# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bda5907f-fcbc-4860-a9bd-105a69ed56c6/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Sr(H2N)2 / I4_1/amd (141) / materials id 696969](https://mdr.nims.go.jp/datasets/96cf7b7e-9e66-4da3-9139-14cfff085f7c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.712681990000000, 2.712681990000000, 5.455304765000000 ] # a - [ 2.712681990000000, -2.712681990000000, 5.455304765000000 ] # b - [ 2.712681990000000, 2.712681990000000, -5.455304765000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: H # 3 coordinates: [ 0.853717630000000, 0.703632540000000, 0.150085090000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.553547450000000, 0.703632540000000, 0.849914910000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.196452550000000, 0.546367460000000, 0.650085090000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.896282370000000, 0.546367460000000, 0.349914910000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.296367460000000, 0.446452550000000, 0.150085090000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.296367460000000, 0.146282370000000, 0.849914910000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.453632540000000, 0.103717630000000, 0.650085090000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.453632540000000, 0.803547450000000, 0.349914910000000 ] mass: 1.007940 - symbol: N # 11 coordinates: [ 0.237966660000000, 0.237966660000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.512033340000000, 0.012033340000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.762033340000000, 0.762033340000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.987966660000000, 0.487966660000000, 0.500000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.184319430675322, 0.091653907808760 ] # a* - [ 0.184319430675322, 0.000000000000000, 0.091653907808760 ] # b* - [ 0.184319430675322, 0.184319430675322, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.425363980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.425363980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.910609530000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.150085090000000, 0.703632540000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.849914910000000, 0.703632540000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.650085090000000, 0.546367460000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.349914910000000, 0.546367460000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.150085090000000, 0.000000000000000, 0.296367460000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.849914910000000, 0.000000000000000, 0.296367460000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.650085090000000, 0.000000000000000, 0.453632540000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.349914910000000, 0.000000000000000, 0.453632540000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.650085090000000, 0.203632540000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 14 coordinates: [ 0.500000000000000, 0.349914910000000, 0.203632540000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 15 coordinates: [ 0.500000000000000, 0.150085090000000, 0.046367460000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.849914910000000, 0.046367460000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 17 coordinates: [ 0.650085090000000, 0.500000000000000, 0.796367460000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.349914910000000, 0.500000000000000, 0.796367460000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.150085090000000, 0.500000000000000, 0.953632540000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.849914910000000, 0.500000000000000, 0.953632540000000 ] mass: 1.007940 reduced_to: 12 - symbol: N # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.737966660000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.512033340000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.262033340000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.487966660000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237966660000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.012033340000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762033340000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.987966660000000 ] mass: 14.006700 reduced_to: 24supercell: lattice: - [ 10.850727960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.850727960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.910609530000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: H # 17 coordinates: [ 0.000000000000000, 0.075042545000000, 0.703632540000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.075042545000000, 0.703632540000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.575042545000000, 0.703632540000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.575042545000000, 0.703632540000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.424957455000000, 0.703632540000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.500000000000000, 0.424957455000000, 0.703632540000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.924957455000000, 0.703632540000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.924957455000000, 0.703632540000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.325042545000000, 0.546367460000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.325042545000000, 0.546367460000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.000000000000000, 0.825042545000000, 0.546367460000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.500000000000000, 0.825042545000000, 0.546367460000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.174957455000000, 0.546367460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.500000000000000, 0.174957455000000, 0.546367460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.674957455000000, 0.546367460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.674957455000000, 0.546367460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.075042545000000, 0.000000000000000, 0.296367460000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.575042545000000, 0.000000000000000, 0.296367460000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.075042545000000, 0.500000000000000, 0.296367460000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.575042545000000, 0.500000000000000, 0.296367460000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.424957455000000, 0.000000000000000, 0.296367460000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.924957455000000, 0.000000000000000, 0.296367460000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.424957455000000, 0.500000000000000, 0.296367460000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.924957455000000, 0.500000000000000, 0.296367460000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.325042545000000, 0.000000000000000, 0.453632540000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.825042545000000, 0.000000000000000, 0.453632540000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.325042545000000, 0.500000000000000, 0.453632540000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.825042545000000, 0.500000000000000, 0.453632540000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.174957455000000, 0.000000000000000, 0.453632540000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.674957455000000, 0.000000000000000, 0.453632540000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.174957455000000, 0.500000000000000, 0.453632540000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.674957455000000, 0.500000000000000, 0.453632540000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.250000000000000, 0.325042545000000, 0.203632540000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 50 coordinates: [ 0.750000000000000, 0.325042545000000, 0.203632540000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 51 coordinates: [ 0.250000000000000, 0.825042545000000, 0.203632540000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 52 coordinates: [ 0.750000000000000, 0.825042545000000, 0.203632540000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 53 coordinates: [ 0.250000000000000, 0.174957455000000, 0.203632540000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 54 coordinates: [ 0.750000000000000, 0.174957455000000, 0.203632540000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 55 coordinates: [ 0.250000000000000, 0.674957455000000, 0.203632540000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 56 coordinates: [ 0.750000000000000, 0.674957455000000, 0.203632540000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 57 coordinates: [ 0.250000000000000, 0.075042545000000, 0.046367460000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 58 coordinates: [ 0.750000000000000, 0.075042545000000, 0.046367460000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 59 coordinates: [ 0.250000000000000, 0.575042545000000, 0.046367460000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 60 coordinates: [ 0.750000000000000, 0.575042545000000, 0.046367460000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 61 coordinates: [ 0.250000000000000, 0.424957455000000, 0.046367460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 62 coordinates: [ 0.750000000000000, 0.424957455000000, 0.046367460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 63 coordinates: [ 0.250000000000000, 0.924957455000000, 0.046367460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 64 coordinates: [ 0.750000000000000, 0.924957455000000, 0.046367460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 65 coordinates: [ 0.325042545000000, 0.250000000000000, 0.796367460000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 66 coordinates: [ 0.825042545000000, 0.250000000000000, 0.796367460000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 67 coordinates: [ 0.325042545000000, 0.750000000000000, 0.796367460000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 68 coordinates: [ 0.825042545000000, 0.750000000000000, 0.796367460000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 69 coordinates: [ 0.174957455000000, 0.250000000000000, 0.796367460000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 70 coordinates: [ 0.674957455000000, 0.250000000000000, 0.796367460000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 71 coordinates: [ 0.174957455000000, 0.750000000000000, 0.796367460000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 72 coordinates: [ 0.674957455000000, 0.750000000000000, 0.796367460000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 73 coordinates: [ 0.075042545000000, 0.250000000000000, 0.953632540000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 74 coordinates: [ 0.575042545000000, 0.250000000000000, 0.953632540000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 75 coordinates: [ 0.075042545000000, 0.750000000000000, 0.953632540000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 76 coordinates: [ 0.575042545000000, 0.750000000000000, 0.953632540000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 77 coordinates: [ 0.424957455000000, 0.250000000000000, 0.953632540000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 78 coordinates: [ 0.924957455000000, 0.250000000000000, 0.953632540000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 79 coordinates: [ 0.424957455000000, 0.750000000000000, 0.953632540000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 80 coordinates: [ 0.924957455000000, 0.750000000000000, 0.953632540000000 ] mass: 1.007940 reduced_to: 45 - symbol: N # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.737966660000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.737966660000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.737966660000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.737966660000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.512033340000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.512033340000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.512033340000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.512033340000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.262033340000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.262033340000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.262033340000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.262033340000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.487966660000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.487966660000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.487966660000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.487966660000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237966660000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.237966660000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.237966660000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.237966660000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.012033340000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.012033340000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.012033340000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.012033340000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762033340000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.762033340000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.762033340000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.762033340000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.987966660000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.987966660000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.987966660000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.987966660000000 ] mass: 14.006700 reduced_to: 93born_effective_charge:- # 1 (Sr) - [ 2.108840930000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.108840930000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.403570690000000 ]- # 2 (Sr) - [ 2.108840930000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.108840930000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.403570690000000 ]- # 3 (H) - [ 0.306092710000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.033319620000000, 0.149046960000000 ] - [ -0.000000000000000, 0.146209270000000, -0.025410920000000 ]- # 4 (H) - [ 0.306092710000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.033319620000000, -0.149046960000000 ] - [ 0.000000000000000, -0.146209270000000, -0.025410920000000 ]- # 5 (H) - [ 0.306092710000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.033319620000000, -0.149046960000000 ] - [ -0.000000000000000, -0.146209270000000, -0.025410920000000 ]- # 6 (H) - [ 0.306092710000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.033319620000000, 0.149046960000000 ] - [ 0.000000000000000, 0.146209270000000, -0.025410920000000 ]- # 7 (H) - [ 0.033319620000000, -0.000000000000000, -0.149046960000000 ] - [ 0.000000000000000, 0.306092710000000, 0.000000000000000 ] - [ -0.146209270000000, 0.000000000000000, -0.025410920000000 ]- # 8 (H) - [ 0.033319620000000, -0.000000000000000, 0.149046960000000 ] - [ 0.000000000000000, 0.306092710000000, -0.000000000000000 ] - [ 0.146209270000000, -0.000000000000000, -0.025410920000000 ]- # 9 (H) - [ 0.033319620000000, 0.000000000000000, 0.149046960000000 ] - [ -0.000000000000000, 0.306092710000000, 0.000000000000000 ] - [ 0.146209270000000, 0.000000000000000, -0.025410920000000 ]- # 10 (H) - [ 0.033319620000000, 0.000000000000000, -0.149046960000000 ] - [ -0.000000000000000, 0.306092710000000, -0.000000000000000 ] - [ -0.146209270000000, -0.000000000000000, -0.025410920000000 ]- # 11 (N) - [ -0.842922090000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.944743490000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.150963510000000 ]- # 12 (N) - [ -0.842922090000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.944743490000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.150963510000000 ]- # 13 (N) - [ -1.944743490000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.842922090000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.150963510000000 ]- # 14 (N) - [ -1.944743490000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.842922090000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.150963510000000 ]dielectric_constant: - [ 2.934370190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.934370190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.984304860000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0607474500000000, 0.0000000000000000, 0.0001161000000000 ] - [ 0.0089442400000000, 0.0000000000000000, 0.0000005300000000 ] - [ -0.0007181900000000, 0.0000000000000000, 0.0000000700000000 ] - [ 0.0007981800000000, 0.0000000000000000, 0.0000000600000000 ] - [ 0.0050371100000000, 0.0000000000000000, 0.0102534000000000 ] - [ 0.0050572200000000, 0.0000000000000000, -0.0103285900000000 ] - [ -0.0000152100000000, 0.0000000000000000, 0.0000091700000000 ] - [ -0.0000201600000000, 0.0000000000000000, -0.0000076700000000 ] - [ -0.0000206000000000, 0.0001581300000000, 0.0000565800000000 ] - [ -0.0000256900000000, -0.0001569400000000, -0.0000572500000000 ] - [ -0.0000206000000000, -0.0001581300000000, 0.0000565800000000 ] - [ -0.0000256900000000, 0.0001569400000000, -0.0000572500000000 ] - [ -0.0035290600000000, 0.0000194600000000, -0.0000156100000000 ] - [ 0.0019152700000000, -0.0000001700000000, 0.0000007400000000 ] - [ -0.0035290600000000, -0.0000194600000000, -0.0000156100000000 ] - [ 0.0019152700000000, 0.0000001700000000, 0.0000007400000000 ] - [ 0.0004822900000000, -0.0004971600000000, -0.0001238700000000 ] - [ 0.0004833500000000, -0.0005224900000000, 0.0005951300000000 ] - [ 0.0000090000000000, -0.0005611000000000, 0.0002719600000000 ] - [ 0.0000082700000000, -0.0004598500000000, 0.0001971100000000 ] - [ 0.0004822900000000, 0.0004971600000000, -0.0001238700000000 ] - [ 0.0004833500000000, 0.0005224900000000, 0.0005951300000000 ] - [ 0.0000090000000000, 0.0005611000000000, 0.0002719600000000 ] - [ 0.0000082700000000, 0.0004598500000000, 0.0001971100000000 ] - [ 0.0043616900000000, -0.0018111300000000, -0.0011221600000000 ] - [ 0.0044095900000000, 0.0008045400000000, 0.0006563600000000 ] - [ -0.0000041500000000, -0.0004003500000000, -0.0002698900000000 ] - [ -0.0000050600000000, -0.0006215000000000, -0.0001995300000000 ] - [ 0.0043616900000000, 0.0018111300000000, -0.0011221600000000 ] - [ 0.0044095900000000, -0.0008045400000000, 0.0006563600000000 ] - [ -0.0000041500000000, 0.0004003500000000, -0.0002698900000000 ] - [ -0.0000050600000000, 0.0006215000000000, -0.0001995300000000 ] - [ -0.0010177400000000, 0.0007480700000000, -0.0001277700000000 ] - [ -0.0001520700000000, -0.0003200600000000, -0.0003095100000000 ] - [ -0.0010177400000000, -0.0007480700000000, -0.0001277700000000 ] - [ -0.0001520700000000, 0.0003200600000000, -0.0003095100000000 ] - [ -0.0000021600000000, -0.0007507100000000, -0.0003418500000000 ] - [ 0.0008660600000000, 0.0003177500000000, -0.0001595500000000 ] - [ -0.0000021600000000, 0.0007507100000000, -0.0003418500000000 ] - [ 0.0008660600000000, -0.0003177500000000, -0.0001595500000000 ] - [ -0.0000193600000000, -0.0036658900000000, -0.0013038000000000 ] - [ -0.0004701400000000, 0.0005747300000000, 0.0005606000000000 ] - [ -0.0000193600000000, 0.0036658900000000, -0.0013038000000000 ] - [ -0.0004701400000000, -0.0005747300000000, 0.0005606000000000 ] - [ 0.0010154000000000, 0.0036695900000000, 0.0017659100000000 ] - [ 0.0005513100000000, -0.0005744400000000, -0.0000921000000000 ] - [ 0.0010154000000000, -0.0036695900000000, 0.0017659100000000 ] - [ 0.0005513100000000, 0.0005744400000000, -0.0000921000000000 ] - [ 0.0000224700000000, -0.0005070400000000, 0.0002375600000000 ] - [ 0.0001228800000000, -0.0005106000000000, 0.0002346000000000 ] - [ -0.0001439800000000, -0.0005095500000000, 0.0002341700000000 ] - [ 0.0001497200000000, -0.0005116600000000, 0.0002354300000000 ] - [ 0.0000224700000000, 0.0005070400000000, 0.0002375600000000 ] - [ 0.0001228800000000, 0.0005106000000000, 0.0002346000000000 ] - [ -0.0001439800000000, 0.0005095500000000, 0.0002341700000000 ] - [ 0.0001497200000000, 0.0005116600000000, 0.0002354300000000 ] - [ -0.0001179700000000, -0.0005104700000000, -0.0002345400000000 ] - [ 0.0001374400000000, -0.0005099600000000, -0.0002342800000000 ] - [ -0.0001148300000000, -0.0005107100000000, -0.0002342900000000 ] - [ 0.0001180600000000, -0.0005100100000000, -0.0002342800000000 ] - [ -0.0001179700000000, 0.0005104700000000, -0.0002345400000000 ] - [ 0.0001374400000000, 0.0005099600000000, -0.0002342800000000 ] - [ -0.0001148300000000, 0.0005107100000000, -0.0002342900000000 ] - [ 0.0001180600000000, 0.0005100100000000, -0.0002342800000000 ] - [ -0.0002715200000000, 0.0000000000000000, 0.0020605000000000 ] - [ -0.0004788300000000, 0.0000000000000000, -0.0007659600000000 ] - [ -0.0005221500000000, 0.0000000000000000, -0.0001544400000000 ] - [ -0.0005019900000000, 0.0000000000000000, -0.0003201300000000 ] - [ 0.0007460200000000, 0.0000000000000000, -0.0025219800000000 ] - [ 0.0005413000000000, 0.0000000000000000, 0.0002994100000000 ] - [ 0.0004999900000000, 0.0000000000000000, -0.0003144300000000 ] - [ 0.0005196900000000, 0.0000000000000000, -0.0001494400000000 ] - [ -0.0006561700000000, 0.0000000000000000, 0.0000033500000000 ] - [ -0.0003723400000000, 0.0000000000000000, 0.0004893400000000 ] - [ -0.0006020300000000, 0.0000000000000000, 0.0001724900000000 ] - [ -0.0004167500000000, 0.0000000000000000, 0.0002954600000000 ] - [ 0.0003639900000000, 0.0000000000000000, 0.0004681500000000 ] - [ 0.0006487600000000, 0.0000000000000000, -0.0000182400000000 ] - [ 0.0004180300000000, 0.0000000000000000, 0.0002968300000000 ] - [ 0.0006034300000000, 0.0000000000000000, 0.0001734500000000 ] - [ 0.0054326200000000, 0.0000000000000000, 0.0004225400000000 ] - [ -0.0018521600000000, 0.0000000000000000, 0.0004804800000000 ] - [ 0.0004056200000000, 0.0000000000000000, 0.0004845800000000 ] - [ -0.0004304200000000, 0.0000000000000000, 0.0004855200000000 ] - [ 0.0043238700000000, 0.0000266400000000, -0.0004820400000000 ] - [ -0.0014352600000000, -0.0000010800000000, -0.0004836400000000 ] - [ 0.0043238700000000, -0.0000266400000000, -0.0004820400000000 ] - [ -0.0014352600000000, 0.0000010800000000, -0.0004836400000000 ] - [ 0.0052448600000000, 0.0000000000000000, -0.0004327000000000 ] - [ -0.0025753800000000, 0.0000000000000000, -0.0004854300000000 ] - [ 0.0006233100000000, 0.0000000000000000, -0.0004816800000000 ] - [ -0.0006428100000000, 0.0000000000000000, -0.0004881800000000 ] - [ 0.0059846500000000, 0.0000000000000000, -0.0009790700000000 ] - [ 0.0068840900000000, 0.0000000000000000, 0.0019174100000000 ] - [ 0.0000230800000000, 0.0000000000000000, 0.0006199600000000 ] - [ 0.0000271000000000, 0.0000000000000000, 0.0003476400000000 ] - [ -0.0000866900000000, -0.0014812800000000, -0.0005163900000000 ] - [ -0.0000835000000000, 0.0014899300000000, 0.0014893900000000 ] - [ -0.0000866900000000, 0.0014812800000000, -0.0005163900000000 ] - [ -0.0000835000000000, -0.0014899300000000, 0.0014893900000000 ] - [ 0.0000287100000000, 0.0000000000000000, -0.0010336500000000 ] - [ 0.0000335300000000, 0.0000000000000000, 0.0000672300000000 ] - [ 0.0000057700000000, 0.0000000000000000, -0.0004593100000000 ] - [ 0.0000074000000000, 0.0000000000000000, -0.0005056600000000 ] - [ -0.0003774800000000, -0.0003704400000000, 0.0002113300000000 ] - [ -0.0003725600000000, 0.0003691200000000, -0.0011816900000000 ] - [ -0.0003774800000000, 0.0003704400000000, 0.0002113300000000 ] - [ -0.0003725600000000, -0.0003691200000000, -0.0011816900000000 ] - [ 0.0006991100000000, -0.0000015700000000, 0.0004871400000000 ] - [ -0.0007250600000000, -0.0000001800000000, 0.0004814800000000 ] - [ 0.0006991100000000, 0.0000015700000000, 0.0004871400000000 ] - [ -0.0007250600000000, 0.0000001800000000, 0.0004814800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0760594700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012256700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012322400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007813600000000 ] - [ 0.0102557000000000, 0.0000000000000000, 0.0046169100000000 ] - [ -0.0102557000000000, 0.0000000000000000, 0.0046169100000000 ] - [ 0.0000101500000000, 0.0000000000000000, 0.0000093400000000 ] - [ -0.0000101500000000, 0.0000000000000000, 0.0000093400000000 ] - [ -0.0000584000000000, 0.0000553300000000, 0.0022830800000000 ] - [ 0.0000584000000000, 0.0000553300000000, 0.0022830800000000 ] - [ -0.0000584000000000, -0.0000553300000000, 0.0022830800000000 ] - [ 0.0000584000000000, -0.0000553300000000, 0.0022830800000000 ] - [ 0.0000000000000000, -0.0103255900000000, 0.0046254500000000 ] - [ 0.0000000000000000, -0.0000071700000000, 0.0000029700000000 ] - [ 0.0000000000000000, 0.0103255900000000, 0.0046254500000000 ] - [ 0.0000000000000000, 0.0000071700000000, 0.0000029700000000 ] - [ -0.0010598100000000, -0.0005290200000000, -0.0002738400000000 ] - [ 0.0010598100000000, -0.0005290200000000, -0.0002738400000000 ] - [ 0.0000921700000000, -0.0006178800000000, 0.0000595700000000 ] - [ -0.0000921700000000, -0.0006178800000000, 0.0000595700000000 ] - [ -0.0010598100000000, 0.0005290200000000, -0.0002738400000000 ] - [ 0.0010598100000000, 0.0005290200000000, -0.0002738400000000 ] - [ 0.0000921700000000, 0.0006178800000000, 0.0000595700000000 ] - [ -0.0000921700000000, 0.0006178800000000, 0.0000595700000000 ] - [ -0.0021602900000000, 0.0008190100000000, 0.0000119000000000 ] - [ 0.0021602900000000, 0.0008190100000000, 0.0000119000000000 ] - [ -0.0000065400000000, -0.0004346500000000, -0.0002758600000000 ] - [ 0.0000065400000000, -0.0004346500000000, -0.0002758600000000 ] - [ -0.0021602900000000, -0.0008190100000000, 0.0000119000000000 ] - [ 0.0021602900000000, -0.0008190100000000, 0.0000119000000000 ] - [ -0.0000065400000000, 0.0004346500000000, -0.0002758600000000 ] - [ 0.0000065400000000, 0.0004346500000000, -0.0002758600000000 ] - [ -0.0004907100000000, 0.0010542200000000, -0.0007364200000000 ] - [ -0.0004032900000000, -0.0000902700000000, -0.0004070700000000 ] - [ -0.0004907100000000, -0.0010542200000000, -0.0007364200000000 ] - [ -0.0004032900000000, 0.0000902700000000, -0.0004070700000000 ] - [ 0.0004907100000000, 0.0010542200000000, -0.0007364200000000 ] - [ 0.0004032900000000, -0.0000902700000000, -0.0004070700000000 ] - [ 0.0004907100000000, -0.0010542200000000, -0.0007364200000000 ] - [ 0.0004032900000000, 0.0000902700000000, -0.0004070700000000 ] - [ -0.0018377100000000, 0.0021779600000000, 0.0004925000000000 ] - [ -0.0005836700000000, 0.0000075700000000, 0.0001939700000000 ] - [ -0.0018377100000000, -0.0021779600000000, 0.0004925000000000 ] - [ -0.0005836700000000, -0.0000075700000000, 0.0001939700000000 ] - [ 0.0018377100000000, 0.0021779600000000, 0.0004925000000000 ] - [ 0.0005836700000000, 0.0000075700000000, 0.0001939700000000 ] - [ 0.0018377100000000, -0.0021779600000000, 0.0004925000000000 ] - [ 0.0005836700000000, -0.0000075700000000, 0.0001939700000000 ] - [ 0.0000000000000000, 0.0005260800000000, 0.0005516900000000 ] - [ 0.0000000000000000, -0.0005406000000000, 0.0004162800000000 ] - [ 0.0000000000000000, -0.0003977700000000, 0.0004620700000000 ] - [ 0.0000000000000000, -0.0004544500000000, 0.0003612500000000 ] - [ 0.0000000000000000, -0.0005260800000000, 0.0005516900000000 ] - [ 0.0000000000000000, 0.0005406000000000, 0.0004162800000000 ] - [ 0.0000000000000000, 0.0003977700000000, 0.0004620700000000 ] - [ 0.0000000000000000, 0.0004544500000000, 0.0003612500000000 ] - [ 0.0000000000000000, -0.0006275500000000, 0.0003743200000000 ] - [ 0.0000000000000000, -0.0005930000000000, -0.0002233600000000 ] - [ 0.0000000000000000, -0.0007990500000000, -0.0005645800000000 ] - [ 0.0000000000000000, -0.0005989900000000, -0.0002420300000000 ] - [ 0.0000000000000000, 0.0006275500000000, 0.0003743200000000 ] - [ 0.0000000000000000, 0.0005930000000000, -0.0002233600000000 ] - [ 0.0000000000000000, 0.0007990500000000, -0.0005645800000000 ] - [ 0.0000000000000000, 0.0005989900000000, -0.0002420300000000 ] - [ -0.0015327900000000, 0.0000000000000000, 0.0001799800000000 ] - [ -0.0006212900000000, 0.0000000000000000, -0.0000052300000000 ] - [ -0.0004779700000000, 0.0000000000000000, -0.0000504600000000 ] - [ -0.0005647700000000, 0.0000000000000000, -0.0001064300000000 ] - [ 0.0015327900000000, 0.0000000000000000, 0.0001799800000000 ] - [ 0.0006212900000000, 0.0000000000000000, -0.0000052300000000 ] - [ 0.0004779700000000, 0.0000000000000000, -0.0000504600000000 ] - [ 0.0005647700000000, 0.0000000000000000, -0.0001064300000000 ] - [ -0.0003860600000000, 0.0000000000000000, 0.0008406900000000 ] - [ -0.0002185300000000, 0.0000000000000000, -0.0000966100000000 ] - [ -0.0004256100000000, 0.0000000000000000, 0.0002437900000000 ] - [ -0.0004197100000000, 0.0000000000000000, 0.0002251400000000 ] - [ 0.0003860600000000, 0.0000000000000000, 0.0008406900000000 ] - [ 0.0002185300000000, 0.0000000000000000, -0.0000966100000000 ] - [ 0.0004256100000000, 0.0000000000000000, 0.0002437900000000 ] - [ 0.0004197100000000, 0.0000000000000000, 0.0002251400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0220529400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004154100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008590400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005059600000000 ] - [ 0.0000000000000000, -0.0022952200000000, 0.0041192300000000 ] - [ 0.0000000000000000, -0.0000340000000000, -0.0000097300000000 ] - [ 0.0000000000000000, 0.0022952200000000, 0.0041192300000000 ] - [ 0.0000000000000000, 0.0000340000000000, -0.0000097300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0198395500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001158300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005510100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004640600000000 ] - [ 0.0023161600000000, 0.0000000000000000, 0.0050869000000000 ] - [ -0.0023161600000000, 0.0000000000000000, 0.0050869000000000 ] - [ 0.0000298500000000, 0.0000000000000000, 0.0009570000000000 ] - [ -0.0000298500000000, 0.0000000000000000, 0.0009570000000000 ] - [ -0.0006875700000000, -0.0014303500000000, 0.0001835400000000 ] - [ 0.0006875700000000, -0.0014303500000000, 0.0001835400000000 ] - [ -0.0006875700000000, 0.0014303500000000, 0.0001835400000000 ] - [ 0.0006875700000000, 0.0014303500000000, 0.0001835400000000 ] - [ -0.0004670500000000, 0.0000000000000000, -0.0023991300000000 ] - [ 0.0004670500000000, 0.0000000000000000, -0.0023991300000000 ] - [ 0.0000212100000000, 0.0000000000000000, -0.0010191300000000 ] - [ -0.0000212100000000, 0.0000000000000000, -0.0010191300000000 ] - [ 0.0014377600000000, 0.0006913700000000, -0.0007751500000000 ] - [ -0.0014377600000000, 0.0006913700000000, -0.0007751500000000 ] - [ 0.0014377600000000, -0.0006913700000000, -0.0007751500000000 ] - [ -0.0014377600000000, -0.0006913700000000, -0.0007751500000000 ] - [ 0.0000000000000000, 0.0004659500000000, -0.0014345500000000 ] - [ 0.0000000000000000, -0.0000212700000000, -0.0000558500000000 ] - [ 0.0000000000000000, -0.0004659500000000, -0.0014345500000000 ] - [ 0.0000000000000000, 0.0000212700000000, -0.0000558500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004717900000000, 0.0007493400000000, -0.0010572600000000 ] - [ 0.0004939100000000, -0.0007493900000000, 0.0010571800000000 ] - [ 0.0000073800000000, -0.0003202100000000, 0.0000887800000000 ] - [ 0.0000100000000000, 0.0003174300000000, -0.0000934100000000 ] - [ -0.0001179000000000, 0.0000014800000000, 0.0000092600000000 ] - [ 0.0001376500000000, 0.0000014200000000, 0.0000017900000000 ] - [ -0.0001146000000000, -0.0000009600000000, 0.0000007400000000 ] - [ 0.0001178000000000, -0.0000012600000000, 0.0000013300000000 ] - [ 0.0000221700000000, 0.0000032000000000, 0.0000237400000000 ] - [ 0.0001233200000000, 0.0000003600000000, 0.0000036400000000 ] - [ -0.0001443200000000, -0.0000010600000000, 0.0000000700000000 ] - [ 0.0001500400000000, -0.0000002600000000, 0.0000004600000000 ] - [ 0.0044223500000000, -0.0036819300000000, 0.0021728700000000 ] - [ 0.0043490300000000, 0.0036534800000000, -0.0021656800000000 ] - [ -0.0000071100000000, 0.0005728100000000, 0.0000058300000000 ] - [ -0.0000019200000000, -0.0005759300000000, -0.0000081600000000 ] - [ -0.0108277000000000, -0.0018899800000000, 0.0012813300000000 ] - [ 0.0001466400000000, -0.0005104700000000, 0.0002345900000000 ] - [ 0.0000515000000000, -0.0005103400000000, 0.0002351500000000 ] - [ -0.0000501000000000, -0.0005102600000000, 0.0002340700000000 ] - [ -0.0001640000000000, 0.0005097600000000, 0.0002355000000000 ] - [ 0.0001496400000000, 0.0005102900000000, 0.0002342100000000 ] - [ 0.0010724600000000, 0.0005011900000000, 0.0001857400000000 ] - [ 0.0000663900000000, 0.0005105400000000, 0.0002346200000000 ] - [ -0.0001297800000000, -0.0005116600000000, -0.0002345500000000 ] - [ 0.0000643600000000, -0.0005108100000000, -0.0002349100000000 ] - [ -0.0001298300000000, -0.0005081800000000, -0.0002352700000000 ] - [ 0.0000643900000000, -0.0005100000000000, -0.0002344800000000 ] - [ -0.0017577900000000, 0.0005046200000000, -0.0002147600000000 ] - [ 0.0001373200000000, 0.0005109000000000, -0.0002350100000000 ] - [ 0.0000521700000000, 0.0005099700000000, -0.0002349700000000 ] - [ -0.0000166700000000, 0.0005099500000000, -0.0002343300000000 ] - [ -0.0005180100000000, -0.0000147200000000, -0.0002253800000000 ] - [ -0.0004988900000000, -0.0000034600000000, -0.0002046300000000 ] - [ -0.0005136100000000, -0.0000042900000000, -0.0002290100000000 ] - [ -0.0005079800000000, -0.0000007500000000, -0.0002380200000000 ] - [ 0.0005221200000000, 0.0000037100000000, -0.0002645000000000 ] - [ 0.0005047400000000, 0.0000157600000000, -0.0002432600000000 ] - [ 0.0005118700000000, 0.0000005600000000, -0.0002301600000000 ] - [ 0.0005074100000000, 0.0000028700000000, -0.0002385100000000 ] - [ -0.0005771700000000, 0.0001909600000000, 0.0005147200000000 ] - [ -0.0004174800000000, 0.0001124200000000, 0.0004512100000000 ] - [ -0.0004979700000000, -0.0000011500000000, 0.0002484600000000 ] - [ -0.0005212300000000, 0.0000106700000000, 0.0002202700000000 ] - [ 0.0006010900000000, -0.0001094400000000, 0.0000249700000000 ] - [ 0.0004408000000000, -0.0001910100000000, -0.0000440000000000 ] - [ 0.0004997900000000, -0.0000127300000000, 0.0002508900000000 ] - [ 0.0005232000000000, 0.0000014400000000, 0.0002214000000000 ] - [ -0.0000005700000000, -0.0005186300000000, 0.0002694700000000 ] - [ -0.0000002200000000, -0.0005022800000000, 0.0001996100000000 ] - [ -0.0000006200000000, -0.0005235000000000, 0.0002199500000000 ] - [ -0.0000001900000000, -0.0004974200000000, 0.0002497400000000 ] - [ 0.0000079200000000, 0.0005177800000000, 0.0002373000000000 ] - [ 0.0000082700000000, 0.0005033400000000, 0.0002319400000000 ] - [ 0.0000028000000000, 0.0005223400000000, 0.0002499600000000 ] - [ 0.0000031500000000, 0.0004984400000000, 0.0002196500000000 ] - [ 0.0001511300000000, -0.0005192700000000, -0.0001646700000000 ] - [ 0.0001521400000000, -0.0005013500000000, -0.0003062300000000 ] - [ 0.0000030100000000, -0.0005231700000000, -0.0002710500000000 ] - [ 0.0000033200000000, -0.0004973200000000, -0.0001970100000000 ] - [ -0.0000020800000000, 0.0005253900000000, -0.0002101700000000 ] - [ -0.0000016400000000, 0.0004950400000000, -0.0002579000000000 ] - [ -0.0000952100000000, 0.0005013700000000, -0.0003637800000000 ] - [ -0.0000931700000000, 0.0005194600000000, -0.0001078200000000 ] - [ -0.0006664000000000, -0.0004651200000000, -0.0002882700000000 ] - [ -0.0003659800000000, -0.0009445900000000, -0.0008463900000000 ] - [ -0.0004010600000000, -0.0000902800000000, -0.0002691400000000 ] - [ -0.0005755500000000, -0.0004655700000000, -0.0000483300000000 ] - [ 0.0006489200000000, 0.0009492000000000, 0.0003730900000000 ] - [ 0.0003499900000000, 0.0004636100000000, -0.0001787900000000 ] - [ 0.0004431300000000, 0.0004631000000000, -0.0004203900000000 ] - [ 0.0006194000000000, 0.0000900800000000, -0.0001997000000000 ] - [ -0.0004526900000000, 0.0001113200000000, 0.0002958800000000 ] - [ -0.0004982900000000, 0.0000121200000000, 0.0001957600000000 ] - [ -0.0005823100000000, 0.0001915800000000, 0.0001827200000000 ] - [ -0.0005104500000000, -0.0000017000000000, 0.0002445800000000 ] - [ 0.0005224900000000, -0.0000113100000000, 0.0002733400000000 ] - [ 0.0005737000000000, -0.0001104900000000, 0.0001716600000000 ] - [ 0.0005088300000000, 0.0000009100000000, 0.0002233900000000 ] - [ 0.0004412200000000, -0.0001903800000000, 0.0002839500000000 ] - [ -0.0013670800000000, -0.0008893500000000, 0.0002208100000000 ] - [ -0.0013669200000000, 0.0008778800000000, 0.0007495600000000 ] - [ 0.0003867800000000, -0.0001220800000000, 0.0004319400000000 ] - [ 