0.0000054400000000, -0.0000053400000000 ] - [ 0.0000418700000000, 0.0001697300000000, -0.0002733600000000 ] - [ -0.0000003800000000, -0.0000045400000000, -0.0000309700000000 ] - [ 0.0000939100000000, -0.0002309800000000, -0.0005109400000000 ] - [ -0.0000073000000000, 0.0000061800000000, -0.0000422100000000 ] - [ -0.0001972200000000, 0.0004615400000000, 0.0001522500000000 ] - [ 0.0000793300000000, 0.0000178700000000, -0.0000005400000000 ] - [ -0.0004369700000000, -0.0005572500000000, 0.0001573300000000 ] - [ 0.0000775100000000, -0.0000331100000000, -0.0000129000000000 ] - [ -0.0013360700000000, 0.0002145300000000, 0.0035738900000000 ] - [ 0.0000517300000000, 0.0000185500000000, 0.0001380100000000 ] - [ 0.0000087300000000, 0.0001020200000000, 0.0000632100000000 ] - [ 0.0000030800000000, 0.0000023800000000, 0.0000158100000000 ] - [ 0.0051904500000000, 0.0019424900000000, -0.0174192900000000 ] - [ -0.0000044600000000, 0.0001263800000000, -0.0001507700000000 ] - [ 0.0000177200000000, 0.0001161100000000, -0.0001713300000000 ] - [ 0.0000082000000000, 0.0001317900000000, -0.0001410200000000 ] - [ -0.0001957500000000, -0.0000188500000000, -0.0001260200000000 ] - [ 0.0012841400000000, -0.0011682200000000, 0.0004700500000000 ] - [ -0.0001352700000000, 0.0000084900000000, -0.0001338700000000 ] - [ -0.0001262000000000, 0.0000264700000000, -0.0001359500000000 ] - [ -0.0018797800000000, 0.0001557500000000, 0.0083220200000000 ] - [ 0.0000268300000000, 0.0001238100000000, 0.0001342300000000 ] - [ -0.0000121200000000, 0.0001169300000000, 0.0001510500000000 ] - [ -0.0000085400000000, 0.0001317900000000, 0.0001364300000000 ] - [ 0.0006204600000000, 0.0015457400000000, 0.0001914900000000 ] - [ 0.0001164500000000, 0.0000213400000000, -0.0001303800000000 ] - [ 0.0002292900000000, -0.0002649300000000, -0.0000791400000000 ] - [ 0.0001191600000000, -0.0000024800000000, -0.0001312500000000 ] - [ -0.0000917800000000, 0.0000219000000000, 0.0001862500000000 ] - [ -0.0007920300000000, 0.0003066800000000, 0.0010473300000000 ] - [ -0.0001229200000000, 0.0000091600000000, 0.0001446800000000 ] - [ -0.0001414000000000, -0.0000037700000000, 0.0001583100000000 ] - [ 0.0000322100000000, 0.0000390900000000, 0.0005617000000000 ] - [ 0.0000046200000000, -0.0001431400000000, -0.0001196000000000 ] - [ 0.0000184400000000, -0.0000950400000000, -0.0000263100000000 ] - [ -0.0000061900000000, -0.0001217900000000, -0.0001234700000000 ] - [ -0.0001601600000000, -0.0006575000000000, 0.0010461900000000 ] - [ 0.0001560900000000, -0.0000110000000000, 0.0001585800000000 ] - [ 0.0001254900000000, 0.0000289300000000, 0.0001864100000000 ] - [ 0.0001365100000000, -0.0000082500000000, 0.0001446600000000 ] - [ 0.0000639400000000, 0.0020273800000000, -0.0001893300000000 ] - [ -0.0000025300000000, -0.0001367300000000, 0.0001307300000000 ] - [ 0.0000417100000000, -0.0003418100000000, 0.0001536000000000 ] - [ 0.0000054800000000, -0.0001286500000000, 0.0001314400000000 ] - [ -0.0000144000000000, 0.0001345000000000, -0.0000575100000000 ] - [ -0.0000009300000000, 0.0001647400000000, -0.0000492800000000 ] - [ 0.0000070100000000, 0.0001163900000000, -0.0000495500000000 ] - [ -0.0000025900000000, 0.0001129300000000, -0.0000577600000000 ] - [ 0.0010271200000000, -0.0016724200000000, 0.0004674500000000 ] - [ -0.0001700200000000, -0.0000095600000000, -0.0001359700000000 ] - [ -0.0001139800000000, 0.0000753600000000, -0.0001262400000000 ] - [ -0.0001415900000000, 0.0000013600000000, -0.0001336100000000 ] - [ 0.0000565600000000, 0.0001320800000000, 0.0000814500000000 ] - [ -0.0001855500000000, 0.0000394500000000, 0.0001309600000000 ] - [ 0.0000523800000000, 0.0001537100000000, 0.0000811600000000 ] - [ -0.0000764000000000, 0.0002446900000000, 0.0001313600000000 ] - [ 0.0015510100000000, 0.0005949500000000, 0.0001884800000000 ] - [ 0.0000130000000000, 0.0000167100000000, -0.0000789700000000 ] - [ 0.0001504300000000, -0.0000192800000000, -0.0001306900000000 ] - [ 0.0001213200000000, -0.0000006400000000, -0.0001310700000000 ] - [ -0.0006220300000000, 0.0010807800000000, -0.0004794100000000 ] - [ -0.0001147400000000, 0.0000185100000000, 0.0000958800000000 ] - [ -0.0002149500000000, -0.0002339200000000, 0.0000130200000000 ] - [ -0.0001235900000000, 0.0000025200000000, 0.0001206100000000 ] - [ -0.0001685200000000, -0.0000899400000000, -0.0002559500000000 ] - [ -0.0001899800000000, -0.0001578500000000, -0.0008036600000000 ] - [ -0.0000113900000000, -0.0001386700000000, -0.0001588300000000 ] - [ -0.0000164400000000, -0.0001401100000000, -0.0001604700000000 ] - [ -0.0010805800000000, -0.0007075700000000, -0.0004803300000000 ] - [ 0.0001325600000000, -0.0000234100000000, 0.0000135700000000 ] - [ 0.0001313700000000, 0.0000178500000000, 0.0000958800000000 ] - [ 0.0001301000000000, 0.0000077200000000, 0.0001204300000000 ] - [ -0.0001880200000000, -0.0000988500000000, 0.0002408600000000 ] - [ 0.0002915900000000, -0.0000580300000000, 0.0002401800000000 ] - [ -0.0000008000000000, -0.0001484900000000, 0.0001497400000000 ] - [ 0.0000185700000000, -0.0001415700000000, 0.0001497000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001353600000000, 0.0003079300000000, -0.0010725200000000 ] - [ -0.0000138800000000, 0.0000543000000000, -0.0000139200000000 ] - [ 0.0000059800000000, 0.0001466800000000, -0.0000874800000000 ] - [ -0.0000008800000000, 0.0000696100000000, -0.0000056200000000 ] - [ -0.0001453500000000, 0.0003795200000000, 0.0006237000000000 ] - [ 0.0001160300000000, 0.0000433200000000, 0.0000406400000000 ] - [ 0.0000511300000000, -0.0000269500000000, 0.0001132100000000 ] - [ 0.0000602300000000, -0.0000028700000000, 0.0000114300000000 ] - [ -0.0000831700000000, -0.0000084600000000, 0.0000067600000000 ] - [ 0.0000828200000000, 0.0000409500000000, -0.0001397400000000 ] - [ -0.0000710400000000, -0.0001361400000000, -0.0000101800000000 ] - [ 0.0000820600000000, -0.0001382600000000, -0.0000630400000000 ] - [ 0.0007277700000000, 0.0024579800000000, -0.0011907100000000 ] - [ -0.0000657600000000, 0.0000127000000000, -0.0000252800000000 ] - [ -0.0000971800000000, 0.0001252500000000, -0.0001589900000000 ] - [ -0.0000527500000000, 0.0000058700000000, -0.0000129700000000 ] - [ 0.0001948500000000, 0.0000406500000000, 0.0000483100000000 ] - [ -0.0002430900000000, -0.0000185000000000, 