# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b3fa013-c340-42a0-bbea-05e30d6e18ce/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 K3AgSn3Se8 / P4/nbm (125) / materials id 571594](https://mdr.nims.go.jp/datasets/1382fad3-0854-4959-bd4f-31e8560fb94e) ## 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: "P4/nbm" number: 125 Hall_symbol: "P 4 2 -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.085518830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.085518830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.365442290000001 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.271575180000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.728424820000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.728424820000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.271575180000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.238851700000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.761148300000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238851700000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761148300000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Se # 15 coordinates: [ 0.317988500000000, 0.182011500000000, 0.865101060000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.331942030000000, 0.168057970000000, 0.373800790000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.817988500000000, 0.317988500000000, 0.865101060000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.817988500000000, 0.682011500000000, 0.134898940000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.331942030000000, 0.831942030000000, 0.626199210000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.317988500000000, 0.817988500000000, 0.134898940000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.668057970000000, 0.168057970000000, 0.626199210000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.168057970000000, 0.331942030000000, 0.626199210000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.831942030000000, 0.331942030000000, 0.373800790000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.668057970000000, 0.831942030000000, 0.373800790000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.182011500000000, 0.317988500000000, 0.134898940000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.182011500000000, 0.682011500000000, 0.865101060000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.831942030000000, 0.668057970000000, 0.626199210000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.682011500000000, 0.817988500000000, 0.865101060000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.682011500000000, 0.182011500000000, 0.134898940000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.168057970000000, 0.668057970000000, 0.373800790000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.123677901322753, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123677901322753, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074819821020678 ] # c*unit_cell: lattice: - [ 8.085518830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.085518830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.365442290000001 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.271575180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.728424820000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.728424820000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.271575180000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.238851700000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.761148300000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238851700000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761148300000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.317988500000000, 0.182011500000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.331942030000000, 0.168057970000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.817988500000000, 0.317988500000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.817988500000000, 0.682011500000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.331942030000000, 0.831942030000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.317988500000000, 0.817988500000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.668057970000000, 0.168057970000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.168057970000000, 0.331942030000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.831942030000000, 0.331942030000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.668057970000000, 0.831942030000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.182011500000000, 0.317988500000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.182011500000000, 0.682011500000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.831942030000000, 0.668057970000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.682011500000000, 0.817988500000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.682011500000000, 0.182011500000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.168057970000000, 0.668057970000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 30supercell: lattice: - [ 16.171037660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.171037660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.365442290000001 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.271575180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.271575180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.271575180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.271575180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.728424820000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.728424820000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.728424820000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.728424820000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.728424820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.728424820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.728424820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.728424820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.271575180000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.271575180000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.271575180000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.271575180000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: Ag # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 29 - symbol: Sn # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.238851700000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.238851700000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.238851700000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.238851700000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.761148300000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.761148300000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.761148300000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.761148300000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.238851700000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.238851700000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.238851700000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.238851700000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.761148300000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.761148300000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.761148300000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.761148300000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.158994250000000, 0.091005750000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.658994250000000, 0.091005750000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.158994250000000, 0.591005750000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.658994250000000, 0.591005750000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.165971015000000, 0.084028985000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.665971015000000, 0.084028985000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.165971015000000, 0.584028985000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.665971015000000, 0.584028985000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.408994250000000, 0.158994250000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.908994250000000, 0.158994250000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.408994250000000, 0.658994250000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.908994250000000, 0.658994250000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.408994250000000, 0.341005750000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.908994250000000, 0.341005750000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.408994250000000, 0.841005750000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.908994250000000, 0.841005750000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.165971015000000, 0.415971015000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.665971015000000, 0.415971015000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.165971015000000, 0.915971015000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.665971015000000, 0.915971015000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.158994250000000, 0.408994250000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.658994250000000, 0.408994250000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.158994250000000, 0.908994250000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.658994250000000, 0.908994250000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.334028985000000, 0.084028985000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.834028985000000, 0.084028985000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.334028985000000, 0.584028985000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.834028985000000, 0.584028985000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.084028985000000, 0.165971015000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.584028985000000, 0.165971015000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.084028985000000, 0.665971015000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.584028985000000, 