0.0003869800000000, 0.0001318800000000, 0.0005383600000000 ] - [ -0.0009236000000000, 0.0001898400000000, -0.0000531600000000 ] - [ -0.0009274400000000, -0.0001948900000000, -0.0009062600000000 ] - [ 0.0000053200000000, -0.0001047200000000, -0.0004460300000000 ] - [ 0.0000021700000000, 0.0001084200000000, -0.0005239800000000 ] - [ 0.0000072100000000, -0.0000461700000000, -0.0003927300000000 ] - [ 0.0000024300000000, 0.0000452200000000, -0.0005767400000000 ] - [ -0.0000010200000000, 0.0000475800000000, -0.0004478900000000 ] - [ -0.0000028200000000, -0.0000467500000000, -0.0005196500000000 ] - [ 0.0013933500000000, 0.0000045700000000, 0.0004672300000000 ] - [ -0.0003653500000000, -0.0000004600000000, 0.0004841100000000 ] - [ 0.0001027600000000, -0.0000007800000000, 0.0004859600000000 ] - [ -0.0001179900000000, 0.0000004400000000, 0.0004821300000000 ] - [ 0.0001836200000000, -0.0000025500000000, 0.0004793000000000 ] - [ -0.0000626100000000, -0.0000004100000000, 0.0004823700000000 ] - [ 0.0000366000000000, 0.0000023400000000, 0.0004792800000000 ] - [ -0.0000381500000000, 0.0000005800000000, 0.0004812300000000 ] - [ 0.0001341300000000, -0.0000010800000000, -0.0004843300000000 ] - [ -0.0000812500000000, -0.0000015500000000, -0.0004850400000000 ] - [ -0.0000990500000000, -0.0000005100000000, -0.0004785000000000 ] - [ -0.0000228200000000, 0.0000015100000000, -0.0004810800000000 ] - [ 0.0045284500000000, 0.0014193200000000, -0.0015196100000000 ] - [ -0.0010732100000000, 0.0000007200000000, -0.0004874200000000 ] - [ 0.0002057600000000, 0.0000014200000000, -0.0004847100000000 ] - [ -0.0002089300000000, 0.0000001700000000, -0.0004808000000000 ] - [ 0.0001884600000000, 0.0005049700000000, 0.0004581000000000 ] - [ 0.0001937900000000, -0.0005037500000000, 0.0004978700000000 ] - [ 0.0000011200000000, -0.0000967300000000, 0.0004298800000000 ] - [ -0.0000009500000000, 0.0000973300000000, 0.0005349600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000117900000000, -0.0005114500000000, -0.0000145300000000 ] - [ -0.0000117900000000, -0.0005114500000000, -0.0000145300000000 ] - [ -0.0000485000000000, 0.0003557600000000, -0.0001065500000000 ] - [ 0.0000485000000000, 0.0003557600000000, -0.0001065500000000 ] - [ 0.0000000000000000, -0.0001449200000000, 0.0001187100000000 ] - [ 0.0000000000000000, -0.0000917500000000, 0.0000839300000000 ] - [ 0.0000000000000000, 0.0001370700000000, 0.0002892100000000 ] - [ 0.0000000000000000, 0.0000929800000000, 0.0000896800000000 ] - [ 0.0000000000000000, 0.0002472500000000, 0.0010090300000000 ] - [ 0.0000000000000000, -0.0000110500000000, -0.0000318100000000 ] - [ 0.0000000000000000, 0.0000296200000000, 0.0001110800000000 ] - [ 0.0000000000000000, 0.0000087600000000, 0.0000545000000000 ] - [ -0.0013184500000000, 0.0005136000000000, -0.0013253900000000 ] - [ 0.0013184500000000, 0.0005136000000000, -0.0013253900000000 ] - [ 0.0001109800000000, 0.0000389900000000, -0.0000737800000000 ] - [ -0.0001109800000000, 0.0000389900000000, -0.0000737800000000 ] - [ 0.0000000000000000, -0.2587546000000000, 0.1600680000000000 ] - [ 0.0000000000000000, -0.0005597400000000, 0.0002152100000000 ] - [ 0.0000000000000000, -0.0005684900000000, 0.0001711500000000 ] - [ 0.0000000000000000, -0.0005129200000000, 0.0002211900000000 ] - [ 0.0000000000000000, 0.0005924700000000, 0.0001477600000000 ] - [ 0.0000000000000000, 0.0005145100000000, 0.0002215300000000 ] - [ 0.0000000000000000, 0.0251383200000000, -0.0221567100000000 ] - [ 0.0000000000000000, 0.0005585200000000, 0.0002193700000000 ] - [ 0.0000000000000000, -0.0000707900000000, -0.0003803500000000 ] - [ 0.0000000000000000, -0.0004905300000000, -0.0002396500000000 ] - [ 0.0000000000000000, -0.0000744400000000, -0.0004768300000000 ] - [ 0.0000000000000000, -0.0004900700000000, -0.0002706200000000 ] - [ 0.0000000000000000, -0.0013154400000000, -0.0001718400000000 ] - [ 0.0000000000000000, 0.0004873200000000, -0.0002698000000000 ] - [ 0.0000000000000000, 0.0003451100000000, -0.0003438300000000 ] - [ 0.0000000000000000, 0.0004932400000000, -0.0002385400000000 ] - [ -0.0005535500000000, -0.0000065100000000, -0.0002168800000000 ] - [ -0.0005138300000000, -0.0000032100000000, -0.0002124600000000 ] - [ -0.0005134900000000, 0.0000114800000000, -0.0002464300000000 ] - [ -0.0005173400000000, 0.0000018700000000, -0.0002365600000000 ] - [ 0.0005138300000000, -0.0000032100000000, -0.0002124600000000 ] - [ 0.0005535500000000, -0.0000065100000000, -0.0002168800000000 ] - [ 0.0005173400000000, 0.0000018700000000, -0.0002365600000000 ] - [ 0.0005134900000000, 0.0000114800000000, -0.0002464300000000 ] - [ -0.0003708400000000, -0.0000720900000000, 0.0000888000000000 ] - [ -0.0003422200000000, 0.0000616000000000, 0.0006252700000000 ] - [ -0.0005140100000000, -0.0000008400000000, 0.0002515500000000 ] - [ -0.0005145500000000, 0.0000118600000000, 0.0002463000000000 ] - [ 0.0003422200000000, 0.0000616000000000, 0.0006252700000000 ] - [ 0.0003708400000000, -0.0000720900000000, 0.0000888000000000 ] - [ 0.0005145500000000, 0.0000118600000000, 0.0002463000000000 ] - [ 0.0005140100000000, -0.0000008400000000, 0.0002515500000000 ] - [ 0.0000135300000000, -0.0004928300000000, 0.0002274600000000 ] - [ -0.0000135300000000, -0.0004928300000000, 0.0002274600000000 ] - [ 0.0000083300000000, -0.0004928200000000, 0.0002554400000000 ] - [ -0.0000083300000000, -0.0004928200000000, 0.0002554400000000 ] - [ 0.0000072800000000, 0.0004890300000000, 0.0002579500000000 ] - [ -0.0000072800000000, 0.0004890300000000, 0.0002579500000000 ] - [ 0.0000125300000000, 0.0004954500000000, 0.0002243900000000 ] - [ -0.0000125300000000, 0.0004954500000000, 0.0002243900000000 ] - [ 0.0000084500000000, -0.0005229900000000, -0.0001848600000000 ] - [ -0.0000084500000000, -0.0005229900000000, -0.0001848600000000 ] - [ 0.0000126400000000, -0.0005147400000000, -0.0002263200000000 ] - [ -0.0000126400000000, -0.0005147400000000, -0.0002263200000000 ] - [ 0.0000146300000000, 0.0005159000000000, -0.0002242200000000 ] - [ -0.0000146300000000, 0.0005159000000000, -0.0002242200000000 ] - [ -0.0000087900000000, 0.0005244900000000, -0.0002020300000000 ] - [ 0.0000087900000000, 0.0005244900000000, -0.0002020300000000 ] - [ -0.0005373500000000, -0.0000659400000000, -0.0001846000000000 ] - [ -0.0006755700000000, 0.0001388300000000, -0.0000094300000000 ] - [ -0.0005616700000000, 0.0001092700000000, -0.0001877900000000 ] - [ -0.0005390100000000, -0.0001578600000000, -0.0000521400000000 ] - [ 0.0006755700000000, 0.0001388300000000, -0.0000094300000000 ] - [ 0.0005373500000000, -0.0000659400000000, -0.0001846000000000 ] - [ 0.0005390100000000, -0.0001578600000000, -0.0000521400000000 ] - [ 0.0005616700000000, 0.0001092700000000, -0.0001877900000000 ] - [ -0.0003438100000000, 0.0000904100000000, 0.0002918200000000 ] - [ -0.0005149700000000, -0.0000103600000000, 0.0002297800000000 ] - [ -0.0003702700000000, -0.0000687500000000, 0.0002442400000000 ] - [ -0.0005135200000000, 0.0000120700000000, 0.0002299600000000 ] - [ 0.0005149700000000, -0.0000103600000000, 0.0002297800000000 ] - [ 0.0003438100000000, 0.0000904100000000, 0.0002918200000000 ] - [ 0.0005135200000000, 0.0000120700000000, 0.0002299600000000 ] - [ 0.0003702700000000, -0.0000687500000000, 0.0002442400000000 ] - [ -0.0001471400000000, 0.0002962300000000, 0.0004777000000000 ] - [ 0.0001471400000000, 0.0002962300000000, 0.0004777000000000 ] - [ -0.0002175600000000, -0.0001103800000000, 0.0004441800000000 ] - [ 0.0002175600000000, -0.0001103800000000, 0.0004441800000000 ] - [ 0.0007426700000000, -0.0000373100000000, -0.0007877400000000 ] - [ -0.0007426700000000, -0.0000373100000000, -0.0007877400000000 ] - [ -0.0000166400000000, -0.0000210600000000, -0.0004315900000000 ] - [ 0.0000166400000000, -0.0000210600000000, -0.0004315900000000 ] - [ -0.0000663600000000, 0.0000652800000000, -0.0005314000000000 ] - [ 0.0000663600000000, 0.0000652800000000, -0.0005314000000000 ] - [ -0.0000330500000000, -0.0000641400000000, -0.0005453300000000 ] - [ 0.0000330500000000, -0.0000641400000000, -0.0005453300000000 ] - [ 0.0000000000000000, 0.0013916200000000, 0.0003572100000000 ] - [ 0.0000000000000000, 0.0000771000000000, 0.0005154900000000 ] - [ 0.0000000000000000, -0.0002737100000000, 0.0007801300000000 ] - [ 0.0000000000000000, -0.0000842000000000, 0.0005068600000000 ] - [ 0.0000000000000000, 0.0000112300000000, 0.0002534800000000 ] - [ 0.0000000000000000, 0.0000100300000000, 0.0003981100000000 ] - [ 0.0000000000000000, -0.0000428200000000, 0.0004118000000000 ] - [ 0.0000000000000000, -0.0000086000000000, 0.0004513200000000 ] - [ 0.0000000000000000, -0.0001196200000000, -0.0008502200000000 ] - [ 0.0000000000000000, 0.0000479000000000, -0.0005062500000000 ] - [ 0.0000000000000000, 0.0001834900000000, -0.0008299500000000 ] - [ 0.0000000000000000, -0.0000505000000000, -0.0005045100000000 ] - [ 0.0000000000000000, 0.2320898700000000, -0.1364393300000000 ] - [ 0.0000000000000000, 0.0000510600000000, -0.0003768600000000 ] - [ 0.0000000000000000, -0.0000494100000000, -0.0003603100000000 ] - [ 0.0000000000000000, -0.0000028700000000, -0.0004637500000000 ] - [ -0.0000510500000000, 0.0000337400000000, 0.0005606900000000 ] - [ 0.0000510500000000, 0.0000337400000000, 0.0005606900000000 ] - [ -0.0000649600000000, -0.0000080800000000, 0.0004526700000000 ] - [ 0.0000649600000000, -0.0000080800000000, 0.0004526700000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000141900000000, 0.0005089600000000, 0.0000229700000000 ] - [ 0.0000141900000000, 0.0005089600000000, 0.0000229700000000 ] - [ 0.0000523900000000, -0.0003587100000000, 0.0001074800000000 ] - [ -0.0000523900000000, -0.0003587100000000, 0.0001074800000000 ] - [ 0.0000000000000000, 0.0001475200000000, -0.0001227600000000 ] - [ 0.0000000000000000, 0.0000929200000000, -0.0000836200000000 ] - [ 0.0000000000000000, -0.0001395700000000, -0.0002912800000000 ] - [ 0.0000000000000000, -0.0000943200000000, -0.0000895400000000 ] - [ 0.0000000000000000, -0.0002272000000000, -0.0010508300000000 ] - [ 0.0000000000000000, 0.0000113000000000, 0.0000306800000000 ] - [ 0.0000000000000000, -0.0000330000000000, -0.0001125700000000 ] - [ 0.0000000000000000, -0.0000091600000000, -0.0000562500000000 ] - [ 0.0012991500000000, -0.0004823600000000, 0.0013315300000000 ] - [ -0.0012991500000000, -0.0004823600000000, 0.0013315300000000 ] - [ -0.0001107500000000, -0.0000420300000000, 0.0000751300000000 ] - [ 0.0001107500000000, -0.0000420300000000, 0.0000751300000000 ] - [ 0.0000000000000000, 0.2677192000000000, -0.1707876300000000 ] - [ 0.0000000000000000, -0.0004617500000000, 0.0002553500000000 ] - [ 0.0000000000000000, -0.0004526700000000, 0.0002993000000000 ] - [ 0.0000000000000000, -0.0005075600000000, 0.0002478400000000 ] - [ 0.0000000000000000, 0.0004280900000000, 0.0003232000000000 ] - [ 0.0000000000000000, 0.0005057600000000, 0.0002480100000000 ] - [ 0.0000000000000000, -0.0248275400000000, 0.0227427500000000 ] - [ 0.0000000000000000, 0.0004626400000000, 0.0002507800000000 ] - [ 0.0000000000000000, -0.0009461900000000, -0.0000891700000000 ] - [ 0.0000000000000000, -0.0005322900000000, -0.0002302300000000 ] - [ 0.0000000000000000, -0.0009505700000000, 0.0000135800000000 ] - [ 0.0000000000000000, -0.0005305700000000, -0.0001976900000000 ] - [ 0.0000000000000000, 0.0023062000000000, -0.0002622100000000 ] - [ 0.0000000000000000, 0.0005353300000000, -0.0001999600000000 ] - [ 0.0000000000000000, 0.0006784600000000, -0.0001233300000000 ] - [ 0.0000000000000000, 0.0005270800000000, -0.0002297900000000 ] - [ -0.0004671200000000, 0.0000069000000000, -0.0002539000000000 ] - [ -0.0005075400000000, 0.0000031200000000, -0.0002568300000000 ] - [ -0.0005062900000000, -0.0000117800000000, -0.0002215100000000 ] - [ -0.0005028200000000, -0.0000020500000000, -0.0002315600000000 ] - [ 0.0005075400000000, 0.0000031200000000, -0.0002568300000000 ] - [ 0.0004671200000000, 0.0000069000000000, -0.0002539000000000 ] - [ 0.0005028200000000, -0.0000020500000000, -0.0002315600000000 ] - [ 0.0005062900000000, -0.0000117800000000, -0.0002215100000000 ] - [ -0.0006509000000000, 0.0000691200000000, 0.0003806700000000 ] - [ -0.0006796000000000, -0.0000592400000000, -0.0001598500000000 ] - [ -0.0005076600000000, 0.0000007900000000, 0.0002183000000000 ] - [ -0.0005070900000000, -0.0000124400000000, 0.0002234000000000 ] - [ 0.0006796000000000, -0.0000592400000000, -0.0001598500000000 ] - [ 0.0006509000000000, 0.0000691200000000, 0.0003806700000000 ] - [ 0.0005070900000000, -0.0000124400000000, 0.0002234000000000 ] - [ 0.0005076600000000, 0.0000007900000000, 0.0002183000000000 ] - [ -0.0000136900000000, -0.0005286700000000, 0.0002418900000000 ] - [ 0.0000136900000000, -0.0005286700000000, 0.0002418900000000 ] - [ -0.0000081600000000, -0.0005283700000000, 0.0002138700000000 ] - [ 0.0000081600000000, -0.0005283700000000, 0.0002138700000000 ] - [ -0.0000072900000000, 0.0005321900000000, 0.0002112300000000 ] - [ 0.0000072900000000, 0.0005321900000000, 0.0002112300000000 ] - [ -0.0000125000000000, 0.0005255000000000, 0.0002451700000000 ] - [ 0.0000125000000000, 0.0005255000000000, 0.0002451700000000 ] - [ -0.0000089200000000, -0.0004974900000000, -0.0002844200000000 ] - [ 0.0000089200000000, -0.0004974900000000, -0.0002844200000000 ] - [ -0.0000124600000000, -0.0005058900000000, -0.0002422200000000 ] - [ 0.0000124600000000, -0.0005058900000000, -0.0002422200000000 ] - [ -0.0000148900000000, 0.0005043900000000, -0.0002446500000000 ] - [ 0.0000148900000000, 0.0005043900000000, -0.0002446500000000 ] - [ 0.0000097700000000, 0.0004959300000000, -0.0002663700000000 ] - [ -0.0000097700000000, 0.0004959300000000, -0.0002663700000000 ] - [ -0.0004795400000000, 0.0000668300000000, -0.0002827700000000 ] - [ -0.0003432100000000, -0.0001441900000000, -0.0004626800000000 ] - [ -0.0004591200000000, -0.0001092700000000, -0.0002822000000000 ] - [ -0.0004816300000000, 0.0001587600000000, -0.0004196500000000 ] - [ 0.0003432100000000, -0.0001441900000000, -0.0004626800000000 ] - [ 0.0004795400000000, 0.0000668300000000, -0.0002827700000000 ] - [ 0.0004816300000000, 0.0001587600000000, -0.0004196500000000 ] - [ 0.0004591200000000, -0.0001092700000000, -0.0002822000000000 ] - [ -0.0006817800000000, -0.0000929300000000, 0.0001775800000000 ] - [ -0.0005069200000000, 0.0000103400000000, 0.0002400500000000 ] - [ -0.0006503500000000, 0.0000675500000000, 0.0002240700000000 ] - [ -0.0005062700000000, -0.0000122900000000, 0.0002382500000000 ] - [ 0.0005069200000000, 0.0000103400000000, 0.0002400500000000 ] - [ 0.0006817800000000, -0.0000929300000000, 0.0001775800000000 ] - [ 0.0005062700000000, -0.0000122900000000, 0.0002382500000000 ] - [ 0.0006503500000000, 0.0000675500000000, 0.0002240700000000 ] - [ 0.0001557500000000, -0.0002863900000000, 0.0004856900000000 ] - [ -0.0001557500000000, -0.0002863900000000, 0.0004856900000000 ] - [ 0.0002184300000000, 0.0001087200000000, 0.0005259500000000 ] - [ -0.0002184300000000, 0.0001087200000000, 0.0005259500000000 ] - [ -0.0007467700000000, 0.0000349700000000, -0.0001767400000000 ] - [ 0.0007467700000000, 0.0000349700000000, -0.0001767400000000 ] - [ 0.0000165200000000, 0.0000221500000000, -0.0005403300000000 ] - [ -0.0000165200000000, 0.0000221500000000, -0.0005403300000000 ] - [ 0.0000662900000000, -0.0000659300000000, -0.0004352600000000 ] - [ -0.0000662900000000, -0.0000659300000000, -0.0004352600000000 ] - [ 0.0000323300000000, 0.0000643200000000, -0.0004212400000000 ] - [ -0.0000323300000000, 0.0000643200000000, -0.0004212400000000 ] - [ 0.0000000000000000, -0.0013667600000000, 0.0005863500000000 ] - [ 0.0000000000000000, -0.0000776700000000, 0.0004538100000000 ] - [ 0.0000000000000000, 0.0002750900000000, 0.0001837300000000 ] - [ 0.0000000000000000, 0.0000844500000000, 0.0004564000000000 ] - [ 0.0000000000000000, -0.0000129400000000, 0.0007106300000000 ] - [ 0.0000000000000000, -0.0000103700000000, 0.0005707600000000 ] - [ 0.0000000000000000, 0.0000438400000000, 0.0005514200000000 ] - [ 0.0000000000000000, 0.0000090500000000, 0.0005122300000000 ] - [ 0.0000000000000000, 0.0001241200000000, -0.0001133700000000 ] - [ 0.0000000000000000, -0.0000484400000000, -0.0004640300000000 ] - [ 0.0000000000000000, -0.0001794900000000, -0.0001349000000000 ] - [ 0.0000000000000000, 0.0000506500000000, -0.0004559200000000 ] - [ 0.0000000000000000, -0.2414213800000000, 0.1465592500000000 ] - [ 0.0000000000000000, -0.0000519200000000, -0.0005922500000000 ] - [ 0.0000000000000000, 0.0000505700000000, -0.0006101200000000 ] - [ 0.0000000000000000, 0.0000034000000000, -0.0005002700000000 ] - [ 0.0000482900000000, -0.0000364800000000, 0.0004053500000000 ] - [ -0.0000482900000000, -0.0000364800000000, 0.0004053500000000 ] - [ 0.0000651300000000, 0.0000088600000000, 0.0005144100000000 ] - [ -0.0000651300000000, 0.0000088600000000, 0.0005144100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003647200000000, -0.0001111700000000, -0.0004999900000000 ] - [ 0.0003647200000000, -0.0001111700000000, -0.0004999900000000 ] - [ 0.0000390200000000, 0.0000757300000000, -0.0001749600000000 ] - [ -0.0000390200000000, 0.0000757300000000, -0.0001749600000000 ] - [ 0.0000000000000000, -0.0002322300000000, 0.0006139300000000 ] - [ 0.0000000000000000, -0.0000616600000000, 0.0000112200000000 ] - [ 0.0000000000000000, 0.0002534600000000, -0.0003305500000000 ] - [ 0.0000000000000000, 0.0000605900000000, -0.0000075200000000 ] - [ 0.0000000000000000, -0.0023056900000000, 0.0003977900000000 ] - [ 0.0000000000000000, -0.0000796100000000, 0.0001827500000000 ] - [ 0.0000000000000000, 0.0005345600000000, 0.0002279100000000 ] - [ 0.0000000000000000, 0.0000849100000000, 0.0001268500000000 ] - [ 0.0008795600000000, -0.0015257900000000, 0.0002354800000000 ] - [ -0.0008795600000000, -0.0015257900000000, 0.0002354800000000 ] - [ 0.0000352000000000, 0.0003243400000000, -0.0000417800000000 ] - [ -0.0000352000000000, 0.0003243400000000, -0.0000417800000000 ] - [ 0.0000000000000000, 0.1686671900000000, -0.1579877900000000 ] - [ 0.0000000000000000, -0.0005308300000000, 0.0001713300000000 ] - [ 0.0000000000000000, -0.0005748200000000, 0.0002141300000000 ] - [ 0.0000000000000000, -0.0005236000000000, 0.0002271800000000 ] - [ 0.0000000000000000, 0.0005981000000000, 0.0000264400000000 ] - [ 0.0000000000000000, 0.0005233800000000, 0.0001838200000000 ] - [ 0.0000000000000000, 0.0231596600000000, -0.0058598900000000 ] - [ 0.0000000000000000, 0.0005263800000000, 0.0002085800000000 ] - [ 0.0000000000000000, -0.0002671100000000, -0.0005520400000000 ] - [ 0.0000000000000000, -0.0004749400000000, -0.0002475200000000 ] - [ 0.0000000000000000, -0.0003617700000000, -0.0005593800000000 ] - [ 0.0000000000000000, -0.0005047100000000, -0.0002467100000000 ] - [ 0.0000000000000000, 0.0005406700000000, -0.0003326100000000 ] - [ 0.0000000000000000, 0.0004760000000000, -0.0002605800000000 ] - [ 0.0000000000000000, 0.0003987500000000, -0.0002775900000000 ] - [ 0.0000000000000000, 0.0005054400000000, -0.0002332900000000 ] - [ -0.0005282500000000, -0.0000087600000000, -0.0000320600000000 ] - [ -0.0004984100000000, -0.0000047300000000, -0.0002417100000000 ] - [ -0.0005317000000000, -0.0000302900000000, -0.0002410900000000 ] - [ -0.0005072300000000, 0.0000038200000000, -0.0002450200000000 ] - [ 0.0004984100000000, -0.0000047300000000, -0.0002417100000000 ] - [ 0.0005282500000000, -0.0000087600000000, -0.0000320600000000 ] - [ 0.0005072300000000, 0.0000038200000000, -0.0002450200000000 ] - [ 0.0005317000000000, -0.0000302900000000, -0.0002410900000000 ] - [ -0.0004988600000000, -0.0000513500000000, 0.0002444600000000 ] - [ -0.0004518300000000, 0.0000631200000000, 0.0003708800000000 ] - [ -0.0005150700000000, 0.0000106600000000, 0.0002477200000000 ] - [ -0.0005159300000000, -0.0000393000000000, 0.0002617700000000 ] - [ 0.0004518300000000, 0.0000631200000000, 0.0003708800000000 ] - [ 0.0004988600000000, -0.0000513500000000, 0.0002444600000000 ] - [ 0.0005159300000000, -0.0000393000000000, 0.0002617700000000 ] - [ 0.0005150700000000, 0.0000106600000000, 0.0002477200000000 ] - [ 0.0000146700000000, -0.0004895900000000, 0.0002480800000000 ] - [ -0.0000146700000000, -0.0004895900000000, 0.0002480800000000 ] - [ -0.0000349200000000, -0.0005173400000000, 0.0002482100000000 ] - [ 0.0000349200000000, -0.0005173400000000, 0.0002482100000000 ] - [ -0.0000025000000000, 0.0004868900000000, 0.0002544800000000 ] - [ 0.0000025000000000, 0.0004868900000000, 0.0002544800000000 ] - [ -0.0000155700000000, 0.0005205100000000, 0.0002370800000000 ] - [ 0.0000155700000000, 0.0005205100000000, 0.0002370800000000 ] - [ 0.0000717400000000, -0.0005597700000000, -0.0001712400000000 ] - [ -0.0000717400000000, -0.0005597700000000, -0.0001712400000000 ] - [ -0.0000367300000000, -0.0005179500000000, -0.0002664300000000 ] - [ 0.0000367300000000, -0.0005179500000000, -0.0002664300000000 ] - [ 0.0000245600000000, 0.0005200700000000, -0.0002085500000000 ] - [ -0.0000245600000000, 0.0005200700000000, -0.0002085500000000 ] - [ -0.0001285400000000, 0.0005421200000000, -0.0002975500000000 ] - [ 0.0001285400000000, 0.0005421200000000, -0.0002975500000000 ] - [ -0.0006923700000000, -0.0001840100000000, -0.0001018700000000 ] - [ -0.0007349000000000, 0.0006096100000000, 0.0003100800000000 ] - [ -0.0005577900000000, 0.0000352800000000, -0.0002289800000000 ] - [ -0.0005595000000000, 0.0000543500000000, -0.0001026500000000 ] - [ 0.0007349000000000, 0.0006096100000000, 0.0003100800000000 ] - [ 0.0006923700000000, -0.0001840100000000, -0.0001018700000000 ] - [ 0.0005595000000000, 0.0000543500000000, -0.0001026500000000 ] - [ 0.0005577900000000, 0.0000352800000000, -0.0002289800000000 ] - [ -0.0001158600000000, 0.0002165900000000, 0.0003697900000000 ] - [ -0.0004988800000000, -0.0000155600000000, 0.0002610100000000 ] - [ -0.0006561900000000, 0.0002798300000000, 0.0002449800000000 ] - [ -0.0004928000000000, 0.0000137900000000, 0.0002465000000000 ] - [ 0.0004988800000000, -0.0000155600000000, 0.0002610100000000 ] - [ 0.0001158600000000, 0.0002165900000000, 0.0003697900000000 ] - [ 0.0004928000000000, 0.0000137900000000, 0.0002465000000000 ] - [ 0.0006561900000000, 0.0002798300000000, 0.0002449800000000 ] - [ -0.0005687500000000, -0.0004050500000000, 0.0003204100000000 ] - [ 0.0005687500000000, -0.0004050500000000, 0.0003204100000000 ] - [ -0.0001117400000000, 0.0000060500000000, 0.0003753800000000 ] - [ 0.0001117400000000, 0.0000060500000000, 0.0003753800000000 ] - [ 0.0002418900000000, 0.0000358900000000, -0.0004121000000000 ] - [ -0.0002418900000000, 0.0000358900000000, -0.0004121000000000 ] - [ 0.0000344200000000, -0.0000147400000000, -0.0004009800000000 ] - [ -0.0000344200000000, -0.0000147400000000, -0.0004009800000000 ] - [ 0.0000565800000000, 0.0000409500000000, -0.0005256200000000 ] - [ -0.0000565800000000, 0.0000409500000000, -0.0005256200000000 ] - [ 0.0000808800000000, -0.0000461000000000, -0.0004366100000000 ] - [ -0.0000808800000000, -0.0000461000000000, -0.0004366100000000 ] - [ 0.0000000000000000, -0.0008023600000000, 0.0016600500000000 ] - [ 0.0000000000000000, 0.0000273600000000, 0.0005892700000000 ] - [ 0.0000000000000000, -0.0000468300000000, 0.0009252000000000 ] - [ 0.0000000000000000, -0.0000257900000000, 0.0005243900000000 ] - [ 0.0000000000000000, 0.0000353900000000, 0.0009988300000000 ] - [ 0.0000000000000000, 0.0000245700000000, 0.0004947800000000 ] - [ 0.0000000000000000, -0.0000282200000000, 0.0004040000000000 ] - [ 0.0000000000000000, -0.0000236900000000, 0.0004684900000000 ] - [ 0.0000000000000000, -0.0001252900000000, -0.0014573900000000 ] - [ 0.0000000000000000, 0.0000648100000000, -0.0005920200000000 ] - [ 0.0000000000000000, -0.0009354900000000, -0.0000239100000000 ] - [ 0.0000000000000000, -0.0000608300000000, -0.0005344800000000 ] - [ 0.0000000000000000, -0.1873788600000000, 0.1608159600000000 ] - [ 0.0000000000000000, 0.0000391200000000, -0.0005032100000000 ] - [ 0.0000000000000000, -0.0002020800000000, -0.0003817300000000 ] - [ 0.0000000000000000, -0.0000925200000000, -0.0004764000000000 ] - [ 0.0005401600000000, 0.0003515800000000, 0.0004398200000000 ] - [ -0.0005401600000000, 0.0003515800000000, 0.0004398200000000 ] - [ 0.0000185300000000, -0.0001103800000000, 0.0004089200000000 ] - [ -0.0000185300000000, -0.0001103800000000, 0.0004089200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003546500000000, 0.0001025500000000, 0.0005108900000000 ] - [ -0.0003546500000000, 0.0001025500000000, 0.0005108900000000 ] - [ -0.0000355700000000, -0.0000738300000000, 0.0001732100000000 ] - [ 