0.0002249300000000 ] - [ 0.0000221100000000, 0.0000669900000000, 0.0000191900000000 ] - [ -0.0000089100000000, 0.0000702200000000, 0.0000119000000000 ] - [ 0.0000685300000000, -0.0000197600000000, -0.0001284900000000 ] - [ 0.0002663100000000, -0.0001270500000000, -0.0007672700000000 ] - [ 0.0000732000000000, -0.0000080400000000, -0.0000161800000000 ] - [ 0.0000367900000000, -0.0000375000000000, -0.0000228700000000 ] - [ -0.0004772000000000, -0.0003063200000000, -0.0038101200000000 ] - [ -0.0000123800000000, -0.0000643700000000, 0.0000162100000000 ] - [ -0.0000074000000000, -0.0000749000000000, 0.0000314400000000 ] - [ -0.0000021400000000, -0.0000594600000000, 0.0000034200000000 ] - [ -0.0002607600000000, -0.0000750100000000, 0.0004022300000000 ] - [ 0.0000348800000000, -0.0000721100000000, 0.0001551900000000 ] - [ -0.0000602900000000, 0.0000058600000000, 0.0000228000000000 ] - [ -0.0000634500000000, 0.0000011100000000, 0.0000128100000000 ] - [ 0.0029487900000000, 0.0007516700000000, 0.0025916100000000 ] - [ -0.0000624700000000, 0.0000000900000000, 0.0000230700000000 ] - [ 0.0000213000000000, -0.0001032900000000, 0.0000275800000000 ] - [ -0.0000063800000000, -0.0000052000000000, 0.0000053600000000 ] - [ -0.0000407000000000, -0.0001676300000000, 0.0002737600000000 ] - [ 0.0000000900000000, 0.0000043600000000, 0.0000311500000000 ] - [ -0.0000931400000000, 0.0002275400000000, 0.0005103000000000 ] - [ 0.0000073000000000, -0.0000058500000000, 0.0000423200000000 ] - [ 0.0001972000000000, -0.0004589100000000, -0.0001501200000000 ] - [ -0.0000796100000000, -0.0000182400000000, 0.0000004900000000 ] - [ 0.0004350900000000, 0.0005554400000000, -0.0001543600000000 ] - [ -0.0000763600000000, 0.0000331600000000, 0.0000127400000000 ] - [ 0.0013390900000000, -0.0002132200000000, -0.0035602100000000 ] - [ -0.0000521000000000, -0.0000176500000000, -0.0001375300000000 ] - [ -0.0000090500000000, -0.0001023500000000, -0.0000635200000000 ] - [ -0.0000031300000000, -0.0000024100000000, -0.0000156900000000 ] - [ -0.0052536700000000, -0.0017635500000000, 0.0170366700000000 ] - [ 0.0000149500000000, 0.0001366200000000, -0.0001178400000000 ] - [ -0.0000057000000000, 0.0001472100000000, -0.0000975600000000 ] - [ 0.0000059300000000, 0.0001310000000000, -0.0001281800000000 ] - [ -0.0000677300000000, 0.0000065600000000, -0.0001417300000000 ] - [ -0.0015543100000000, 0.0011595900000000, -0.0007380200000000 ] - [ -0.0001279100000000, -0.0000206900000000, -0.0001348500000000 ] - [ -0.0001365600000000, -0.0000392400000000, -0.0001325100000000 ] - [ 0.0019028700000000, 0.0001045000000000, -0.0081989300000000 ] - [ -0.0000392700000000, 0.0001391600000000, 0.0001342400000000 ] - [ -0.0000009000000000, 0.0001464200000000, 0.0001174100000000 ] - [ -0.0000046600000000, 0.0001313300000000, 0.0001320800000000 ] - [ -0.0003605200000000, -0.0015368700000000, -0.0004572300000000 ] - [ 0.0001465300000000, -0.0000089900000000, -0.0001377700000000 ] - [ 0.0000343900000000, 0.0002779800000000, -0.0001894700000000 ] - [ 0.0001434000000000, 0.0000145800000000, -0.0001375500000000 ] - [ -0.0001707800000000, -0.0000099300000000, 