0.665971015000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.415971015000000, 0.165971015000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.915971015000000, 0.165971015000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.415971015000000, 0.665971015000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.915971015000000, 0.665971015000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.334028985000000, 0.415971015000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.834028985000000, 0.415971015000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.334028985000000, 0.915971015000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.834028985000000, 0.915971015000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.091005750000000, 0.158994250000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.591005750000000, 0.158994250000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.091005750000000, 0.658994250000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.591005750000000, 0.658994250000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.091005750000000, 0.341005750000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.591005750000000, 0.341005750000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.091005750000000, 0.841005750000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.591005750000000, 0.841005750000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.415971015000000, 0.334028985000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.915971015000000, 0.334028985000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.415971015000000, 0.834028985000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.915971015000000, 0.834028985000000, 0.626199210000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.341005750000000, 0.408994250000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.841005750000000, 0.408994250000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.341005750000000, 0.908994250000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.841005750000000, 0.908994250000000, 0.865101060000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.341005750000000, 0.091005750000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.841005750000000, 0.091005750000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.341005750000000, 0.591005750000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.841005750000000, 0.591005750000000, 0.134898940000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.084028985000000, 0.334028985000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.584028985000000, 0.334028985000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.084028985000000, 0.834028985000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.584028985000000, 0.834028985000000, 0.373800790000000 ] mass: 78.960000 reduced_to: 117born_effective_charge:- # 1 (K) - [ 1.384829930000000, -0.070866190000000, 0.000000000000000 ] - [ 0.070866190000000, 1.384829930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.867487400000000 ]- # 2 (K) - [ 1.384829930000000, -0.070866190000000, 0.000000000000000 ] - [ 0.070866190000000, 1.384829930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.867487400000000 ]- # 3 (K) - [ 1.380164650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.380164650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.590081330000000 ]- # 4 (K) - [ 1.384829930000000, 0.070866190000000, 0.000000000000000 ] - [ -0.070866190000000, 1.384829930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.867487400000000 ]- # 5 (K) - [ 1.384829930000000, 0.070866190000000, 0.000000000000000 ] - [ -0.070866190000000, 1.384829930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.867487400000000 ]- # 6 (K) - [ 1.380164650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.380164650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.590081330000000 ]- # 7 (Ag) - [ 1.207694950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.207694950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.020473990000000 ]- # 8 (Ag) - [ 1.207694950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.207694950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.020473990000000 ]- # 9 (Sn) - [ 2.685989770000000, 0.065054200000000, 0.000000000000000 ] - [ 0.065054200000000, 2.685989770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.578689430000000 ]- # 10 (Sn) - [ 2.685989770000000, -0.065054200000000, 0.000000000000000 ] - [ -0.065054200000000, 2.685989770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.578689430000000 ]- # 11 (Sn) - [ 2.049748170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.049748170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.870769930000000 ]- # 12 (Sn) - [ 2.685989770000000, -0.065054200000000, 0.000000000000000 ] - [ -0.065054200000000, 2.685989770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.578689430000000 ]- # 13 (Sn) - [ 2.685989770000000, 0.065054200000000, 0.000000000000000 ] - [ 0.065054200000000, 2.685989770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.578689430000000 ]- # 14 (Sn) - [ 2.049748170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.049748170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.870769930000000 ]- # 15 (Se) - [ -1.892785690000000, 0.422089110000000, -0.384586090000000 ] - [ 0.422089110000000, -1.892785690000000, 0.384586090000000 ] - [ 0.014310990000000, -0.014310990000000, -2.328244320000000 ]- # 16 (Se) - [ -1.302026090000000, 0.061273490000000, 0.494944680000000 ] - [ 0.061273490000000, -1.302026090000000, -0.494944680000000 ] - [ 0.371771850000000, -0.371771850000000, -1.765175410000000 ]- # 17 (Se) - [ -1.892785690000000, -0.422089110000000, -0.384586090000000 ] - [ -0.422089110000000, -1.892785690000000, -0.384586090000000 ] - [ 0.014310990000000, 0.014310990000000, -2.328244320000000 ]- # 18 (Se) - [ -1.892785690000000, 0.422089110000000, 0.384586090000000 ] - [ 0.422089110000000, -1.892785690000000, -0.384586090000000 ] - [ -0.014310990000000, 0.014310990000000, -2.328244320000000 ]- # 19 (Se) - [ -1.302026090000000, -0.061273490000000, -0.494944680000000 ] - [ -0.061273490000000, -1.302026090000000, -0.494944680000000 ] - [ -0.371771850000000, -0.371771850000000, -1.765175410000000 ]- # 20 (Se) - [ -1.892785690000000, -0.422089110000000, 0.384586090000000 ] - [ -0.422089110000000, -1.892785690000000, 0.384586090000000 ] - [ -0.014310990000000, -0.014310990000000, -2.328244320000000 ]- # 21 (Se) - [ -1.302026090000000, -0.061273490000000, 0.494944680000000 ] - [ -0.061273490000000, -1.302026090000000, 0.494944680000000 ] - [ 0.371771850000000, 0.371771850000000, -1.765175410000000 ]- # 22 (Se) - [ -1.302026090000000, 0.061273490000000, 0.494944680000000 ] - [ 0.061273490000000, -1.302026090000000, -0.494944680000000 ] - [ 0.371771850000000, -0.371771850000000, -1.765175410000000 ]- # 23 (Se) - [ -1.302026090000000, -0.061273490000000, 0.494944680000000 ] - [ -0.061273490000000, -1.302026090000000, 0.494944680000000 ] - [ 0.371771850000000, 0.371771850000000, -1.765175410000000 ]- # 24 (Se) - [ -1.302026090000000, 0.061273490000000, -0.494944680000000 ] - [ 0.061273490000000, -1.302026090000000, 0.494944680000000 ] - [ -0.371771850000000, 0.371771850000000, -1.765175410000000 ]- # 25 (Se) - [ -1.892785690000000, 0.422089110000000, -0.384586090000000 ] - [ 0.422089110000000, -1.892785690000000, 0.384586090000000 ] - [ 0.014310990000000, -0.014310990000000, -2.328244320000000 ]- # 26 (Se) - [ -1.892785690000000, -0.422089110000000, 0.384586090000000 ] - [ -0.422089110000000, -1.892785690000000, 0.384586090000000 ] - [ -0.014310990000000, -0.014310990000000, -2.328244320000000 ]- # 27 (Se) - [ -1.302026090000000, 0.061273490000000, -0.494944680000000 ] - [ 0.061273490000000, -1.302026090000000, 0.494944680000000 ] - [ -0.371771850000000, 0.371771850000000, -1.765175410000000 ]- # 28 (Se) - [ -1.892785690000000, 0.422089110000000, 0.384586090000000 ] - [ 0.422089110000000, -1.892785690000000, -0.384586090000000 ] - [ -0.014310990000000, 0.014310990000000, -2.328244320000000 ]- # 29 (Se) - [ -1.892785690000000, -0.422089110000000, -0.384586090000000 ] - [ -0.422089110000000, -1.892785690000000, -0.384586090000000 ] - [ 0.014310990000000, 0.014310990000000, -2.328244320000000 ]- # 30 (Se) - [ -1.302026090000000, -0.061273490000000, -0.494944680000000 ] - [ -0.061273490000000, -1.302026090000000, -0.494944680000000 ] - [ -0.371771850000000, -0.371771850000000, -1.765175410000000 ]dielectric_constant: - [ 7.106624910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.106624910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.983145280000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0221870400000000, 0.0000006500000000, -0.0000521400000000 ] - [ 0.0003397700000000, -0.0000344200000000, -0.0000002500000000 ] - [ -0.0000122200000000, 0.0000343500000000, -0.0000002600000000 ] - [ 0.0000282600000000, -0.0000000500000000, -0.0000003300000000 ] - [ 0.0000324500000000, 0.0000822800000000, -0.0000090200000000 ] - [ -0.0000195300000000, -0.0000825100000000, 0.0000173400000000 ] - [ -0.0000194600000000, -0.0000823900000000, -0.0000169200000000 ] - [ 0.0000324900000000, 0.0000826200000000, 0.0000094400000000 ] - [ 0.0000692300000000, 0.0002343400000000, 0.0001106200000000 ] - [ 0.0000228100000000, -0.0001109500000000, -0.0000548400000000 ] - [ 0.0000237600000000, -0.0001108400000000, 0.0000551400000000 ] - [ 0.0000696200000000, 0.0002345900000000, -0.0001106400000000 ] - [ -0.0001938000000000, -0.0000414600000000, 0.0000001100000000 ] - [ 0.0002312100000000, 0.0000379900000000, 0.0000002500000000 ] - [ -0.0000610800000000, 0.0000379600000000, 0.0000001600000000 ] - [ 0.0000233700000000, -0.0000004200000000, 0.0000002600000000 ] - [ 0.0000785400000000, 0.0002793100000000, -0.0000629600000000 ] - [ 0.0000781800000000, -0.0002834800000000, -0.0000526200000000 ] - [ 0.0000785500000000, -0.0002835400000000, 0.0000517300000000 ] - [ 0.0000781700000000, 0.0002797800000000, 0.0000629000000000 ] - [ -0.0011109500000000, -0.0000416200000000, 0.0000074300000000 ] - [ 0.0002574300000000, 0.0000498900000000, -0.0000001400000000 ] - [ -0.0000430000000000, 0.0000121200000000, -0.0000000200000000 ] - [ 0.0000291500000000, -0.0000004900000000, -0.0000000700000000 ] - [ 0.0002694300000000, -0.0003148200000000, 0.0003538400000000 ] - [ 0.0002707200000000, -0.0003142600000000, -0.0003534500000000 ] - [ 0.0000139300000000, 0.0000177000000000, -0.0000112900000000 ] - [ 0.0000136300000000, 0.0000178600000000, 0.0000115700000000 ] - [ -0.0003883700000000, -0.0001764000000000, -0.0002173600000000 ] - [ 0.0001223700000000, 0.0000189000000000, 0.0000700100000000 ] - [ -0.0003891400000000, -0.0001760000000000, 0.0002179200000000 ] - [ 0.0001223000000000, 0.0000189100000000, -0.0000699700000000 ] - [ 0.0038146800000000, -0.0000750600000000, 0.0004883100000000 ] - [ 0.0038709500000000, -0.0000743300000000, -0.0009798300000000 ] - [ -0.0000035900000000, 0.0000159500000000, -0.0002262900000000 ] - [ -0.0000044700000000, 0.0000159100000000, -0.0002496800000000 ] - [ -0.0000660900000000, -0.0000276100000000, 0.0000056100000000 ] - [ -0.0000657000000000, -0.0000280100000000, 0.0004742100000000 ] - [ 0.0000372100000000, 0.0000258200000000, 0.0002550100000000 ] - [ 0.0000369700000000, 0.0000257600000000, 0.0002233200000000 ] - [ -0.0008682100000000, 0.0000763800000000, -0.0005238500000000 ] - [ 0.0002186000000000, -0.0000132500000000, 0.0000362200000000 ] - [ -0.0008630000000000, 0.0000746000000000, 0.0005207100000000 ] - [ 0.0002190000000000, -0.0000130700000000, -0.0000365500000000 ] - [ -0.0014686400000000, -0.0000360800000000, 0.0008535700000000 ] - [ 0.0003274600000000, -0.0000019200000000, -0.0003703600000000 ] - [ -0.0014699400000000, -0.0000480400000000, -0.0013289300000000 ] - [ 0.0003275800000000, -0.0000022500000000, -0.0001048900000000 ] - [ -0.0003482300000000, -0.0000277200000000, 0.0001978000000000 ] - [ 0.0002512800000000, -0.0000132700000000, 0.0001455100000000 ] - [ -0.0003486300000000, -0.0000260800000000, 0.0002789600000000 ] - [ 0.0002515000000000, -0.0000129000000000, 0.0003300300000000 ] - [ 0.0008132800000000, 0.0009176700000000, -0.0014757700000000 ] - [ 0.0008198100000000, 0.0009123300000000, 0.0014777300000000 ] - [ 0.0000053400000000, 0.0000182400000000, -0.0000245300000000 ] - [ 0.0000049500000000, 0.0000181100000000, 0.0000238900000000 ] - [ 0.0002399000000000, -0.0000640200000000, 0.0001576000000000 ] - [ -0.0002708300000000, 0.0001667900000000, -0.0001289600000000 ] - [ 0.0000899400000000, 0.0000769700000000, -0.0001292900000000 ] - [ -0.0001521600000000, 0.0000405400000000, -0.0000235200000000 ] - [ 0.0019817200000000, 0.0031138000000000, -0.0017053700000000 ] - [ -0.0003304100000000, 0.0001967300000000, 0.0001368000000000 ] - [ 0.0003232800000000, 0.0000585000000000, 0.0001303200000000 ] - [ -0.0003153400000000, 0.0001741000000000, 0.0000337500000000 ] - [ 0.0000638900000000, 0.0001135900000000, 0.0001301300000000 ] - [ -0.0002146500000000, -0.0001308900000000, -0.0001603000000000 ] - [ -0.0000747100000000, -0.0001024200000000, -0.0000453600000000 ] - [ -0.0000536400000000, -0.0000440300000000, -0.0000215000000000 ] - [ 0.0011098000000000, 0.0010195500000000, -0.0010084100000000 ] - [ -0.0005361200000000, 0.0003066900000000, -0.0001846600000000 ] - [ -0.0000360800000000, 0.0000282900000000, -0.0000511000000000 ] - [ -0.0000554800000000, 0.0000231800000000, 0.0000261100000000 ] - [ 0.0000617500000000, -0.0001366300000000, 0.0000145700000000 ] - [ -0.0003061900000000, -0.0001824100000000, -0.0001078600000000 ] - [ 0.0000543500000000, -0.0002252700000000, 0.0001691800000000 ] - [ -0.0002578600000000, -0.0001476600000000, -0.0000346000000000 ] - [ 0.0015803100000000, -0.0006976100000000, 0.0009266500000000 ] - [ -0.0003252500000000, -0.0001500700000000, 0.0000420200000000 ] - [ 0.0003702000000000, -0.0000489600000000, -0.0001760000000000 ] - [ -0.0002024100000000, -0.0000423000000000, 0.0000240600000000 ] - [ 0.0003844800000000, 0.0001863700000000, -0.0000615200000000 ] - [ 0.0000161800000000, 0.0001402400000000, 0.0000610200000000 ] - [ 0.0003764300000000, 0.0000971100000000, -0.0002150100000000 ] - [ 0.0000645600000000, 0.0001746300000000, -0.0000121100000000 ] - [ 0.0000483400000000, -0.0001903600000000, 0.0001580100000000 ] - [ 0.0000167600000000, -0.0002700400000000, -0.0003595000000000 ] - [ 0.0001630100000000, -0.0001654100000000, -0.0000205700000000 ] - [ 0.0001581000000000, -0.0001752500000000, -0.0000093600000000 ] - [ 0.0042973100000000, -0.0036171200000000, 0.0025601100000000 ] - [ -0.0006224100000000, -0.0004659400000000, 0.0004348700000000 ] - [ -0.0001681900000000, -0.0001662500000000, 0.0000049900000000 ] - [ -0.0001624000000000, -0.0001611300000000, 0.0000388500000000 ] - [ 0.0022980600000000, 0.0028313100000000, 0.0017736300000000 ] - [ -0.0000084500000000, -0.0001255400000000, -0.0000901200000000 ] - [ 0.0006453400000000, -0.0002630200000000, -0.0000827900000000 ] - [ 0.0000072700000000, -0.0001483700000000, 0.0000126700000000 ] - [ 0.0011295000000000, 0.0008993200000000, 0.0009875800000000 ] - [ -0.0004537800000000, 0.0002241500000000, 0.0002142300000000 ] - [ 0.0000465300000000, -0.0000545800000000, 0.0000798300000000 ] - [ 0.0000288600000000, -0.0000608700000000, 0.0000015900000000 ] - [ 0.0001468400000000, 0.0001964100000000, -0.0001577000000000 ] - [ -0.0001308300000000, -0.0000471500000000, 0.0001321200000000 ] - [ 0.0000088500000000, -0.0000185200000000, 0.0000177200000000 ] - [ 0.0000304000000000, 0.0000397900000000, -0.0000066500000000 ] - [ -0.0002749400000000, 0.0001314200000000, -0.0002053700000000 ] - [ -0.0003057100000000, 0.0000520800000000, 0.0003133400000000 ] - [ -0.0001592600000000, 0.0001570000000000, -0.0000261000000000 ] - [ -0.0001642900000000, 0.0001467800000000, -0.0000375300000000 ] - [ 0.0003243300000000, -0.0001486200000000, -0.0001854500000000 ] - [ -0.0001874000000000, 0.0000831000000000, 0.0001008200000000 ] - [ 0.0001732400000000, -0.0000065000000000, 0.0001007700000000 ] - [ -0.0000685000000000, -0.0000432200000000, -0.0000041100000000 ] - [ 0.0016712300000000, -0.0006386400000000, -0.0009163900000000 ] - [ -0.0002421000000000, -0.0000667700000000, -0.0000133500000000 ] - [ 0.0004538000000000, 0.0000336200000000, 0.0002027400000000 ] - [ -0.0001184400000000, 0.0000416600000000, 0.0000032400000000 ] - [ 0.0044680700000000, -0.0032079900000000, -0.0024139200000000 ] - [ -0.0003016700000000, -0.0001441800000000, -0.0003908600000000 ] - [ 0.0001536900000000, 0.0001558600000000, 0.0000416200000000 ] - [ 0.0001602600000000, 0.0001613600000000, 0.0000077900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0138181600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000331000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000331000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000212800000000 ] - [ -0.0000093700000000, -0.0000173200000000, 0.0000416100000000 ] - [ 0.0000173200000000, -0.0000093700000000, 0.0000416100000000 ] - [ -0.0000173200000000, 0.0000093700000000, 0.0000416100000000 ] - [ 0.0000093700000000, 0.0000173200000000, 0.0000416100000000 ] - [ 0.0000311000000000, 0.0000745900000000, 0.0000738900000000 ] - [ -0.0000745900000000, 0.0000311000000000, 0.0000738900000000 ] - [ 0.0000745900000000, -0.0000311000000000, 0.0000738900000000 ] - [ -0.0000311000000000, -0.0000745900000000, 0.0000738900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004384300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000228400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000228400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000054500000000 ] - [ -0.0000521300000000, 0.0000630000000000, -0.0001642100000000 ] - [ -0.0000630000000000, -0.0000521300000000, -0.0001642100000000 ] - [ 0.0000630000000000, 0.0000521300000000, -0.0001642100000000 ] - [ 0.0000521300000000, -0.0000630000000000, -0.0001642100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044258700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000189500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000189500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000127500000000 ] - [ 0.0001552500000000, -0.0001638800000000, 0.0001737000000000 ] - [ -0.0001552500000000, 0.0001638800000000, 0.0001737000000000 ] - [ 0.0000028300000000, -0.0000085500000000, 0.0000184000000000 ] - [ -0.0000028300000000, 0.0000085500000000, 0.0000184000000000 ] - [ 0.0001638800000000, 0.0001552500000000, 0.0001737000000000 ] - [ 0.0000085500000000, 0.0000028300000000, 0.0000184000000000 ] - [ -0.0001638800000000, -0.0001552500000000, 0.0001737000000000 ] - [ -0.0000085500000000, -0.0000028300000000, 0.0000184000000000 ] - [ 0.0005043300000000, -0.0012237200000000, -0.0021195400000000 ] - [ -0.0005043300000000, 0.0012237200000000, -0.0021195400000000 ] - [ 0.0000241900000000, 0.0000326200000000, -0.0003946700000000 ] - [ -0.0000241900000000, -0.0000326200000000, -0.0003946700000000 ] - [ -0.0000001700000000, 0.0002019000000000, 0.0006129500000000 ] - [ 0.0000001700000000, -0.0002019000000000, 0.0006129500000000 ] - [ -0.0000119900000000, -0.0000220100000000, 0.0002653300000000 ] - [ 0.0000119900000000, 0.0000220100000000, 0.0002653300000000 ] - [ 0.0003179600000000, -0.0007160200000000, 0.0006028400000000 ] - [ -0.0000089600000000, -0.0000240800000000, 0.0000261000000000 ] - [ -0.0003179600000000, 0.0007160200000000, 0.0006028400000000 ] - [ 0.0000089600000000, 0.0000240800000000, 0.0000261000000000 ] - [ 0.0012237200000000, 0.0005043300000000, -0.0021195400000000 ] - [ -0.0000326200000000, 0.0000241900000000, -0.0003946700000000 ] - [ -0.0012237200000000, -0.0005043300000000, -0.0021195400000000 ] - [ 0.0000326200000000, -0.0000241900000000, -0.0003946700000000 ] - [ -0.0002019000000000, -0.0000001700000000, 0.0006129500000000 ] - [ 0.0000220100000000, -0.0000119900000000, 0.0002653300000000 ] - [ 0.0002019000000000, 0.0000001700000000, 0.0006129500000000 ] - [ -0.0000220100000000, 0.0000119900000000, 0.0002653300000000 ] - [ -0.0007160200000000, -0.0003179600000000, 0.0006028400000000 ] - [ 0.0007160200000000, 0.0003179600000000, 0.0006028400000000 ] - [ -0.0000240800000000, 0.0000089600000000, 0.0000261000000000 ] - [ 0.0000240800000000, -0.0000089600000000, 0.0000261000000000 ] - [ -0.0000367800000000, -0.0000721300000000, -0.0002496100000000 ] - [ -0.0000620300000000, 0.0000669200000000, -0.0000617700000000 ] - [ -0.0000391600000000, 0.0000373100000000, -0.0001634500000000 ] - [ -0.0000313900000000, 0.0000384100000000, -0.0000198700000000 ] - [ -0.0021433700000000, -0.0022167100000000, 0.0014821900000000 ] - [ -0.0001789900000000, 0.0002048600000000, 0.0000461800000000 ] - [ 0.0000655300000000, 0.0000654300000000, 0.0003090100000000 ] - [ -0.0001605900000000, 0.0001320300000000, 0.0000371500000000 ] - [ 0.0000721300000000, -0.0000367800000000, -0.0002496100000000 ] - [ -0.0000373100000000, -0.0000391600000000, -0.0001634500000000 ] - [ -0.0000669200000000, -0.0000620300000000, -0.0000617700000000 ] - [ -0.0000384100000000, -0.0000313900000000, -0.0000198700000000 ] - [ -0.0006492300000000, -0.0010140600000000, 0.0016728400000000 ] - [ -0.0001022700000000, 0.0002299600000000, 0.0002916800000000 ] - [ 0.0000004700000000, 0.0000179500000000, 0.0001107000000000 ] - [ -0.0000836800000000, 0.0000481400000000, 0.0000304700000000 ] - [ -0.0002639300000000, -0.0003676300000000, -0.0002010100000000 ] - [ -0.0001644000000000, -0.0001830800000000, -0.0000098900000000 ] - [ -0.0001920700000000, -0.0001362800000000, -0.0001565200000000 ] - [ -0.0001693300000000, -0.0001590100000000, -0.0000196200000000 ] - [ 0.0010140600000000, -0.0006492300000000, 0.0016728400000000 ] - [ -0.0000179500000000, 0.0000004700000000, 0.0001107000000000 ] - [ -0.0002299600000000, -0.0001022700000000, 0.0002916800000000 ] - [ -0.0000481400000000, -0.0000836800000000, 0.0000304700000000 ] - [ 0.0002639300000000, 0.0003676300000000, -0.0002010100000000 ] - [ 0.0001644000000000, 0.0001830800000000, -0.0000098900000000 ] - [ 0.0001920700000000, 0.0001362800000000, -0.0001565200000000 ] - [ 0.0001693300000000, 0.0001590100000000, -0.0000196200000000 ] - [ 0.0003676300000000, -0.0002639300000000, -0.0002010100000000 ] - [ 0.0001362800000000, -0.0001920700000000, -0.0001565200000000 ] - [ 0.0001830800000000, -0.0001644000000000, -0.0000098900000000 ] - [ 0.0001590100000000, -0.0001693300000000, -0.0000196200000000 ] - [ 0.0022167100000000, -0.0021433700000000, 0.0014821900000000 ] - [ -0.0000654300000000, 0.0000655300000000, 0.0003090100000000 ] - [ -0.0002048600000000, -0.0001789900000000, 0.0000461800000000 ] - [ -0.0001320300000000, -0.0001605900000000, 0.0000371500000000 ] - [ 0.0021433700000000, 0.0022167100000000, 0.0014821900000000 ] - [ 0.0001789900000000, -0.0002048600000000, 0.0000461800000000 ] - [ -0.0000655300000000, -0.0000654300000000, 0.0003090100000000 ] - [ 0.0001605900000000, -0.0001320300000000, 0.0000371500000000 ] - [ 0.0006492300000000, 0.0010140600000000, 0.0016728400000000 ] - [ 0.0001022700000000, -0.0002299600000000, 0.0002916800000000 ] - [ -0.0000004700000000, -0.0000179500000000, 0.0001107000000000 ] - [ 0.0000836800000000, -0.0000481400000000, 0.0000304700000000 ] - [ -0.0000721300000000, 0.0000367800000000, -0.0002496100000000 ] - [ 0.0000373100000000, 0.0000391600000000, -0.0001634500000000 ] - [ 0.0000669200000000, 0.0000620300000000, -0.0000617700000000 ] - [ 0.0000384100000000, 0.0000313900000000, -0.0000198700000000 ] - [ -0.0003676300000000, 0.0002639300000000, -0.0002010100000000 ] - [ -0.0001362800000000, 0.0001920700000000, -0.0001565200000000 ] - [ -0.0001830800000000, 0.0001644000000000, -0.0000098900000000 ] - [ -0.0001590100000000, 0.0001693300000000, -0.0000196200000000 ] - [ 0.0000367800000000, 0.0000721300000000, -0.0002496100000000 ] - [ 0.0000620300000000, -0.0000669200000000, -0.0000617700000000 ] - [ 0.0000391600000000, -0.0000373100000000, -0.0001634500000000 ] - [ 0.0000313900000000, -0.0000384100000000, -0.0000198700000000 ] - [ -0.0010140600000000, 0.0006492300000000, 0.0016728400000000 ] - [ 0.0000179500000000, -0.0000004700000000, 0.0001107000000000 ] - [ 0.0002299600000000, 0.0001022700000000, 0.0002916800000000 ] - [ 0.0000481400000000, 0.0000836800000000, 0.0000304700000000 ] - [ -0.0022167100000000, 0.0021433700000000, 0.0014821900000000 ] - [ 0.0000654300000000, -0.0000655300000000, 0.0003090100000000 ] - [ 0.0002048600000000, 0.0001789900000000, 0.0000461800000000 ] - [ 0.0001320300000000, 0.0001605900000000, 0.0000371500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0139488500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000340000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000340000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000219800000000 ] - [ 0.0000091600000000, 0.0000170100000000, -0.0000426600000000 ] - [ -0.0000170100000000, 0.0000091600000000, -0.0000426600000000 ] - [ 0.0000170100000000, -0.0000091600000000, -0.0000426600000000 ] - [ -0.0000091600000000, -0.0000170100000000, -0.0000426600000000 ] - [ -0.0000312600000000, -0.0000741400000000, -0.0000736300000000 ] - [ 0.0000741400000000, -0.0000312600000000, -0.0000736300000000 ] - [ -0.0000741400000000, 0.0000312600000000, -0.0000736300000000 ] - [ 0.0000312600000000, 0.0000741400000000, -0.0000736300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004366800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000236700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000236700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000060900000000 ] - [ 0.0000522700000000, -0.0000629100000000, 0.0001653200000000 ] - [ 0.0000629100000000, 0.0000522700000000, 0.0001653200000000 ] - [ -0.0000629100000000, -0.0000522700000000, 0.0001653200000000 ] - [ -0.0000522700000000, 0.0000629100000000, 0.0001653200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044908200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000190000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000190000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000128000000000 ] - [ -0.0001555800000000, 0.0001628300000000, -0.0001729300000000 ] - [ 0.0001555800000000, -0.0001628300000000, -0.0001729300000000 ] - [ -0.0000026400000000, 0.0000084700000000, -0.0000185600000000 ] - [ 0.0000026400000000, -0.0000084700000000, -0.0000185600000000 ] - [ -0.0001628300000000, -0.0001555800000000, -0.0001729300000000 ] - [ -0.0000084700000000, -0.0000026400000000, -0.0000185600000000 ] - [ 0.0001628300000000, 0.0001555800000000, -0.0001729300000000 ] - [ 0.0000084700000000, 0.0000026400000000, -0.0000185600000000 ] - [ -0.0004968400000000, 0.0012234500000000, 0.0016406900000000 ] - [ 0.0004968400000000, -0.0012234500000000, 0.0016406900000000 ] - [ -0.0000237400000000, -0.0000325400000000, -0.0000820300000000 ] - [ 0.0000237400000000, 0.0000325400000000, -0.0000820300000000 ] - [ -0.0000021900000000, -0.0002015200000000, -0.0001329300000000 ] - [ 0.0000021900000000, 0.0002015200000000, -0.0001329300000000 ] - [ 0.0000118300000000, 0.0000221400000000, 0.0002124300000000 ] - [ -0.0000118300000000, -0.0000221400000000, 0.0002124300000000 ] - [ -0.0003241400000000, 0.0007124400000000, -0.0006061700000000 ] - [ 0.0000089400000000, 0.0000241200000000, -0.0000267600000000 ] - [ 0.0003241400000000, -0.0007124400000000, -0.0006061700000000 ] - [ -0.0000089400000000, -0.0000241200000000, -0.0000267600000000 ] - [ -0.0012234500000000, -0.0004968400000000, 0.0016406900000000 ] - [ 0.0000325400000000, -0.0000237400000000, -0.0000820300000000 ] - [ 0.0012234500000000, 0.0004968400000000, 0.0016406900000000 ] - [ -0.0000325400000000, 0.0000237400000000, -0.0000820300000000 ] - [ 0.0002015200000000, -0.0000021900000000, -0.0001329300000000 ] - [ -0.0000221400000000, 0.0000118300000000, 0.0002124300000000 ] - [ -0.0002015200000000, 0.0000021900000000, -0.0001329300000000 ] - [ 0.0000221400000000, -0.0000118300000000, 0.0002124300000000 ] - [ 0.0007124400000000, 0.0003241400000000, -0.0006061700000000 ] - [ -0.0007124400000000, -0.0003241400000000, -0.0006061700000000 ] - [ 0.0000241200000000, -0.0000089400000000, -0.0000267600000000 ] - [ -0.0000241200000000, 0.0000089400000000, -0.0000267600000000 ] - [ -0.0000469400000000, 0.0001580400000000, 0.0002223300000000 ] - [ -0.0000214100000000, 0.0000166200000000, 0.0000334200000000 ] - [ -0.0000445200000000, 0.0000459900000000, 0.0001338500000000 ] - [ -0.0000522200000000, 0.0000452500000000, -0.0000085900000000 ] - [ 0.0018052300000000, 0.0025001300000000, -0.0014305100000000 ] - [ -0.0001433400000000, 0.0001171100000000, 0.0000007300000000 ] - [ -0.0003887200000000, 0.0002563100000000, -0.0002626200000000 ] - [ -0.0001618200000000, 0.0001901100000000, 0.0000096300000000 ] - [ -0.0001580400000000, -0.0000469400000000, 0.0002223300000000 ] - [ -0.0000459900000000, -0.0000445200000000, 0.0001338500000000 ] - [ -0.0000166200000000, -0.0000214100000000, 0.0000334200000000 ] - [ -0.0000452500000000, -0.0000522200000000, -0.0000085900000000 ] - [ 0.0006025600000000, 0.0011189100000000, -0.0016665100000000 ] - [ 0.0000196000000000, -0.0001464500000000, -0.0002629100000000 ] - [ -0.0000836000000000, 0.0000653500000000, -0.0000817100000000 ] - [ 0.0000000400000000, 0.0000354500000000, -0.0000021400000000 ] - [ -0.0000594800000000, 0.0000433800000000, 0.0001529500000000 ] - [ -0.0001579800000000, -0.0001392800000000, -0.0000369800000000 ] - [ -0.0001294500000000, -0.0001860600000000, 0.0001117500000000 ] - [ -0.0001528400000000, -0.0001629400000000, -0.0000272200000000 ] - [ -0.0011189100000000, 0.0006025600000000, -0.0016665100000000 ] - [ -0.0000653500000000, -0.0000836000000000, -0.0000817100000000 ] - [ 0.0001464500000000, 0.0000196000000000, -0.0002629100000000 ] - [ -0.0000354500000000, 0.0000000400000000, -0.0000021400000000 ] - [ 0.0000594800000000, -0.0000433800000000, 0.0001529500000000 ] - [ 0.0001579800000000, 0.0001392800000000, -0.0000369800000000 ] - [ 0.0001294500000000, 0.0001860600000000, 0.0001117500000000 ] - [ 0.0001528400000000, 0.0001629400000000, -0.0000272200000000 ] - [ -0.0000433800000000, -0.0000594800000000, 0.0001529500000000 ] - [ 0.0001860600000000, -0.0001294500000000, 0.0001117500000000 ] - [ 0.0001392800000000, -0.0001579800000000, -0.0000369800000000 ] - [ 0.0001629400000000, -0.0001528400000000, -0.0000272200000000 ] - [ -0.0025001300000000, 0.0018052300000000, -0.0014305100000000 ] - [ -0.0002563100000000, -0.0003887200000000, -0.0002626200000000 ] - [ -0.0001171100000000, -0.0001433400000000, 0.0000007300000000 ] - [ -0.0001901100000000, -0.0001618200000000, 0.0000096300000000 ] - [ -0.0018052300000000, -0.0025001300000000, -0.0014305100000000 ] - [ 0.0001433400000000, -0.0001171100000000, 0.0000007300000000 ] - [ 0.0003887200000000, -0.0002563100000000, -0.0002626200000000 ] - [ 0.0001618200000000, -0.0001901100000000, 0.0000096300000000 ] - [ -0.0006025600000000, -0.0011189100000000, -0.0016665100000000 ] - [ -0.0000196000000000, 0.0001464500000000, -0.0002629100000000 ] - [ 0.0000836000000000, -0.0000653500000000, -0.0000817100000000 ] - [ -0.0000000400000000, -0.0000354500000000, -0.0000021400000000 ] - [ 0.0001580400000000, 0.0000469400000000, 0.0002223300000000 ] - [ 0.0000459900000000, 0.0000445200000000, 0.0001338500000000 ] - [ 0.0000166200000000, 0.0000214100000000, 0.0000334200000000 ] - [ 0.0000452500000000, 0.0000522200000000, -0.0000085900000000 ] - [ 0.0000433800000000, 0.0000594800000000, 0.0001529500000000 ] - [ -0.0001860600000000, 0.0001294500000000, 0.0001117500000000 ] - [ -0.0001392800000000, 0.0001579800000000, -0.0000369800000000 ] - [ -0.0001629400000000, 0.0001528400000000, -0.0000272200000000 ] - [ 0.0000469400000000, -0.0001580400000000, 0.0002223300000000 ] - [ 0.0000214100000000, -0.0000166200000000, 0.0000334200000000 ] - [ 0.0000445200000000, -0.0000459900000000, 0.0001338500000000 ] - [ 0.0000522200000000, -0.0000452500000000, -0.0000085900000000 ] - [ 0.0011189100000000, -0.0006025600000000, -0.0016665100000000 ] - [ 0.0000653500000000, 0.0000836000000000, -0.0000817100000000 ] - [ -0.0001464500000000, -0.0000196000000000, -0.0002629100000000 ] - [ 0.0000354500000000, -0.0000000400000000, -0.0000021400000000 ] - [ 0.0025001300000000, -0.0018052300000000, -0.0014305100000000 ] - [ 0.0002563100000000, 0.0003887200000000, -0.0002626200000000 ] - [ 0.0001171100000000, 0.0001433400000000, 0.0000007300000000 ] - [ 0.0001901100000000, 0.0001618200000000, 0.0000096300000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000690700000000, 0.0001110200000000, 0.0000307600000000 ] - [ 0.0000231900000000, -0.0002345100000000, -0.0000746400000000 ] - [ 0.0000234800000000, -0.0002344500000000, 0.0000740600000000 ] - [ 0.0000698700000000, 0.0001107900000000, -0.0000316200000000 ] - [ -0.0011109400000000, 0.0000417000000000, 0.0000086000000000 ] - [ 0.0002576100000000, -0.0000121800000000, 0.0000000100000000 ] - [ -0.0000429800000000, -0.0000498100000000, 0.0000002100000000 ] - [ 0.0000293900000000, 0.0000004700000000, 0.0000002900000000 ] - [ -0.0117061100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002963200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000139400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000327800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000234800000000, 0.0002344500000000, -0.0000740600000000 ] - [ 0.0000698700000000, -0.0001107900000000, 0.0000316200000000 ] - [ 0.0000690700000000, -0.0001110200000000, -0.0000307600000000 ] - [ 0.0000231900000000, 0.0002345100000000, 0.0000746400000000 ] - [ -0.0011109400000000, -0.0000417000000000, -0.0000086000000000 ] - [ 0.0002576100000000, 0.0000121800000000, -0.0000000100000000 ] - [ -0.0000429800000000, 0.0000498100000000, -0.0000002100000000 ] - [ 0.0000293900000000, -0.0000004700000000, -0.0000002900000000 ] - [ 0.0000723400000000, 0.0002454600000000, 0.0000407100000000 ] - [ 0.0000724900000000, -0.0002446600000000, 0.0000402800000000 ] - [ 0.0000723400000000, -0.0002454600000000, -0.0000407100000000 ] - [ 0.0000724900000000, 0.0002446600000000, -0.0000402800000000 ] - [ -0.0003490000000000, -0.0000018100000000, -0.0002347400000000 ] - [ 0.0001140400000000, 0.0000000500000000, 0.0000596300000000 ] - [ -0.0003490000000000, 0.0000018100000000, 0.0002347400000000 ] - [ 0.0001140400000000, -0.0000000500000000, -0.0000596300000000 ] - [ 0.0010036200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009782700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000224400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000231500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011077200000000, 0.0001116900000000, 0.0001788500000000 ] - [ 0.0002983600000000, -0.0000096100000000, -0.0003428800000000 ] - [ -0.0011131500000000, 0.0001133700000000, -0.0006596000000000 ] - [ 0.0002979200000000, -0.0000102000000000, -0.0001353800000000 ] - [ -0.0011131500000000, -0.0001133700000000, 0.0006596000000000 ] - [ 0.0002979200000000, 0.0000102000000000, 0.0001353800000000 ] - [ -0.0011077200000000, -0.0001116900000000, -0.0001788500000000 ] - [ 0.0002983600000000, 0.0000096100000000, 0.0003428800000000 ] - [ -0.0000700700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000717600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000377300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000378500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009068100000000, 0.0009663800000000, 0.0006744500000000 ] - [ 0.0009033400000000, 0.0009699600000000, -0.0011506400000000 ] - [ 0.0000216200000000, 0.0000098200000000, -0.0002337100000000 ] - [ 0.0000219200000000, 0.0000100100000000, -0.0002455700000000 ] - [ 0.0009068100000000, -0.0009663800000000, -0.0006744500000000 ] - [ 0.0009033400000000, -0.0009699600000000, 0.0011506400000000 ] - [ 0.0000216200000000, -0.0000098200000000, 0.0002337100000000 ] - [ 0.0000219200000000, -0.0000100100000000, 0.0002455700000000 ] - [ -0.0003752000000000, 0.0000008800000000, 0.0002436300000000 ] - [ 0.0002019100000000, 0.0000001400000000, -0.0000030300000000 ] - [ -0.0003752000000000, -0.0000008800000000, -0.0002436300000000 ] - [ 0.0002019100000000, -0.0000001400000000, 0.0000030300000000 ] - [ 0.0014989600000000, 0.0015453200000000, -0.0008135000000000 ] - [ -0.0003353100000000, 0.0002773100000000, -0.0001858500000000 ] - [ -0.0000696900000000, 0.0000852100000000, 0.0000250500000000 ] - [ -0.0000566700000000, 0.0000397400000000, -0.0000208500000000 ] - [ -0.0001454900000000, -0.0000001900000000, -0.0002100100000000 ] - [ -0.0004386300000000, 0.0001737300000000, 0.0004742300000000 ] - [ -0.0001715100000000, 0.0001772500000000, -0.0000068900000000 ] - [ -0.0001634900000000, 0.0001473200000000, 0.0000373100000000 ] - [ -0.0002965200000000, -0.0001460200000000, -0.0000134700000000 ] - [ 0.0016383900000000, -0.0011509800000000, 0.0007715900000000 ] - [ -0.0001862500000000, -0.0000398500000000, -0.0000217200000000 ] - [ 0.0003133200000000, 0.0000029400000000, -0.0000436700000000 ] - [ -0.0001862500000000, 0.0000398500000000, 0.0000217200000000 ] - [ 0.0003133200000000, -0.0000029400000000, 0.0000436700000000 ] - [ -0.0002965200000000, 0.0001460200000000, 0.0000134700000000 ] - [ 0.0016383900000000, 0.0011509800000000, -0.0007715900000000 ] - [ -0.0001715100000000, -0.0001772500000000, 0.0000068900000000 ] - [ -0.0001634900000000, -0.0001473200000000, -0.0000373100000000 ] - [ -0.0001454900000000, 0.0000001900000000, 0.0002100100000000 ] - [ -0.0004386300000000, -0.0001737300000000, -0.0004742300000000 ] - [ -0.0000696900000000, -0.0000852100000000, -0.0000250500000000 ] - [ -0.0000566700000000, -0.0000397400000000, 0.0000208500000000 ] - [ 0.0014989600000000, -0.0015453200000000, 0.0008135000000000 ] - [ -0.0003353100000000, -0.0002773100000000, 0.0001858500000000 ] - [ -0.0001156800000000, 0.0001478400000000, 0.0004265700000000 ] - [ 0.0001770500000000, 0.0003218400000000, -0.0002541000000000 ] - [ 0.0001587900000000, 0.0001746300000000, -0.0000090000000000 ] - [ 0.0001508100000000, 0.0001448600000000, -0.0000529100000000 ] - [ 0.0004109800000000, -0.0001673600000000, -0.0003504600000000 ] - [ 0.0000123900000000, -0.0001502700000000, 0.0000926700000000 ] - [ 0.0003595300000000, -0.0000201000000000, 0.0002599700000000 ] - [ 0.0000455500000000, -0.0001692400000000, -0.0000088700000000 ] - [ -0.0003095800000000, -0.0001723900000000, 0.0001392400000000 ] - [ 0.0000884900000000, -0.0001556600000000, -0.0003038100000000 ] - [ -0.0002764200000000, -0.0001527100000000, 0.0000373700000000 ] - [ 0.0000373100000000, -0.0003024900000000, 0.0003074300000000 ] - [ 0.0001587900000000, -0.0001746300000000, 0.0000090000000000 ] - [ 0.0001508100000000, -0.0001448600000000, 0.0000529100000000 ] - [ -0.0001156800000000, -0.0001478400000000, -0.0004265700000000 ] - [ 0.0001770500000000, -0.0003218400000000, 0.0002541000000000 ] - [ 0.0017222100000000, 0.0010928500000000, 0.0008180400000000 ] - [ -0.0002140300000000, 0.0000624900000000, 0.0000150800000000 ] - [ 0.0003962100000000, -0.0000858600000000, -0.0000150500000000 ] - [ -0.0001033900000000, -0.0000431100000000, 0.0000069300000000 ] - [ 0.0003962100000000, 0.0000858600000000, 0.0000150500000000 ] - [ -0.0001033900000000, 0.0000431100000000, -0.0000069300000000 ] - [ 0.0017222100000000, -0.0010928500000000, -0.0008180400000000 ] - [ -0.0002140300000000, -0.0000624900000000, -0.0000150800000000 ] - [ -0.0002764200000000, 0.0001527100000000, -0.0000373700000000 ] - [ 0.0000373100000000, 0.0003024900000000, -0.0003074300000000 ] - [ -0.0003095800000000, 0.0001723900000000, -0.0001392400000000 ] - [ 0.0000884900000000, 0.0001556600000000, 0.0003038100000000 ] - [ 0.0000265900000000, -0.0000435000000000, -0.0000076700000000 ] - [ 0.0000134400000000, 0.0000027400000000, -0.0000535400000000 ] - [ -0.0002525000000000, 0.0001944200000000, 0.0001588000000000 ] - [ 0.0015156800000000, 0.0014280000000000, 0.0007349100000000 ] - [ -0.0002525000000000, -0.0001944200000000, -0.0001588000000000 ] - [ 0.0015156800000000, -0.0014280000000000, -0.0007349100000000 ] - [ 0.0000265900000000, 0.0000435000000000, 0.0000076700000000 ] - [ 0.0000134400000000, -0.0000027400000000, 0.0000535400000000 ] - [ 0.0003595300000000, 0.0000201000000000, -0.0002599700000000 ] - [ 0.0000455500000000, 0.0001692400000000, 0.0000088700000000 ] - [ 0.0004109800000000, 0.0001673600000000, 0.0003504600000000 ] - [ 0.0000123900000000, 0.0001502700000000, -0.0000926700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001104400000000, 0.0000551000000000, 0.0000738800000000 ] - [ -0.0000551000000000, 0.0001104400000000, 0.0000738800000000 ] - [ 0.0000551000000000, -0.0001104400000000, 