0.0000355700000000, -0.0000738300000000, 0.0001732100000000 ] - [ 0.0000000000000000, 0.0002327800000000, -0.0006011800000000 ] - [ 0.0000000000000000, 0.0000620100000000, -0.0000088800000000 ] - [ 0.0000000000000000, -0.0002544100000000, 0.0003306800000000 ] - [ 0.0000000000000000, -0.0000610300000000, 0.0000094800000000 ] - [ 0.0000000000000000, 0.0022767700000000, -0.0003339200000000 ] - [ 0.0000000000000000, 0.0000803800000000, -0.0001828800000000 ] - [ 0.0000000000000000, -0.0005307200000000, -0.0002288600000000 ] - [ 0.0000000000000000, -0.0000858500000000, -0.0001278200000000 ] - [ -0.0009005700000000, 0.0015436900000000, -0.0002688500000000 ] - [ 0.0009005700000000, 0.0015436900000000, -0.0002688500000000 ] - [ -0.0000347900000000, -0.0003285800000000, 0.0000405100000000 ] - [ 0.0000347900000000, -0.0003285800000000, 0.0000405100000000 ] - [ 0.0000000000000000, -0.1620555200000000, 0.1561191500000000 ] - [ 0.0000000000000000, -0.0004909500000000, 0.0002985800000000 ] - [ 0.0000000000000000, -0.0004468500000000, 0.0002560900000000 ] - [ 0.0000000000000000, -0.0004966800000000, 0.0002413300000000 ] - [ 0.0000000000000000, 0.0004228400000000, 0.0004442200000000 ] - [ 0.0000000000000000, 0.0004967500000000, 0.0002853400000000 ] - [ 0.0000000000000000, -0.0217385500000000, 0.0062730700000000 ] - [ 0.0000000000000000, 0.0004950600000000, 0.0002608600000000 ] - [ 0.0000000000000000, -0.0007583100000000, 0.0000909900000000 ] - [ 0.0000000000000000, -0.0005471800000000, -0.0002221900000000 ] - [ 0.0000000000000000, -0.0006527700000000, 0.0000838200000000 ] - [ 0.0000000000000000, -0.0005153000000000, -0.0002221100000000 ] - [ 0.0000000000000000, 0.0004498800000000, -0.0000933800000000 ] - [ 0.0000000000000000, 0.0005460300000000, -0.0002094900000000 ] - [ 0.0000000000000000, 0.0006198900000000, -0.0001924900000000 ] - [ 0.0000000000000000, 0.0005144000000000, -0.0002351000000000 ] - [ -0.0004921100000000, 0.0000091200000000, -0.0004378300000000 ] - [ -0.0005227600000000, 0.0000047300000000, -0.0002270100000000 ] - [ -0.0004880200000000, 0.0000296400000000, -0.0002268000000000 ] - [ -0.0005126800000000, -0.0000039700000000, -0.0002228600000000 ] - [ 0.0005227600000000, 0.0000047300000000, -0.0002270100000000 ] - [ 0.0004921100000000, 0.0000091200000000, -0.0004378300000000 ] - [ 0.0005126800000000, -0.0000039700000000, -0.0002228600000000 ] - [ 0.0004880200000000, 0.0000296400000000, -0.0002268000000000 ] - [ -0.0005190500000000, 0.0000498600000000, 0.0002220400000000 ] - [ -0.0005666300000000, -0.0000612400000000, 0.0001020300000000 ] - [ -0.0005063700000000, -0.0000106100000000, 0.0002222000000000 ] - [ -0.0005054900000000, 0.0000382900000000, 0.0002083200000000 ] - [ 0.0005666300000000, -0.0000612400000000, 0.0001020300000000 ] - [ 0.0005190500000000, 0.0000498600000000, 0.0002220400000000 ] - [ 0.0005054900000000, 0.0000382900000000, 0.0002083200000000 ] - [ 0.0005063700000000, -0.0000106100000000, 0.0002222000000000 ] - [ -0.0000142400000000, -0.0005310400000000, 0.0002208000000000 ] - [ 0.0000142400000000, -0.0005310400000000, 0.0002208000000000 ] - [ 0.0000350200000000, -0.0005033000000000, 0.0002212200000000 ] - [ -0.0000350200000000, -0.0005033000000000, 0.0002212200000000 ] - [ 0.0000029600000000, 0.0005335600000000, 0.0002147600000000 ] - [ -0.0000029600000000, 0.0005335600000000, 0.0002147600000000 ] - [ 0.0000156300000000, 0.0004999700000000, 0.0002320700000000 ] - [ -0.0000156300000000, 0.0004999700000000, 0.0002320700000000 ] - [ -0.0000703400000000, -0.0004605900000000, -0.0002965100000000 ] - [ 0.0000703400000000, -0.0004605900000000, -0.0002965100000000 ] - [ 0.0000366700000000, -0.0005024600000000, -0.0002016500000000 ] - [ -0.0000366700000000, -0.0005024600000000, -0.0002016500000000 ] - [ -0.0000238900000000, 0.0005001000000000, -0.0002595600000000 ] - [ 0.0000238900000000, 0.0005001000000000, -0.0002595600000000 ] - [ 0.0001270500000000, 0.0004780400000000, -0.0001715200000000 ] - [ -0.0001270500000000, 0.0004780400000000, -0.0001715200000000 ] - [ -0.0003255600000000, 0.0001878800000000, -0.0003636900000000 ] - [ -0.0002820700000000, -0.0006098500000000, -0.0007835400000000 ] - [ -0.0004638400000000, -0.0000339600000000, -0.0002403400000000 ] - [ -0.0004614500000000, -0.0000551500000000, -0.0003643100000000 ] - [ 0.0002820700000000, -0.0006098500000000, -0.0007835400000000 ] - [ 0.0003255600000000, 0.0001878800000000, -0.0003636900000000 ] - [ 0.0004614500000000, -0.0000551500000000, -0.0003643100000000 ] - [ 0.0004638400000000, -0.0000339600000000, -0.0002403400000000 ] - [ -0.0009006500000000, -0.0002099500000000, 0.0001005900000000 ] - [ -0.0005226100000000, 0.0000157000000000, 0.0002080300000000 ] - [ -0.0003645200000000, -0.0002788300000000, 0.0002227600000000 ] - [ -0.0005268000000000, -0.0000140100000000, 0.0002213900000000 ] - [ 0.0005226100000000, 0.0000157000000000, 0.0002080300000000 ] - [ 0.0009006500000000, -0.0002099500000000, 0.0001005900000000 ] - [ 0.0005268000000000, -0.0000140100000000, 0.0002213900000000 ] - [ 0.0003645200000000, -0.0002788300000000, 0.0002227600000000 ] - [ 0.0005812100000000, 0.0004059800000000, 0.0006486800000000 ] - [ -0.0005812100000000, 0.0004059800000000, 0.0006486800000000 ] - [ 0.0001083600000000, -0.0000063700000000, 0.0005919800000000 ] - [ -0.0001083600000000, -0.0000063700000000, 0.0005919800000000 ] - [ -0.0002330100000000, -0.0000411000000000, -0.0005560300000000 ] - [ 0.0002330100000000, -0.0000411000000000, -0.0005560300000000 ] - [ -0.0000339900000000, 0.0000169100000000, -0.0005699800000000 ] - [ 0.0000339900000000, 0.0000169100000000, -0.0005699800000000 ] - [ -0.0000572200000000, -0.0000407600000000, -0.0004435700000000 ] - [ 0.0000572200000000, -0.0000407600000000, -0.0004435700000000 ] - [ -0.0000815900000000, 0.0000456800000000, -0.0005303100000000 ] - [ 0.0000815900000000, 0.0000456800000000, -0.0005303100000000 ] - [ 0.0000000000000000, 0.0008527200000000, -0.0007643200000000 ] - [ 0.0000000000000000, -0.0000269100000000, 0.0003793200000000 ] - [ 0.0000000000000000, 0.0000447400000000, 0.0000509300000000 ] - [ 0.0000000000000000, 0.0000251200000000, 0.0004394000000000 ] - [ 0.0000000000000000, -0.0000373400000000, -0.0000415700000000 ] - [ 0.0000000000000000, -0.0000250600000000, 0.0004713700000000 ] - [ 0.0000000000000000, 0.0000287700000000, 0.0005559600000000 ] - [ 0.0000000000000000, 0.0000243500000000, 0.0004939000000000 ] - [ 0.0000000000000000, 0.0001077900000000, 0.0004708000000000 ] - [ 0.0000000000000000, -0.0000655400000000, -0.0003768700000000 ] - [ 0.0000000000000000, 0.0009370800000000, -0.0009382700000000 ] - [ 0.0000000000000000, 0.0000611900000000, -0.0004267300000000 ] - [ 0.0000000000000000, 0.1793362300000000, -0.1593714000000000 ] - [ 0.0000000000000000, -0.0000401000000000, -0.0004647300000000 ] - [ 0.0000000000000000, 0.0002030500000000, -0.0005871000000000 ] - [ 0.0000000000000000, 0.0000935000000000, -0.0004865000000000 ] - [ -0.0005458800000000, -0.0003477700000000, 0.0005258700000000 ] - [ 0.0005458800000000, -0.0003477700000000, 0.0005258700000000 ] - [ -0.0000196300000000, 0.0001105400000000, 0.0005572900000000 ] - [ 0.0000196300000000, 0.0001105400000000, 0.0005572900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0054329400000000, 0.0000000000000000, 0.0000879200000000 ] - [ -0.0018529300000000, 0.0000000000000000, 0.0000048200000000 ] - [ 0.0004062500000000, 0.0000000000000000, -0.0000024700000000 ] - [ -0.0004310500000000, 0.0000000000000000, 0.0000023200000000 ] - [ 0.0000246500000000, 0.0000000000000000, -0.0004646200000000 ] - [ 0.0000379400000000, 0.0000000000000000, 0.0004682200000000 ] - [ 0.0000045100000000, 0.0000000000000000, 0.0000207500000000 ] - [ 0.0000086500000000, 0.0000000000000000, -0.0000216400000000 ] - [ -0.0000886000000000, -0.0003672200000000, 0.0006833600000000 ] - [ -0.0000817200000000, 0.0003722000000000, -0.0006957000000000 ] - [ -0.0000886000000000, 0.0003672200000000, 0.0006833600000000 ] - [ -0.0000817200000000, -0.0003722000000000, -0.0006957000000000 ] - [ 0.0043241500000000, 0.0000261800000000, -0.0000019000000000 ] - [ -0.0014358000000000, 0.0000027300000000, -0.0000002800000000 ] - [ 0.0043241500000000, -0.0000261800000000, -0.0000019000000000 ] - [ -0.0014358000000000, -0.0000027300000000, -0.0000002800000000 ] - [ -0.0013599900000000, -0.0006576900000000, -0.0003334700000000 ] - [ -0.0013741700000000, -0.0003549400000000, 0.0008165500000000 ] - [ 0.0003848200000000, -0.0007247800000000, 0.0001250000000000 ] - [ 0.0003887800000000, -0.0002887200000000, 0.0003449900000000 ] - [ -0.0013599900000000, 0.0006576900000000, -0.0003334700000000 ] - [ -0.0013741700000000, 0.0003549400000000, 0.0008165500000000 ] - [ 0.0003848200000000, 0.0007247800000000, 0.0001250000000000 ] - [ 0.0003887800000000, 0.0002887200000000, 0.0003449900000000 ] - [ -0.0009233600000000, 0.0002286000000000, -0.0004685900000000 ] - [ -0.0009278000000000, -0.0012613100000000, 0.0000058800000000 ] - [ 0.0000029100000000, -0.0005269300000000, -0.0002682700000000 ] - [ 0.0000045100000000, -0.0004935300000000, -0.0001995400000000 ] - [ -0.0009233600000000, -0.0002286000000000, -0.0004685900000000 ] - [ -0.0009278000000000, 0.0012613100000000, 0.0000058800000000 ] - [ 0.0000029100000000, 0.0005269300000000, -0.0002682700000000 ] - [ 0.0000045100000000, 0.0004935300000000, -0.0001995400000000 ] - [ -0.0004448200000000, -0.0000458500000000, -0.0002746100000000 ] - [ -0.0005745700000000, 0.0000475000000000, -0.0001881200000000 ] - [ -0.0004448200000000, 0.0000458500000000, -0.0002746100000000 ] - [ -0.0005745700000000, -0.0000475000000000, -0.0001881200000000 ] - [ 0.0005760400000000, 0.0000455100000000, -0.0001929000000000 ] - [ 0.0004459700000000, -0.0000467900000000, -0.0002798200000000 ] - [ 0.0005760400000000, -0.0000455100000000, -0.0001929000000000 ] - [ 0.0004459700000000, 0.0000467900000000, -0.0002798200000000 ] - [ -0.0004740400000000, 0.0005044600000000, 0.0005860900000000 ] - [ -0.0005186200000000, -0.0000966800000000, 0.0001240500000000 ] - [ -0.0004740400000000, -0.0005044600000000, 0.0005860900000000 ] - [ -0.0005186200000000, 0.0000966800000000, 0.0001240500000000 ] - [ 0.0005438700000000, -0.0005041300000000, -0.0001133900000000 ] - [ 0.0005019600000000, 0.0000971800000000, 0.0003452800000000 ] - [ 0.0005438700000000, 0.0005041300000000, -0.0001133900000000 ] - [ 0.0005019600000000, -0.0000971800000000, 0.0003452800000000 ] - [ 0.0001835800000000, -0.0005110800000000, 0.0002400100000000 ] - [ -0.0000627000000000, -0.0005104600000000, 0.0002342900000000 ] - [ 0.0000366300000000, -0.0005098300000000, 0.0002340000000000 ] - [ -0.0000383500000000, -0.0005114200000000, 0.0002352900000000 ] - [ 0.0001835800000000, 0.0005110800000000, 0.0002400100000000 ] - [ -0.0000627000000000, 0.0005104600000000, 0.0002342900000000 ] - [ 0.0000366300000000, 0.0005098300000000, 0.0002340000000000 ] - [ -0.0000383500000000, 0.0005114200000000, 0.0002352900000000 ] - [ 0.0001341300000000, -0.0005114800000000, -0.0002339000000000 ] - [ -0.0000813700000000, -0.0005094500000000, -0.0002337600000000 ] - [ -0.0000989900000000, -0.0005113000000000, -0.0002355700000000 ] - [ -0.0000229500000000, -0.0005095400000000, -0.0002336000000000 ] - [ 0.0001341300000000, 0.0005114800000000, -0.0002339000000000 ] - [ -0.0000813700000000, 0.0005094500000000, -0.0002337600000000 ] - [ -0.0000989900000000, 0.0005113000000000, -0.0002355700000000 ] - [ -0.0000229500000000, 0.0005095400000000, -0.0002336000000000 ] - [ 0.2409297900000000, 0.0000000000000000, 0.1889800000000000 ] - [ -0.0005576000000000, 0.0000000000000000, -0.0000329800000000 ] - [ -0.0004579100000000, 0.0000000000000000, -0.0002746500000000 ] - [ -0.0005134900000000, 0.0000000000000000, -0.0001420100000000 ] - [ 0.2325766400000000, 0.0000000000000000, -0.1778716900000000 ] - [ 0.0004580400000000, 0.0000000000000000, -0.0004383400000000 ] - [ 0.0005605300000000, 0.0000000000000000, -0.0001952000000000 ] - [ 0.0005074600000000, 0.0000000000000000, -0.0003281700000000 ] - [ 0.0008671700000000, 0.0000000000000000, -0.0006013500000000 ] - [ -0.0007871900000000, 0.0000000000000000, 0.0001876000000000 ] - [ -0.0004330600000000, 0.0000000000000000, 0.0002611300000000 ] - [ -0.0005945600000000, 0.0000000000000000, 0.0002085200000000 ] - [ 0.0018895500000000, 0.0000000000000000, 0.0010521300000000 ] - [ 0.0002397600000000, 0.0000000000000000, 0.0002803200000000 ] - [ 0.0005876400000000, 0.0000000000000000, 0.0002067900000000 ] - [ 0.0004259600000000, 0.0000000000000000, 0.0002596300000000 ] - [ -0.4824247800000000, 0.0000000000000000, -0.0112054800000000 ] - [ 0.0007418500000000, 0.0000000000000000, 0.0004822100000000 ] - [ 0.0002541400000000, 0.0000000000000000, 0.0004896200000000 ] - [ 0.0004266500000000, 0.0000000000000000, 0.0004847200000000 ] - [ -0.0018786800000000, 0.0000131000000000, -0.0004783200000000 ] - [ 0.0004506900000000, -0.0000011800000000, -0.0004855000000000 ] - [ -0.0018786800000000, -0.0000131000000000, -0.0004783200000000 ] - [ 0.0004506900000000, 0.0000011800000000, -0.0004855000000000 ] - [ -0.0004401100000000, 0.0000000000000000, -0.0004668800000000 ] - [ 0.0006149400000000, 0.0000000000000000, -0.0004850400000000 ] - [ -0.0001860900000000, 0.0000000000000000, -0.0004789400000000 ] - [ 0.0001915500000000, 0.0000000000000000, -0.0004879800000000 ] - [ 0.0018196300000000, 0.0000000000000000, 0.0026340600000000 ] - [ 0.0018189800000000, 0.0000000000000000, -0.0016983700000000 ] - [ -0.0000083600000000, 0.0000000000000000, 0.0005787000000000 ] - [ -0.0000147200000000, 0.0000000000000000, 0.0003860100000000 ] - [ -0.0000075000000000, 0.0002015300000000, 0.0004989600000000 ] - [ -0.0000105900000000, -0.0002023000000000, 0.0004668300000000 ] - [ -0.0000075000000000, -0.0002015300000000, 0.0004989600000000 ] - [ -0.0000105900000000, 0.0002023000000000, 0.0004668300000000 ] - [ -0.0005963300000000, 0.0000000000000000, -0.0005626600000000 ] - [ -0.0005953500000000, 0.0000000000000000, -0.0003918200000000 ] - [ 0.0000013000000000, 0.0000000000000000, -0.0006566900000000 ] - [ -0.0000009300000000, 0.0000000000000000, -0.0003043000000000 ] - [ 0.0009733000000000, 0.0013372900000000, -0.0004958600000000 ] - [ 0.0009804700000000, -0.0013580500000000, -0.0004747700000000 ] - [ 0.0009733000000000, -0.0013372900000000, -0.0004958600000000 ] - [ 0.0009804700000000, 0.0013580500000000, -0.0004747700000000 ] - [ -0.0004451600000000, 0.0000032200000000, 0.0004824800000000 ] - [ 0.0004519500000000, -0.0000006100000000, 0.0004827100000000 ] - [ -0.0004451600000000, -0.0000032200000000, 0.0004824800000000 ] - [ 0.0004519500000000, 0.0000006100000000, 0.0004827100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0052453800000000, -0.0001117300000000 ] - [ 0.0000000000000000, 0.0006240700000000, 0.0000019200000000 ] - [ 0.0000000000000000, -0.0025764700000000, 0.0000079700000000 ] - [ 0.0000000000000000, -0.0006436000000000, 0.0000004800000000 ] - [ -0.0000016700000000, 0.0007002300000000, -0.0000074800000000 ] - [ 0.0000016700000000, 0.0007002300000000, -0.0000074800000000 ] - [ 0.0000000000000000, -0.0007262900000000, -0.0000028800000000 ] - [ 0.0000000000000000, -0.0007262900000000, -0.0000028800000000 ] - [ -0.0014799300000000, -0.0003730000000000, 0.0014303400000000 ] - [ 0.0014799300000000, -0.0003730000000000, 0.0014303400000000 ] - [ 0.0014911500000000, -0.0003771700000000, -0.0014378800000000 ] - [ -0.0014911500000000, -0.0003771700000000, -0.0014378800000000 ] - [ 0.0000000000000000, 0.0059947300000000, -0.0022474700000000 ] - [ 0.0000000000000000, 0.0000254400000000, -0.0000299400000000 ] - [ 0.0000000000000000, 0.0068741800000000, 0.0023644700000000 ] - [ 0.0000000000000000, 0.0000246700000000, 0.0000340400000000 ] - [ -0.0008879300000000, -0.0002179400000000, -0.0001697400000000 ] - [ 0.0008879300000000, -0.0002179400000000, -0.0001697400000000 ] - [ -0.0001248800000000, -0.0006194100000000, 0.0002408800000000 ] - [ 0.0001248800000000, -0.0006194100000000, 0.0002408800000000 ] - [ 0.0008794400000000, 0.0007999600000000, 0.0006409800000000 ] - [ -0.0008794400000000, 0.0007999600000000, 0.0006409800000000 ] - [ 0.0001290100000000, 0.0004006200000000, 0.0002288700000000 ] - [ -0.0001290100000000, 0.0004006200000000, 0.0002288700000000 ] - [ 0.0001895600000000, -0.0005475500000000, -0.0002721500000000 ] - [ -0.0001895600000000, -0.0005475500000000, -0.0002721500000000 ] - [ -0.0001066000000000, -0.0005323400000000, -0.0002178900000000 ] - [ 0.0001066000000000, -0.0005323400000000, -0.0002178900000000 ] - [ -0.0001953300000000, 0.0004744800000000, -0.0001947200000000 ] - [ 0.0001953300000000, 0.0004744800000000, -0.0001947200000000 ] - [ 0.0001065300000000, 0.0004895600000000, -0.0002499500000000 ] - [ -0.0001065300000000, 0.0004895600000000, -0.0002499500000000 ] - [ -0.0005767000000000, 0.0000044400000000, -0.0002919500000000 ] - [ -0.0005429600000000, -0.0000022100000000, -0.0003156100000000 ] - [ -0.0004435200000000, 0.0000050900000000, -0.0001775900000000 ] - [ -0.0004769900000000, -0.0000018600000000, -0.0001526200000000 ] - [ 0.0005767000000000, 0.0000044400000000, -0.0002919500000000 ] - [ 0.0005429600000000, -0.0000022100000000, -0.0003156100000000 ] - [ 0.0004435200000000, 0.0000050900000000, -0.0001775900000000 ] - [ 0.0004769900000000, -0.0000018600000000, -0.0001526200000000 ] - [ -0.0005595100000000, 0.0001926000000000, 0.0007780900000000 ] - [ -0.0005755900000000, -0.0000003400000000, 0.0002534300000000 ] - [ -0.0004595900000000, 0.0001894100000000, -0.0003085000000000 ] - [ -0.0004464300000000, 0.0000002800000000, 0.0002159100000000 ] - [ 0.0005595100000000, 0.0001926000000000, 0.0007780900000000 ] - [ 0.0005755900000000, -0.0000003400000000, 0.0002534300000000 ] - [ 0.0004595900000000, 0.0001894100000000, -0.0003085000000000 ] - [ 0.0004464300000000, 0.0000002800000000, 0.0002159100000000 ] - [ 0.0000000000000000, -0.0004989600000000, 0.0002719600000000 ] - [ 0.0000000000000000, -0.0005009900000000, 0.0002598100000000 ] - [ 0.0000000000000000, -0.0005533600000000, 0.0002048700000000 ] - [ 0.0000000000000000, -0.0005205700000000, 0.0002113200000000 ] - [ 0.0000000000000000, 0.0005223600000000, 0.0001988200000000 ] - [ 0.0000000000000000, 0.0005207700000000, 0.0002098900000000 ] - [ 0.0000000000000000, 0.0004671900000000, 0.0002623600000000 ] - [ 0.0000000000000000, 0.0005033000000000, 0.0002598200000000 ] - [ 0.0000000000000000, -0.0006319300000000, -0.0001201400000000 ] - [ 0.0000000000000000, -0.0004623800000000, -0.0003002600000000 ] - [ 0.0000000000000000, -0.0003266000000000, 0.0007033700000000 ] - [ 0.0000000000000000, -0.0005599900000000, -0.0001729300000000 ] - [ 0.0000000000000000, 0.0003878800000000, -0.0003527800000000 ] - [ 0.0000000000000000, 0.0005573600000000, -0.0001688700000000 ] - [ 0.0000000000000000, 0.0006895600000000, -0.0011693500000000 ] - [ 0.0000000000000000, 0.0004598800000000, -0.0002959500000000 ] - [ -0.0016013400000000, 0.0045303800000000, -0.0014697600000000 ] - [ -0.0005094800000000, 0.0002058800000000, -0.0002345500000000 ] - [ -0.0005124000000000, -0.0010735700000000, -0.0002364600000000 ] - [ -0.0005111000000000, -0.0002092300000000, -0.0002351200000000 ] - [ 0.0016013400000000, 0.0045303800000000, -0.0014697600000000 ] - [ 0.0005094800000000, 0.0002058800000000, -0.0002345500000000 ] - [ 0.0005124000000000, -0.0010735700000000, -0.0002364600000000 ] - [ 0.0005111000000000, -0.0002092300000000, -0.0002351200000000 ] - [ -0.0005050800000000, 0.0013934200000000, 0.0002282400000000 ] - [ -0.0005115800000000, 0.0001027700000000, 0.0002351700000000 ] - [ -0.0005097800000000, -0.0003656200000000, 0.0002345500000000 ] - [ -0.0005098600000000, -0.0001182500000000, 0.0002344400000000 ] - [ 0.0005050800000000, 0.0013934200000000, 0.0002282400000000 ] - [ 0.0005115800000000, 0.0001027700000000, 0.0002351700000000 ] - [ 0.0005097800000000, -0.0003656200000000, 0.0002345500000000 ] - [ 0.0005098600000000, -0.0001182500000000, 0.0002344400000000 ] - [ 0.0000000000000000, -0.0441875200000000, 0.0029512300000000 ] - [ 0.0000000000000000, -0.0008500400000000, 0.0004794700000000 ] - [ 0.0000000000000000, 0.0117128500000000, 0.0004810200000000 ] - [ 0.0000000000000000, 0.0008743500000000, 0.0004855200000000 ] - [ 0.0000000000000000, 0.0009619800000000, 0.0020956800000000 ] - [ 0.0000000000000000, -0.0000018500000000, -0.0002587300000000 ] - [ 0.0000000000000000, 0.0009243500000000, -0.0030599900000000 ] - [ 0.0000000000000000, -0.0000039900000000, -0.0007129100000000 ] - [ 0.0000000000000000, -0.0004402000000000, -0.0004758900000000 ] - [ 0.0000000000000000, -0.0001863100000000, -0.0004823800000000 ] - [ 0.0000000000000000, 0.0006151300000000, -0.0004784100000000 ] - [ 0.0000000000000000, 0.0001916500000000, -0.0004874200000000 ] - [ 0.0000103400000000, -0.0004453600000000, 0.0004845700000000 ] - [ -0.0000103400000000, -0.0004453600000000, 0.0004845700000000 ] - [ 0.0000005700000000, 0.0004520300000000, 0.0004825700000000 ] - [ -0.0000005700000000, 0.0004520300000000, 0.0004825700000000 ] - [ 0.0002018600000000, -0.0000077500000000, 0.0003685900000000 ] - [ -0.0002018600000000, -0.0000077500000000, 0.0003685900000000 ] - [ -0.0002021700000000, -0.0000094100000000, 0.0006021800000000 ] - [ 0.0002021700000000, -0.0000094100000000, 0.0006021800000000 ] - [ -0.0000058400000000, -0.0016307600000000, -0.0004797300000000 ] - [ 0.0000058400000000, -0.0016307600000000, -0.0004797300000000 ] - [ -0.0000011400000000, 0.0009394000000000, -0.0004809400000000 ] - [ 0.0000011400000000, 0.0009394000000000, -0.0004809400000000 ] - [ 0.0027621800000000, 0.0009795000000000, -0.0006418900000000 ] - [ -0.0027621800000000, 0.0009795000000000, -0.0006418900000000 ] - [ -0.0027686000000000, 0.0009742200000000, -0.0003337800000000 ] - [ 0.0027686000000000, 0.0009742200000000, -0.0003337800000000 ] - [ 0.0000000000000000, 0.0018164900000000, -0.0015128200000000 ] - [ 0.0000000000000000, -0.0000119700000000, 0.0003272800000000 ] - [ 0.0000000000000000, 0.0018219600000000, 0.0024941600000000 ] - [ 0.0000000000000000, -0.0000112000000000, 0.0006372400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0202862200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000678700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003640500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000199400000000 ] - [ -0.0005459800000000, 0.0000000000000000, -0.0019215200000000 ] - [ 0.0005459800000000, 0.0000000000000000, -0.0019215200000000 ] - [ 0.0000238900000000, 0.0000000000000000, -0.0005392300000000 ] - [ -0.0000238900000000, 0.0000000000000000, -0.0005392300000000 ] - [ 0.0010069200000000, 0.0007032900000000, -0.0002937700000000 ] - [ -0.0010069200000000, 0.0007032900000000, -0.0002937700000000 ] - [ 0.0010069200000000, -0.0007032900000000, -0.0002937700000000 ] - [ -0.0010069200000000, -0.0007032900000000, -0.0002937700000000 ] - [ 0.0000000000000000, 0.0014693000000000, 0.0046164700000000 ] - [ 0.0000000000000000, -0.0001325800000000, 0.0004763900000000 ] - [ 0.0000000000000000, -0.0014693000000000, 0.0046164700000000 ] - [ 0.0000000000000000, 0.0001325800000000, 0.0004763900000000 ] - [ -0.0002662200000000, -0.0005120900000000, 0.0000690200000000 ] - [ 0.0002662200000000, -0.0005120900000000, 0.0000690200000000 ] - [ -0.0000535700000000, -0.0005495300000000, 0.0001241100000000 ] - [ 0.0000535700000000, -0.0005495300000000, 0.0001241100000000 ] - [ -0.0002662200000000, 0.0005120900000000, 0.0000690200000000 ] - [ 0.0002662200000000, 0.0005120900000000, 0.0000690200000000 ] - [ -0.0000535700000000, 0.0005495300000000, 0.0001241100000000 ] - [ 0.0000535700000000, 0.0005495300000000, 0.0001241100000000 ] - [ -0.0004280500000000, -0.0002062000000000, -0.0001620000000000 ] - [ 0.0004280500000000, -0.0002062000000000, -0.0001620000000000 ] - [ -0.0000374900000000, -0.0005634300000000, -0.0001494500000000 ] - [ 0.0000374900000000, -0.0005634300000000, -0.0001494500000000 ] - [ -0.0004280500000000, 0.0002062000000000, -0.0001620000000000 ] - [ 0.0004280500000000, 0.0002062000000000, -0.0001620000000000 ] - [ -0.0000374900000000, 0.0005634300000000, -0.0001494500000000 ] - [ 0.0000374900000000, 0.0005634300000000, -0.0001494500000000 ] - [ -0.0004613600000000, -0.0000916100000000, -0.0002752200000000 ] - [ -0.0004475700000000, -0.0000329800000000, -0.0001872800000000 ] - [ -0.0004613600000000, 0.0000916100000000, -0.0002752200000000 ] - [ -0.0004475700000000, 0.0000329800000000, -0.0001872800000000 ] - [ 0.0004613600000000, -0.0000916100000000, -0.0002752200000000 ] - [ 