0.0000822900000000 ] - [ 0.0005228600000000, -0.0002902600000000, -0.0007724900000000 ] - [ -0.0001400300000000, 0.0000032400000000, 0.0001241700000000 ] - [ -0.0001221300000000, 0.0000147400000000, 0.0001101800000000 ] - [ -0.0000455700000000, -0.0002985400000000, -0.0008289500000000 ] - [ -0.0000174700000000, -0.0001202900000000, -0.0001490900000000 ] - [ -0.0000290200000000, -0.0001691800000000, -0.0002422500000000 ] - [ -0.0000063000000000, -0.0001409200000000, -0.0001451800000000 ] - [ 0.0004194300000000, 0.0006387700000000, -0.0007741800000000 ] - [ 0.0001071400000000, -0.0000011500000000, 0.0001103200000000 ] - [ 0.0001376800000000, -0.0000422000000000, 0.0000830500000000 ] - [ 0.0001263600000000, -0.0000039800000000, 0.0001241400000000 ] - [ -0.0000501000000000, -0.0022814700000000, 0.0004494900000000 ] - [ 0.0000144100000000, -0.0001269500000000, 0.0001377800000000 ] - [ -0.0000284300000000, 0.0000801700000000, 0.0001141900000000 ] - [ 0.0000059900000000, -0.0001340100000000, 0.0001369600000000 ] - [ 0.0000275400000000, 0.0001283500000000, -0.0002111000000000 ] - [ 0.0000112900000000, 0.0000985500000000, -0.0002187600000000 ] - [ 0.0000057800000000, 0.0001471100000000, -0.0002187400000000 ] - [ 0.0000159700000000, 0.0001504300000000, -0.0002115800000000 ] - [ -0.0012832500000000, 0.0016472400000000, -0.0007409000000000 ] - [ -0.0000934300000000, -0.0000022000000000, -0.0001325300000000 ] - [ -0.0001486000000000, -0.0000871200000000, -0.0001420500000000 ] - [ -0.0001219800000000, -0.0000137900000000, -0.0001348600000000 ] - [ -0.0000702500000000, 0.0001311500000000, 0.0001867700000000 ] - [ 0.0001748400000000, 0.0002242300000000, 0.0001367500000000 ] - [ -0.0000641400000000, 0.0001092800000000, 0.0001868800000000 ] - [ 0.0000638000000000, 0.0000185200000000, 0.0001373800000000 ] - [ -0.0012794300000000, -0.0005793500000000, -0.0004606600000000 ] - [ 0.0002491700000000, -0.0000048300000000, -0.0001898700000000 ] - [ 0.0001121800000000, 0.0000333400000000, -0.0001380300000000 ] - [ 0.0001420100000000, 0.0000129100000000, -0.0001371500000000 ] - [ 0.0003539900000000, -0.0010576400000000, 0.0007573700000000 ] - [ -0.0001486600000000, -0.0000069900000000, 0.0001724000000000 ] - [ -0.0000478400000000, 0.0002452500000000, 0.0002550400000000 ] - [ -0.0001393100000000, 0.0000118100000000, 0.0001486000000000 ] - [ 0.0001533900000000, -0.0001720800000000, -0.0000140400000000 ] - [ 0.0001839200000000, -0.0001057700000000, 0.0005344000000000 ] - [ -0.0000007000000000, -0.0001245900000000, -0.0001098600000000 ] - [ 0.0000022400000000, -0.0001221100000000, -0.0001090100000000 ] - [ 0.0013369200000000, 0.0006886200000000, 0.0007563900000000 ] - [ 0.0001298600000000, 0.0000116400000000, 0.0002550100000000 ] - [ 0.0001315300000000, -0.0000289800000000, 0.0001727700000000 ] - [ 0.0001326100000000, -0.0000217300000000, 0.0001487100000000 ] - [ 0.0002013800000000, -0.0001644900000000, 0.0000292700000000 ] - [ -0.0002783100000000, -0.0002054100000000, 0.0000288300000000 ] - [ 0.0000138400000000, -0.0001147900000000, 0.0001186700000000 ] - [ -0.0000055900000000, -0.0001209700000000, 0.0001189600000000 ]