0.0000738800000000 ] - [ -0.0001104400000000, -0.0000551000000000, 0.0000738800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044266200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000185200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000185200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000125400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0167585900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001122800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001122800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000510900000000 ] - [ -0.0000548600000000, -0.0001108100000000, 0.0000734900000000 ] - [ 0.0001108100000000, -0.0000548600000000, 0.0000734900000000 ] - [ -0.0001108100000000, 0.0000548600000000, 0.0000734900000000 ] - [ 0.0000548600000000, 0.0001108100000000, 0.0000734900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044899500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000192200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000192200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000128800000000 ] - [ 0.0000405400000000, -0.0000404500000000, -0.0002407600000000 ] - [ 0.0000404500000000, 0.0000405400000000, -0.0002407600000000 ] - [ -0.0000404500000000, -0.0000405400000000, -0.0002407600000000 ] - [ -0.0000405400000000, 0.0000404500000000, -0.0002407600000000 ] - [ -0.0003447300000000, -0.0000013600000000, -0.0005289200000000 ] - [ -0.0000259100000000, -0.0000001200000000, -0.0000683600000000 ] - [ 0.0003447300000000, 0.0000013600000000, -0.0005289200000000 ] - [ 0.0000259100000000, 0.0000001200000000, -0.0000683600000000 ] - [ -0.0000013600000000, 0.0003447300000000, -0.0005289200000000 ] - [ 0.0000013600000000, -0.0003447300000000, -0.0005289200000000 ] - [ -0.0000001200000000, 0.0000259100000000, -0.0000683600000000 ] - [ 0.0000001200000000, -0.0000259100000000, -0.0000683600000000 ] - [ -0.0006062700000000, 0.0006991400000000, 0.0005046900000000 ] - [ 0.0000106800000000, 0.0000747000000000, -0.0001354200000000 ] - [ 0.0006062700000000, -0.0006991400000000, 0.0005046900000000 ] - [ -0.0000106800000000, -0.0000747000000000, -0.0001354200000000 ] - [ -0.0006107700000000, -0.0006974400000000, 0.0009896300000000 ] - [ 0.0000106800000000, -0.0000747600000000, 0.0003489100000000 ] - [ 0.0006107700000000, 0.0006974400000000, 0.0009896300000000 ] - [ -0.0000106800000000, 0.0000747600000000, 0.0003489100000000 ] - [ 0.0000012300000000, -0.0001522900000000, 0.0007033600000000 ] - [ -0.0000012300000000, 0.0001522900000000, 0.0007033600000000 ] - [ -0.0000001200000000, 0.0000018700000000, 0.0001680600000000 ] - [ 0.0000001200000000, -0.0000018700000000, 0.0001680600000000 ] - [ 0.0006991400000000, 0.0006062700000000, 0.0005046900000000 ] - [ -0.0006991400000000, -0.0006062700000000, 0.0005046900000000 ] - [ 0.0000747000000000, -0.0000106800000000, -0.0001354200000000 ] - [ -0.0000747000000000, 0.0000106800000000, -0.0001354200000000 ] - [ -0.0006974400000000, 0.0006107700000000, 0.0009896300000000 ] - [ 0.0006974400000000, -0.0006107700000000, 0.0009896300000000 ] - [ -0.0000747600000000, -0.0000106800000000, 0.0003489100000000 ] - [ 0.0000747600000000, 0.0000106800000000, 0.0003489100000000 ] - [ 0.0001522900000000, 0.0000012300000000, 0.0007033600000000 ] - [ -0.0000018700000000, -0.0000001200000000, 0.0001680600000000 ] - [ -0.0001522900000000, -0.0000012300000000, 0.0007033600000000 ] - [ 0.0000018700000000, 0.0000001200000000, 0.0001680600000000 ] - [ -0.0007560800000000, -0.0010046700000000, 0.0007664500000000 ] - [ -0.0002486500000000, 0.0002178900000000, 0.0000804900000000 ] - [ 0.0000340900000000, -0.0000020200000000, -0.0000574000000000 ] - [ -0.0001013300000000, 0.0000482200000000, -0.0000111100000000 ] - [ -0.0003166600000000, 0.0001403800000000, -0.0002561300000000 ] - [ -0.0000370400000000, 0.0001547000000000, -0.0003810400000000 ] - [ -0.0001793200000000, 0.0001594500000000, -0.0000297000000000 ] - [ -0.0001539900000000, 0.0001735500000000, -0.0000218400000000 ] - [ 0.0000020200000000, 0.0000340900000000, -0.0000574000000000 ] - [ 0.0010046700000000, -0.0007560800000000, 0.0007664500000000 ] - [ -0.0000482200000000, -0.0001013300000000, -0.0000111100000000 ] - [ -0.0002178900000000, -0.0002486500000000, 0.0000804900000000 ] - [ -0.0000353400000000, -0.0000177600000000, 0.0000155600000000 ] - [ 0.0001347700000000, -0.0001663800000000, 0.0001066100000000 ] - [ -0.0000852600000000, 0.0001174000000000, -0.0000304700000000 ] - [ -0.0011017800000000, -0.0007043100000000, 0.0008116200000000 ] - [ -0.0001428600000000, -0.0001624200000000, -0.0000766600000000 ] - [ -0.0001679600000000, -0.0001482100000000, -0.0000687200000000 ] - [ -0.0000078400000000, -0.0001821700000000, -0.0003016400000000 ] - [ -0.0002861400000000, -0.0001669700000000, -0.0004303800000000 ] - [ -0.0001174000000000, -0.0000852600000000, -0.0000304700000000 ] - [ 0.0000177600000000, -0.0000353400000000, 0.0000155600000000 ] - [ 0.0007043100000000, -0.0011017800000000, 0.0008116200000000 ] - [ 0.0001663800000000, 0.0001347700000000, 0.0001066100000000 ] - [ 0.0002861400000000, 0.0001669700000000, -0.0004303800000000 ] - [ 0.0000078400000000, 0.0001821700000000, -0.0003016400000000 ] - [ 0.0001679600000000, 0.0001482100000000, -0.0000687200000000 ] - [ 0.0001428600000000, 0.0001624200000000, -0.0000766600000000 ] - [ 0.0001821700000000, -0.0000078400000000, -0.0003016400000000 ] - [ 0.0001624200000000, -0.0001428600000000, -0.0000766600000000 ] - [ 0.0001669700000000, -0.0002861400000000, -0.0004303800000000 ] - [ 0.0001482100000000, -0.0001679600000000, -0.0000687200000000 ] - [ -0.0001594500000000, -0.0001793200000000, -0.0000297000000000 ] - [ -0.0001403800000000, -0.0003166600000000, -0.0002561300000000 ] - [ -0.0001735500000000, -0.0001539900000000, -0.0000218400000000 ] - [ -0.0001547000000000, -0.0000370400000000, -0.0003810400000000 ] - [ 0.0001539900000000, -0.0001735500000000, -0.0000218400000000 ] - [ 0.0001793200000000, -0.0001594500000000, -0.0000297000000000 ] - [ 0.0000370400000000, -0.0001547000000000, -0.0003810400000000 ] - [ 0.0003166600000000, -0.0001403800000000, -0.0002561300000000 ] - [ 0.0011017800000000, 0.0007043100000000, 0.0008116200000000 ] - [ 0.0000852600000000, -0.0001174000000000, -0.0000304700000000 ] - [ -0.0001347700000000, 0.0001663800000000, 0.0001066100000000 ] - [ 0.0000353400000000, 0.0000177600000000, 0.0000155600000000 ] - [ 0.0002178900000000, 0.0002486500000000, 0.0000804900000000 ] - [ 0.0000482200000000, 0.0001013300000000, -0.0000111100000000 ] - [ -0.0010046700000000, 0.0007560800000000, 0.0007664500000000 ] - [ -0.0000020200000000, -0.0000340900000000, -0.0000574000000000 ] - [ -0.0001482100000000, 0.0001679600000000, -0.0000687200000000 ] - [ -0.0001669700000000, 0.0002861400000000, -0.0004303800000000 ] - [ -0.0001624200000000, 0.0001428600000000, -0.0000766600000000 ] - [ -0.0001821700000000, 0.0000078400000000, -0.0003016400000000 ] - [ 0.0001013300000000, -0.0000482200000000, -0.0000111100000000 ] - [ -0.0000340900000000, 0.0000020200000000, -0.0000574000000000 ] - [ 0.0002486500000000, -0.0002178900000000, 0.0000804900000000 ] - [ 0.0007560800000000, 0.0010046700000000, 0.0007664500000000 ] - [ -0.0001663800000000, -0.0001347700000000, 0.0001066100000000 ] - [ -0.0007043100000000, 0.0011017800000000, 0.0008116200000000 ] - [ -0.0000177600000000, 0.0000353400000000, 0.0000155600000000 ] - [ 0.0001174000000000, 0.0000852600000000, -0.0000304700000000 ] - [ 0.0001547000000000, 0.0000370400000000, -0.0003810400000000 ] - [ 0.0001735500000000, 0.0001539900000000, -0.0000218400000000 ] - [ 0.0001403800000000, 0.0003166600000000, -0.0002561300000000 ] - [ 0.0001594500000000, 0.0001793200000000, -0.0000297000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002711200000000, 0.0001756400000000, 0.0001559800000000 ] - [ 0.0002706000000000, 0.0001764100000000, -0.0001546200000000 ] - [ 0.0000145800000000, -0.0000190100000000, 0.0000034200000000 ] - [ 0.0000145600000000, -0.0000187600000000, -0.0000019400000000 ] - [ -0.0003876400000000, 0.0003140900000000, 0.0001623100000000 ] - [ 0.0001230200000000, -0.0000176700000000, 0.0000079200000000 ] - [ -0.0003882700000000, 0.0003147100000000, -0.0001643300000000 ] - [ 0.0001231200000000, -0.0000177800000000, -0.0000090100000000 ] - [ -0.0003484000000000, -0.0000019900000000, -0.0003446200000000 ] - [ 0.0001149000000000, 0.0000000600000000, -0.0000259100000000 ] - [ -0.0003484000000000, 0.0000019900000000, 0.0003446200000000 ] - [ 0.0001149000000000, -0.0000000600000000, 0.0000259100000000 ] - [ 0.0002711200000000, -0.0001756400000000, -0.0001559800000000 ] - [ 0.0002706000000000, -0.0001764100000000, 0.0001546200000000 ] - [ 0.0000145800000000, 0.0000190100000000, -0.0000034200000000 ] - [ 0.0000145600000000, 0.0000187600000000, 0.0000019400000000 ] - [ -0.0003882700000000, -0.0003147100000000, 0.0001643300000000 ] - [ 0.0001231200000000, 0.0000177800000000, 0.0000090100000000 ] - [ -0.0003876400000000, -0.0003140900000000, -0.0001623100000000 ] - [ 0.0001230200000000, 0.0000176700000000, -0.0000079200000000 ] - [ 0.0010045300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009798900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000240300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000238900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0096165800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001637000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001179000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001564300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000424900000000, -0.0000079300000000, -0.0000609600000000 ] - [ 0.0000426600000000, 0.0000084800000000, -0.0000605500000000 ] - [ 0.0000424900000000, 0.0000079300000000, 0.0000609600000000 ] - [ 0.0000426600000000, -0.0000084800000000, 0.0000605500000000 ] - [ -0.0045847400000000, 0.0037154200000000, -0.0002447600000000 ] - [ 0.0002464700000000, -0.0000085100000000, -0.0002420100000000 ] - [ -0.0002640200000000, -0.0000379300000000, -0.0002404200000000 ] - [ 0.0002078100000000, -0.0000541600000000, -0.0002424400000000 ] - [ -0.0045847400000000, -0.0037154200000000, 