0.0004475700000000, -0.0000329800000000, -0.0001872800000000 ] - [ 0.0004613600000000, 0.0000916100000000, -0.0002752200000000 ] - [ 0.0004475700000000, 0.0000329800000000, -0.0001872800000000 ] - [ -0.0004329800000000, -0.0000206900000000, 0.0001916700000000 ] - [ -0.0005405400000000, -0.0000542300000000, 0.0001592300000000 ] - [ -0.0004329800000000, 0.0000206900000000, 0.0001916700000000 ] - [ -0.0005405400000000, 0.0000542300000000, 0.0001592300000000 ] - [ 0.0004329800000000, -0.0000206900000000, 0.0001916700000000 ] - [ 0.0005405400000000, -0.0000542300000000, 0.0001592300000000 ] - [ 0.0004329800000000, 0.0000206900000000, 0.0001916700000000 ] - [ 0.0005405400000000, 0.0000542300000000, 0.0001592300000000 ] - [ 0.0000000000000000, -0.0007366800000000, 0.0007528400000000 ] - [ 0.0000000000000000, -0.0005966500000000, 0.0002450600000000 ] - [ 0.0000000000000000, -0.0005802600000000, 0.0001574400000000 ] - [ 0.0000000000000000, -0.0005414300000000, 0.0002224100000000 ] - [ 0.0000000000000000, 0.0007366800000000, 0.0007528400000000 ] - [ 0.0000000000000000, 0.0005966500000000, 0.0002450600000000 ] - [ 0.0000000000000000, 0.0005802600000000, 0.0001574400000000 ] - [ 0.0000000000000000, 0.0005414300000000, 0.0002224100000000 ] - [ 0.0000000000000000, -0.0001388400000000, -0.0012077300000000 ] - [ 0.0000000000000000, -0.0004886600000000, -0.0003428200000000 ] - [ 0.0000000000000000, -0.0001591700000000, 0.0002244200000000 ] - [ 0.0000000000000000, -0.0004854400000000, -0.0002883100000000 ] - [ 0.0000000000000000, 0.0001388400000000, -0.0012077300000000 ] - [ 0.0000000000000000, 0.0004886600000000, -0.0003428200000000 ] - [ 0.0000000000000000, 0.0001591700000000, 0.0002244200000000 ] - [ 0.0000000000000000, 0.0004854400000000, -0.0002883100000000 ] - [ 0.1445865900000000, 0.0000000000000000, 0.1611072900000000 ] - [ -0.0006354200000000, 0.0000000000000000, -0.0001321700000000 ] - [ -0.0006184700000000, 0.0000000000000000, -0.0002537000000000 ] - [ -0.0005292400000000, 0.0000000000000000, -0.0002292500000000 ] - [ -0.1445865900000000, 0.0000000000000000, 0.1611072900000000 ] - [ 0.0006354200000000, 0.0000000000000000, -0.0001321700000000 ] - [ 0.0006184700000000, 0.0000000000000000, -0.0002537000000000 ] - [ 0.0005292400000000, 0.0000000000000000, -0.0002292500000000 ] - [ -0.0006040400000000, 0.0000000000000000, 0.0014412400000000 ] - [ -0.0002081500000000, 0.0000000000000000, 0.0006731000000000 ] - [ -0.0004768500000000, 0.0000000000000000, 0.0003380000000000 ] - [ -0.0004844600000000, 0.0000000000000000, 0.0002765200000000 ] - [ 0.0006040400000000, 0.0000000000000000, 0.0014412400000000 ] - [ 0.0002081500000000, 0.0000000000000000, 0.0006731000000000 ] - [ 0.0004768500000000, 0.0000000000000000, 0.0003380000000000 ] - [ 0.0004844600000000, 0.0000000000000000, 0.0002765200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3561528800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000244400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002476700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003462800000000 ] - [ 0.0000000000000000, 0.0025740300000000, -0.0002185300000000 ] - [ 0.0000000000000000, 0.0002248500000000, -0.0005028200000000 ] - [ 0.0000000000000000, -0.0025740300000000, -0.0002185300000000 ] - [ 0.0000000000000000, -0.0002248500000000, -0.0005028200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025048800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000012100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000030800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003356100000000 ] - [ 0.0020052100000000, 0.0000000000000000, 0.0013750100000000 ] - [ -0.0020052100000000, 0.0000000000000000, 0.0013750100000000 ] - [ 0.0001572600000000, 0.0000000000000000, 0.0004440200000000 ] - [ -0.0001572600000000, 0.0000000000000000, 0.0004440200000000 ] - [ -0.0000169800000000, 0.0001169400000000, 0.0009293900000000 ] - [ 0.0000169800000000, 0.0001169400000000, 0.0009293900000000 ] - [ -0.0000169800000000, -0.0001169400000000, 0.0009293900000000 ] - [ 0.0000169800000000, -0.0001169400000000, 0.0009293900000000 ] - [ -0.0000972000000000, 0.0000000000000000, -0.0007693500000000 ] - [ 0.0000972000000000, 0.0000000000000000, -0.0007693500000000 ] - [ -0.0001762700000000, 0.0000000000000000, -0.0004031100000000 ] - [ 0.0001762700000000, 0.0000000000000000, -0.0004031100000000 ] - [ -0.0001484000000000, -0.0000105700000000, -0.0008940200000000 ] - [ 0.0001484000000000, -0.0000105700000000, -0.0008940200000000 ] - [ -0.0001484000000000, 0.0000105700000000, -0.0008940200000000 ] - [ 0.0001484000000000, 0.0000105700000000, -0.0008940200000000 ] - [ 0.0000000000000000, -0.0021797100000000, 0.0013753500000000 ] - [ 0.0000000000000000, -0.0000964200000000, 0.0004401700000000 ] - [ 0.0000000000000000, 0.0021797100000000, 0.0013753500000000 ] - [ 0.0000000000000000, 0.0000964200000000, 0.0004401700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0216023000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000676300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003792500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000227300000000 ] - [ 0.0005531600000000, 0.0000000000000000, 0.0019134500000000 ] - [ -0.0005531600000000, 0.0000000000000000, 0.0019134500000000 ] - [ -0.0000222000000000, 0.0000000000000000, 0.0005361200000000 ] - [ 0.0000222000000000, 0.0000000000000000, 0.0005361200000000 ] - [ -0.0009973100000000, -0.0006907100000000, 0.0002969500000000 ] - [ 0.0009973100000000, -0.0006907100000000, 0.0002969500000000 ] - [ -0.0009973100000000, 0.0006907100000000, 0.0002969500000000 ] - [ 0.0009973100000000, 0.0006907100000000, 0.0002969500000000 ] - [ 0.0000000000000000, -0.0014195500000000, -0.0045910800000000 ] - [ 0.0000000000000000, 0.0001358800000000, -0.0004731900000000 ] - [ 0.0000000000000000, 0.0014195500000000, -0.0045910800000000 ] - [ 0.0000000000000000, -0.0001358800000000, -0.0004731900000000 ] - [ 0.0002629100000000, -0.0005055100000000, 0.0003985200000000 ] - [ -0.0002629100000000, -0.0005055100000000, 0.0003985200000000 ] - [ 0.0000535400000000, -0.0004700500000000, 0.0003427100000000 ] - [ -0.0000535400000000, -0.0004700500000000, 0.0003427100000000 ] - [ 0.0002629100000000, 0.0005055100000000, 0.0003985200000000 ] - [ -0.0002629100000000, 0.0005055100000000, 0.0003985200000000 ] - [ 0.0000535400000000, 0.0004700500000000, 0.0003427100000000 ] - [ -0.0000535400000000, 0.0004700500000000, 0.0003427100000000 ] - [ 0.0004264000000000, -0.0008157000000000, -0.0003051500000000 ] - [ -0.0004264000000000, -0.0008157000000000, -0.0003051500000000 ] - [ 0.0000368100000000, -0.0004565700000000, -0.0003194900000000 ] - [ -0.0000368100000000, -0.0004565700000000, -0.0003194900000000 ] - [ 0.0004264000000000, 0.0008157000000000, -0.0003051500000000 ] - [ -0.0004264000000000, 0.0008157000000000, -0.0003051500000000 ] - [ 0.0000368100000000, 0.0004565700000000, -0.0003194900000000 ] - [ -0.0000368100000000, 0.0004565700000000, -0.0003194900000000 ] - [ -0.0005585400000000, 0.0000921600000000, -0.0001941500000000 ] - [ -0.0005723200000000, 0.0000330500000000, -0.0002812400000000 ] - [ -0.0005585400000000, -0.0000921600000000, -0.0001941500000000 ] - [ -0.0005723200000000, -0.0000330500000000, -0.0002812400000000 ] - [ 0.0005585400000000, 0.0000921600000000, -0.0001941500000000 ] - [ 0.0005723200000000, 0.0000330500000000, -0.0002812400000000 ] - [ 0.0005585400000000, -0.0000921600000000, -0.0001941500000000 ] - [ 0.0005723200000000, -0.0000330500000000, -0.0002812400000000 ] - [ -0.0005883100000000, 0.0000222100000000, 0.0002780400000000 ] - [ -0.0004806200000000, 0.0000543300000000, 0.0003096100000000 ] - [ -0.0005883100000000, -0.0000222100000000, 0.0002780400000000 ] - [ -0.0004806200000000, -0.0000543300000000, 0.0003096100000000 ] - [ 0.0005883100000000, 0.0000222100000000, 0.0002780400000000 ] - [ 0.0004806200000000, 0.0000543300000000, 0.0003096100000000 ] - [ 0.0005883100000000, -0.0000222100000000, 0.0002780400000000 ] - [ 0.0004806200000000, -0.0000543300000000, 0.0003096100000000 ] - [ 0.0000000000000000, -0.0002834000000000, -0.0002874200000000 ] - [ 0.0000000000000000, -0.0004254000000000, 0.0002242600000000 ] - [ 0.0000000000000000, -0.0004393800000000, 0.0003104800000000 ] - [ 0.0000000000000000, -0.0004803300000000, 0.0002476400000000 ] - [ 0.0000000000000000, 0.0002834000000000, -0.0002874200000000 ] - [ 0.0000000000000000, 0.0004254000000000, 0.0002242600000000 ] - [ 0.0000000000000000, 0.0004393800000000, 0.0003104800000000 ] - [ 0.0000000000000000, 0.0004803300000000, 0.0002476400000000 ] - [ 0.0000000000000000, -0.0008765400000000, 0.0007199000000000 ] - [ 0.0000000000000000, -0.0005311400000000, -0.0001267900000000 ] - [ 0.0000000000000000, -0.0008537000000000, -0.0006893900000000 ] - [ 0.0000000000000000, -0.0005345300000000, -0.0001803500000000 ] - [ 0.0000000000000000, 0.0008765400000000, 0.0007199000000000 ] - [ 0.0000000000000000, 0.0005311400000000, -0.0001267900000000 ] - [ 0.0000000000000000, 0.0008537000000000, -0.0006893900000000 ] - [ 0.0000000000000000, 0.0005345300000000, -0.0001803500000000 ] - [ -0.1382921800000000, 0.0000000000000000, -0.1590807400000000 ] - [ -0.0003841900000000, 0.0000000000000000, -0.0003354800000000 ] - [ -0.0004014000000000, 0.0000000000000000, -0.0002126200000000 ] - [ -0.0004923800000000, 0.0000000000000000, -0.0002394900000000 ] - [ 0.1382921800000000, 0.0000000000000000, -0.1590807400000000 ] - [ 0.0003841900000000, 0.0000000000000000, -0.0003354800000000 ] - [ 0.0004014000000000, 0.0000000000000000, -0.0002126200000000 ] - [ 0.0004923800000000, 0.0000000000000000, -0.0002394900000000 ] - [ -0.0003725200000000, 0.0000000000000000, -0.0009838500000000 ] - [ -0.0008057800000000, 0.0000000000000000, -0.0002009000000000 ] - [ -0.0005427000000000, 0.0000000000000000, 0.0001320200000000 ] - [ -0.0005350600000000, 0.0000000000000000, 0.0001920700000000 ] - [ 0.0003725200000000, 0.0000000000000000, -0.0009838500000000 ] - [ 0.0008057800000000, 0.0000000000000000, -0.0002009000000000 ] - [ 0.0005427000000000, 0.0000000000000000, 0.0001320200000000 ] - [ 0.0005350600000000, 0.0000000000000000, 0.0001920700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3534463200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009339400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007290500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006207800000000 ] - [ 0.0000000000000000, -0.0025839800000000, -0.0007408000000000 ] - [ 0.0000000000000000, -0.0002255600000000, -0.0004633700000000 ] - [ 0.0000000000000000, 0.0025839800000000, -0.0007408000000000 ] - [ 0.0000000000000000, 0.0002255600000000, -0.0004633700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034723700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009635700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009602200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006343100000000 ] - [ -0.0020025900000000, 0.0000000000000000, -0.0004072200000000 ] - [ 0.0020025900000000, 0.0000000000000000, -0.0004072200000000 ] - [ -0.0001551900000000, 0.0000000000000000, 0.0005238700000000 ] - [ 0.0001551900000000, 0.0000000000000000, 0.0005238700000000 ] - [ 0.0000155600000000, -0.0001191000000000, 0.0000365700000000 ] - [ -0.0000155600000000, -0.0001191000000000, 0.0000365700000000 ] - [ 0.0000155600000000, 0.0001191000000000, 0.0000365700000000 ] - [ -0.0000155600000000, 0.0001191000000000, 0.0000365700000000 ] - [ 0.0000690200000000, 0.0000000000000000, -0.0001930600000000 ] - [ -0.0000690200000000, 0.0000000000000000, -0.0001930600000000 ] - [ 0.0001750500000000, 0.0000000000000000, -0.0005626100000000 ] - [ -0.0001750500000000, 0.0000000000000000, -0.0005626100000000 ] - [ 0.0001587600000000, 0.0000100400000000, -0.0000757400000000 ] - [ -0.0001587600000000, 0.0000100400000000, -0.0000757400000000 ] - [ 0.0001587600000000, -0.0000100400000000, -0.0000757400000000 ] - [ -0.0001587600000000, -0.0000100400000000, -0.0000757400000000 ] - [ 0.0000000000000000, 0.0021543500000000, -0.0004064000000000 ] - [ 0.0000000000000000, 0.0000941800000000, 0.0005201800000000 ] - [ 0.0000000000000000, -0.0021543500000000, -0.0004064000000000 ] - [ 0.0000000000000000, -0.0000941800000000, 0.0005201800000000 ]