0.0002447600000000 ] - [ 0.0002464700000000, 0.0000085100000000, 0.0002420100000000 ] - [ -0.0002640200000000, 0.0000379300000000, 0.0002404200000000 ] - [ 0.0002078100000000, 0.0000541600000000, 0.0002424400000000 ] - [ 0.0002600500000000, -0.0003081100000000, 0.0001593700000000 ] - [ 0.0002611900000000, 0.0003083700000000, 0.0001579600000000 ] - [ 0.0002600500000000, 0.0003081100000000, -0.0001593700000000 ] - [ 0.0002611900000000, -0.0003083700000000, -0.0001579600000000 ] - [ 0.0006569000000000, -0.0005877800000000, -0.0002374400000000 ] - [ 0.0002187000000000, 0.0001346500000000, -0.0002045400000000 ] - [ 0.0002207900000000, 0.0001373200000000, -0.0002789000000000 ] - [ 0.0006563200000000, -0.0005893200000000, -0.0002486100000000 ] - [ 0.0002207900000000, -0.0001373200000000, 0.0002789000000000 ] - [ 0.0006563200000000, 0.0005893200000000, 0.0002486100000000 ] - [ 0.0006569000000000, 0.0005877800000000, 0.0002374400000000 ] - [ 0.0002187000000000, -0.0001346500000000, 0.0002045400000000 ] - [ -0.0004219400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001698400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002266400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001531700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002956400000000, 0.0003716600000000, 0.0002672800000000 ] - [ -0.0002500900000000, -0.0000519200000000, 0.0000261500000000 ] - [ -0.0001523900000000, -0.0002550200000000, -0.0000951400000000 ] - [ -0.0001030900000000, 0.0000700000000000, 0.0000084300000000 ] - [ -0.0002097100000000, 0.0002830400000000, 0.0003622200000000 ] - [ -0.0002535500000000, 0.0000460000000000, -0.0002094700000000 ] - [ -0.0002045300000000, 0.0000533300000000, 0.0002142700000000 ] - [ -0.0003135400000000, 0.0003056400000000, 0.0001112900000000 ] - [ -0.0002450000000000, -0.0000853600000000, -0.0000782800000000 ] - [ 0.0038713500000000, 0.0034290800000000, 0.0016474800000000 ] - [ -0.0001921300000000, -0.0001023400000000, -0.0000651000000000 ] - [ 0.0001462100000000, -0.0000226700000000, 0.0000347000000000 ] - [ -0.0002450000000000, 0.0000853600000000, 0.0000782800000000 ] - [ 0.0038713500000000, -0.0034290800000000, -0.0016474800000000 ] - [ -0.0001921300000000, 0.0001023400000000, 0.0000651000000000 ] - [ 0.0001462100000000, 0.0000226700000000, -0.0000347000000000 ] - [ -0.0002097100000000, -0.0002830400000000, -0.0003622200000000 ] - [ -0.0002535500000000, -0.0000460000000000, 0.0002094700000000 ] - [ -0.0002045300000000, -0.0000533300000000, -0.0002142700000000 ] - [ -0.0003135400000000, -0.0003056400000000, -0.0001112900000000 ] - [ -0.0002956400000000, -0.0003716600000000, -0.0002672800000000 ] - [ -0.0002500900000000, 0.0000519200000000, -0.0000261500000000 ] - [ -0.0001523900000000, 0.0002550200000000, 0.0000951400000000 ] - [ -0.0001030900000000, -0.0000700000000000, -0.0000084300000000 ] - [ 0.0000687100000000, 0.0002760800000000, -0.0002576500000000 ] - [ 0.0001114600000000, 0.0000392800000000, 0.0003140200000000 ] - [ 0.0000076400000000, 0.0000160700000000, 0.0000642700000000 ] - [ 0.0001173200000000, 0.0002702200000000, 0.0001654200000000 ] - [ 0.0004950900000000, 0.0002245700000000, 0.0003342400000000 ] - [ 0.0000448300000000, -0.0001454500000000, 0.0000125700000000 ] - [ 0.0002752600000000, -0.0001898200000000, -0.0000623700000000 ] - [ 0.0000658600000000, -0.0001651900000000, 0.0000078400000000 ] - [ -0.0002771400000000, -0.0001763300000000, 0.0000602800000000 ] - [ 0.0001736400000000, -0.0005461300000000, 0.0003820100000000 ] - [ -0.0002559700000000, -0.0001564400000000, 0.0000550300000000 ] - [ -0.0000464400000000, -0.0001318600000000, -0.0000152800000000 ] - [ 0.0000687100000000, -0.0002760800000000, 0.0002576500000000 ] - [ 0.0001114600000000, -0.0000392800000000, -0.0003140200000000 ] - [ 0.0000076400000000, -0.0000160700000000, -0.0000642700000000 ] - [ 0.0001173200000000, -0.0002702200000000, -0.0001654200000000 ] - [ 0.0040099300000000, -0.0036253900000000, 0.0018161000000000 ] - [ -0.0001618400000000, 0.0000026800000000, -0.0000502600000000 ] - [ 0.0002296300000000, -0.0000607100000000, 0.0000628700000000 ] - [ -0.0001087000000000, 0.0000192600000000, -0.0000365900000000 ] - [ 0.0040099300000000, 0.0036253900000000, -0.0018161000000000 ] - [ -0.0001618400000000, -0.0000026800000000, 0.0000502600000000 ] - [ 0.0002296300000000, 0.0000607100000000, -0.0000628700000000 ] - [ -0.0001087000000000, -0.0000192600000000, 0.0000365900000000 ] - [ -0.0002771400000000, 0.0001763300000000, -0.0000602800000000 ] - [ 0.0001736400000000, 0.0005461300000000, -0.0003820100000000 ] - [ -0.0002559700000000, 0.0001564400000000, -0.0000550300000000 ] - [ -0.0000464400000000, 0.0001318600000000, 0.0000152800000000 ] - [ -0.0001668300000000, -0.0001349900000000, -0.0000538700000000 ] - [ -0.0002104100000000, 0.0002837200000000, -0.0002905500000000 ] - [ -0.0000196400000000, -0.0000138700000000, -0.0000356500000000 ] - [ -0.0000687300000000, -0.0003376400000000, 0.0000672200000000 ] - [ -0.0001668300000000, 0.0001349900000000, 0.0000538700000000 ] - [ -0.0002104100000000, -0.0002837200000000, 0.0002905500000000 ] - [ -0.0000196400000000, 0.0000138700000000, 0.0000356500000000 ] - [ -0.0000687300000000, 0.0003376400000000, -0.0000672200000000 ] - [ 0.0004950900000000, -0.0002245700000000, -0.0003342400000000 ] - [ 0.0000448300000000, 0.0001454500000000, -0.0000125700000000 ] - [ 0.0002752600000000, 0.0001898200000000, 0.0000623700000000 ] - [ 0.0000658600000000, 0.0001651900000000, -0.0000078400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003528500000000, 0.0002166300000000, 0.0001731600000000 ] - [ -0.0003528500000000, -0.0002166300000000, 0.0001731600000000 ] - [ -0.0000113700000000, -0.0000697900000000, 0.0000183800000000 ] - [ 0.0000113700000000, 0.0000697900000000, 0.0000183800000000 ] - [ -0.0002185200000000, 0.0003540900000000, 0.0001715200000000 ] - [ 0.0000700200000000, -0.0000114100000000, 0.0000163000000000 ] - [ 0.0002185200000000, -0.0003540900000000, 0.0001715200000000 ] - [ -0.0000700200000000, 0.0000114100000000, 0.0000163000000000 ] - [ -0.0002349400000000, -0.0000009100000000, -0.0005300100000000 ] - [ 0.0000596000000000, 0.0000000400000000, -0.0000695100000000 ] - [ 0.0002349400000000, 0.0000009100000000, -0.0005300100000000 ] - [ -0.0000596000000000, -0.0000000400000000, -0.0000695100000000 ] - [ -0.0003540900000000, 0.0002185200000000, 0.0001715200000000 ] - [ 0.0003540900000000, -0.0002185200000000, 0.0001715200000000 ] - [ 0.0000114100000000, -0.0000700200000000, 0.0000163000000000 ] - [ -0.0000114100000000, 0.0000700200000000, 0.0000163000000000 ] - [ -0.0002166300000000, -0.0003528500000000, 0.0001731600000000 ] - [ 0.0000697900000000, 0.0000113700000000, 0.0000183800000000 ] - [ 0.0002166300000000, 0.0003528500000000, 0.0001731600000000 ] - [ -0.0000697900000000, -0.0000113700000000, 0.0000183800000000 ] - [ 0.0000009100000000, 0.0002349400000000, -0.0005300100000000 ] - [ -0.0000009100000000, -0.0002349400000000, -0.0005300100000000 ] - [ -0.0000000400000000, -0.0000596000000000, -0.0000695100000000 ] - [ 0.0000000400000000, 0.0000596000000000, -0.0000695100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0385888200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000023200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000023200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001043100000000 ] - [ -0.0000607400000000, 0.0000607400000000, -0.0001153100000000 ] - [ -0.0000608700000000, -0.0000608700000000, -0.0001159700000000 ] - [ 0.0000608700000000, 0.0000608700000000, -0.0001159700000000 ] - [ 0.0000607400000000, -0.0000607400000000, -0.0001153100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0094934400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002579800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002579800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001284800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0097987400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002252100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002252100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003526600000000 ] - [ 0.0001818100000000, -0.0001818100000000, 0.0003573600000000 ] - [ 0.0001815100000000, 0.0001815100000000, 0.0003605500000000 ] - [ -0.0001815100000000, -0.0001815100000000, 0.0003605500000000 ] - [ -0.0001818100000000, 0.0001818100000000, 0.0003573600000000 ] - [ 0.0004846500000000, -0.0004846500000000, -0.0002536800000000 ] - [ -0.0001700400000000, -0.0001700400000000, 0.0001410000000000 ] - [ 0.0001700400000000, 0.0001700400000000, 0.0001410000000000 ] - [ -0.0004846500000000, 0.0004846500000000, -0.0002536800000000 ] - [ -0.0001684600000000, 0.0001684600000000, 0.0006232100000000 ] - [ 0.0004847500000000, 0.0004847500000000, 0.0002310700000000 ] - [ -0.0004847500000000, -0.0004847500000000, 0.0002310700000000 ] - [ 0.0001684600000000, -0.0001684600000000, 0.0006232100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012657600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001701100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001701100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000835100000000 ] - [ 0.0002020200000000, -0.0002020200000000, -0.0001815600000000 ] - [ -0.0002452300000000, -0.0000640200000000, 0.0000576000000000 ] - [ 0.0000640200000000, 0.0002452300000000, 0.0000576000000000 ] - [ -0.0000771600000000, 0.0000771600000000, -0.0000466500000000 ] - [ -0.0002694900000000, 0.0002694900000000, 0.0002455300000000 ] - [ -0.0002307800000000, 0.0001458800000000, -0.0001770000000000 ] - [ -0.0001458800000000, 0.0002307800000000, -0.0001770000000000 ] - [ -0.0000441800000000, 0.0000441800000000, -0.0000597000000000 ] - [ -0.0000663500000000, -0.0000835200000000, -0.0000584700000000 ] - [ 0.0070273600000000, 0.0070273600000000, 0.0050408400000000 ] - [ -0.0000115300000000, -0.0000115300000000, 0.0000296500000000 ] - [ -0.0000835200000000, -0.0000663500000000, -0.0000584700000000 ] - [ -0.0000176400000000, 0.0000003500000000, -0.0000296600000000 ] - [ -0.0074188000000000, 0.0074188000000000, 0.0052652200000000 ] - [ -0.0000723700000000, 0.0000723700000000, 0.0000583000000000 ] - [ -0.0000003500000000, 0.0000176400000000, -0.0000296600000000 ] - [ -0.0000534200000000, -0.0000534200000000, 0.0001937600000000 ] - [ -0.0000903800000000, -0.0001767700000000, -0.0002241800000000 ] - [ -0.0001767700000000, -0.0000903800000000, -0.0002241800000000 ] - [ -0.0002789100000000, -0.0002789100000000, -0.0001077800000000 ] - [ -0.0002837900000000, -0.0002837900000000, -0.0001508600000000 ] - [ 0.0001607100000000, -0.0001474500000000, 0.0000863700000000 ] - [ -0.0001474500000000, 0.0001607100000000, 0.0000863700000000 ] - [ -0.0000066900000000, -0.0000066900000000, -0.0000182600000000 ] - [ 0.0000903800000000, 0.0001767700000000, -0.0002241800000000 ] - [ 0.0000534200000000, 0.0000534200000000, 0.0001937600000000 ] - [ 0.0002789100000000, 0.0002789100000000, -0.0001077800000000 ] - [ 0.0001767700000000, 0.0000903800000000, -0.0002241800000000 ] - [ -0.0001715700000000, 0.0001715700000000, -0.0007125800000000 ] - [ 0.0001321000000000, -0.0001579100000000, -0.0000497600000000 ] - [ 0.0001579100000000, -0.0001321000000000, -0.0000497600000000 ] - [ 0.0001692900000000, -0.0001692900000000, -0.0000752100000000 ] - [ -0.0001906100000000, -0.0001648000000000, -0.0000022600000000 ] - [ -0.0004983500000000, -0.0004983500000000, -0.0006722200000000 ] - [ -0.0001532800000000, -0.0001532800000000, -0.0000275800000000 ] - [ -0.0001648000000000, -0.0001906100000000, -0.0000022600000000 ] - [ 0.0002307800000000, -0.0001458800000000, -0.0001770000000000 ] - [ 0.0002694900000000, -0.0002694900000000, 0.0002455300000000 ] - [ 0.0000441800000000, -0.0000441800000000, -0.0000597000000000 ] - [ 0.0001458800000000, -0.0002307800000000, -0.0001770000000000 ] - [ 0.0074188000000000, -0.0074188000000000, 0.0052652200000000 ] - [ 0.0000176400000000, -0.0000003500000000, -0.0000296600000000 ] - [ 0.0000003500000000, -0.0000176400000000, -0.0000296600000000 ] - [ 0.0000723700000000, -0.0000723700000000, 0.0000583000000000 ] - [ -0.0070273600000000, -0.0070273600000000, 0.0050408400000000 ] - [ 0.0000663500000000, 0.0000835200000000, -0.0000584700000000 ] - [ 0.0000835200000000, 0.0000663500000000, -0.0000584700000000 ] - [ 0.0000115300000000, 0.0000115300000000, 0.0000296500000000 ] - [ -0.0001321000000000, 0.0001579100000000, -0.0000497600000000 ] - [ 0.0001715700000000, -0.0001715700000000, -0.0007125800000000 ] - [ -0.0001692900000000, 0.0001692900000000, -0.0000752100000000 ] - [ -0.0001579100000000, 0.0001321000000000, -0.0000497600000000 ] - [ 0.0002452300000000, 0.0000640200000000, 0.0000576000000000 ] - [ -0.0002020200000000, 0.0002020200000000, -0.0001815600000000 ] - [ 0.0000771600000000, -0.0000771600000000, -0.0000466500000000 ] - [ -0.0000640200000000, -0.0002452300000000, 0.0000576000000000 ] - [ -0.0001607100000000, 0.0001474500000000, 0.0000863700000000 ] - [ 0.0002837900000000, 0.0002837900000000, -0.0001508600000000 ] - [ 0.0000066900000000, 0.0000066900000000, -0.0000182600000000 ] - [ 0.0001474500000000, -0.0001607100000000, 0.0000863700000000 ] - [ 0.0004983500000000, 0.0004983500000000, -0.0006722200000000 ] - [ 0.0001906100000000, 0.0001648000000000, -0.0000022600000000 ] - [ 0.0001648000000000, 0.0001906100000000, -0.0000022600000000 ] - [ 0.0001532800000000, 0.0001532800000000, -0.0000275800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0038701300000000, 0.0000426300000000, 0.0005065900000000 ] - [ 0.0038168800000000, 0.0000416900000000, -0.0004951500000000 ] - [ -0.0000037900000000, 0.0000023700000000, 0.0000241300000000 ] - [ -0.0000030100000000, 0.0000017100000000, -0.0000235400000000 ] - [ -0.0003478700000000, 0.0000282300000000, -0.0002022500000000 ] - [ 0.0002520000000000, -0.0000256800000000, 0.0000221100000000 ] - [ -0.0003482300000000, 0.0000274400000000, 0.0002013500000000 ] - [ 0.0002521500000000, -0.0000257100000000, -0.0000221800000000 ] - [ -0.0011077000000000, -0.0009696200000000, -0.0006104600000000 ] - [ 0.0002983300000000, -0.0000096400000000, 0.0000103100000000 ] - [ -0.0011117100000000, -0.0009669800000000, 0.0006065100000000 ] - [ 0.0002991700000000, -0.0000101400000000, -0.0000109800000000 ] - [ -0.0000653600000000, -0.0000268500000000, -0.0000017300000000 ] - [ -0.0000647200000000, -0.0000266500000000, 0.0000006100000000 ] - [ 0.0000377700000000, -0.0000130300000000, 0.0000119500000000 ] - [ 0.0000377200000000, -0.0000132000000000, -0.0000120600000000 ] - [ -0.0014689300000000, -0.0000683400000000, 0.0012248500000000 ] - [ 0.0003280000000000, 0.0000163300000000, -0.0000323000000000 ] - [ -0.0014681500000000, -0.0000811200000000, -0.0012224700000000 ] - [ 0.0003285800000000, 0.0000156900000000, 0.0000330200000000 ] - [ 0.0009066700000000, 0.0001101300000000, -0.0006996200000000 ] - [ 0.0009048700000000, 0.0001152600000000, 0.0006965600000000 ] - [ 0.0000223400000000, -0.0000096800000000, -0.0000749900000000 ] - [ 0.0000228700000000, -0.0000104500000000, 0.0000745100000000 ] - [ -0.0045855800000000, 0.0037154400000000, 0.0000115600000000 ] - [ 0.0002464500000000, -0.0000378300000000, -0.0000000300000000 ] - [ -0.0002641600000000, -0.0000083600000000, -0.0000002800000000 ] - [ 0.0002074400000000, -0.0000539700000000, -0.0000002300000000 ] - [ 0.0002194900000000, -0.0001358500000000, -0.0001693900000000 ] - [ 0.0006527200000000, 0.0005856100000000, 0.0004823500000000 ] - [ 0.0006604500000000, 0.0005916700000000, -0.0004875800000000 ] - [ 0.0002203000000000, -0.0001362400000000, 0.0001691400000000 ] - [ -0.1043331200000000, 0.0363767400000000, 0.0000389100000000 ] - [ 0.0008061600000000, -0.0001020100000000, -0.0002395400000000 ] - [ -0.0006205200000000, -0.0001019300000000, -0.0002373200000000 ] - [ 0.0007289900000000, 0.0001400200000000, -0.0002376600000000 ] - [ -0.0000603900000000, -0.0000002000000000, 0.0002349600000000 ] - [ 0.0004996100000000, 0.0000540800000000, 0.0002389400000000 ] - [ -0.0006967200000000, -0.0000538400000000, 0.0002399800000000 ] - [ 0.0004582900000000, 0.0000001200000000, 0.0002388700000000 ] - [ 0.0005837800000000, -0.0003920500000000, 0.0007683500000000 ] - [ 0.0007008100000000, 0.0004157700000000, -0.0004280200000000 ] - [ 0.0006919400000000, 0.0004064400000000, 0.0004292800000000 ] - [ 0.0005800100000000, -0.0003910000000000, -0.0007609700000000 ] - [ 0.0012697400000000, -0.0005716100000000, -0.0003856200000000 ] - [ 0.0012656700000000, 0.0005695500000000, -0.0013445300000000 ] - [ 0.0012759500000000, 0.0005759000000000, 0.0008842300000000 ] - [ 0.0012719400000000, -0.0005739900000000, -0.0001077800000000 ] - [ 0.0003787900000000, -0.0004258500000000, 0.0003606800000000 ] - [ 0.0002727000000000, 0.0004642400000000, -0.0001145300000000 ] - [ 0.0002679800000000, 0.0004588300000000, 0.0005891300000000 ] - [ 0.0003810500000000, -0.0004281300000000, 0.0001238700000000 ] - [ -0.0110622200000000, -0.0098905800000000, -0.0000345000000000 ] - [ 0.0004446300000000, 0.0001638600000000, 0.0000009100000000 ] - [ -0.0004804600000000, 0.0000428000000000, 0.0000007200000000 ] - [ 0.0004352500000000, 0.0000534800000000, 0.0000004000000000 ] - [ -0.0003627600000000, 0.0003575700000000, 0.0000829500000000 ] - [ -0.0003415200000000, 0.0000262400000000, -0.0001137900000000 ] - [ 0.0001257300000000, -0.0002671800000000, 0.0000882300000000 ] - [ -0.0001931000000000, 0.0001622400000000, -0.0000435700000000 ] - [ -0.0003428600000000, 0.0001676400000000, 0.0003777600000000 ] - [ -0.0003231100000000, -0.0000190200000000, 0.0003073900000000 ] - [ -0.0004861000000000, -0.0002742900000000, -0.0002909300000000 ] - [ -0.0005829800000000, 0.0004534100000000, 0.0002578800000000 ] - [ -0.0004265300000000, -0.0001579700000000, -0.0000880900000000 ] - [ 0.0008383600000000, -0.0003523600000000, -0.0000490700000000 ] - [ -0.0003222300000000, -0.0001175700000000, -0.0000726500000000 ] - [ 0.0003188800000000, 0.0001448100000000, 0.0000515200000000 ] - [ -0.0006094800000000, 0.0001103000000000, 0.0000526800000000 ] - [ 0.0343875800000000, -0.0287854300000000, 0.0253031400000000 ] - [ -0.0004882800000000, 0.0000843000000000, 0.0001059300000000 ] - [ 0.0004217400000000, 0.0000410100000000, -0.0000337500000000 ] - [ -0.0004327200000000, -0.0006049500000000, -0.0002023000000000 ] - [ -0.0004768100000000, -0.0000622400000000, -0.0000004000000000 ] - [ -0.0002632900000000, 0.0001763600000000, -0.0001088200000000 ] - [ -0.0003042600000000, -0.0002997700000000, -0.0000507700000000 ] - [ -0.0013541800000000, -0.0015716000000000, -0.0000745200000000 ] - [ -0.0003382500000000, 0.0000838800000000, -0.0000474200000000 ] - [ -0.0004932900000000, 0.0007783300000000, -0.0000692500000000 ] - [ -0.0007989800000000, -0.0006418400000000, 0.0003037000000000 ] - [ -0.0001540400000000, 0.0002589000000000, -0.0000480900000000 ] - [ -0.0001148500000000, -0.0002869800000000, 0.0001569300000000 ] - [ 0.0000177000000000, 0.0000224600000000, 0.0000040900000000 ] - [ 0.0000578400000000, 0.0004993900000000, 0.0000602100000000 ] - [ 0.0015510300000000, 0.0008125500000000, 0.0002026100000000 ] - [ -0.0000782500000000, -0.0001580300000000, 0.0000865900000000 ] - [ 0.0004195200000000, -0.0001832100000000, -0.0001276200000000 ] - [ -0.0000673900000000, -0.0001742600000000, 0.0000637000000000 ] - [ -0.0005860600000000, -0.0002025100000000, 0.0000821900000000 ] - [ 0.0207745300000000, 0.0150164300000000, -0.0141880400000000 ] - [ -0.0004409900000000, -0.0001914400000000, 0.0001555800000000 ] - [ 0.0001192700000000, -0.0001499500000000, -0.0000847300000000 ] - [ -0.0000002200000000, -0.0003382600000000, -0.0002660600000000 ] - [ -0.0000158300000000, -0.0001580400000000, -0.0003353400000000 ] - [ -0.0002624600000000, 0.0001321900000000, -0.0002108000000000 ] - [ -0.0001671500000000, -0.0005961100000000, 0.0003327500000000 ] - [ 0.0348879600000000, -0.0296378900000000, -0.0259925800000000 ] - [ -0.0005255500000000, 0.0000279200000000, -0.0000252800000000 ] - [ 0.0005050700000000, -0.0000426200000000, 0.0000595700000000 ] - [ -0.0004057500000000, 0.0000019000000000, -0.0000784900000000 ] - [ 0.0009205300000000, -0.0002695500000000, 0.0000296700000000 ] - [ -0.0003438600000000, -0.0000754200000000, 0.0000609300000000 ] - [ 0.0004018200000000, 0.0002276300000000, -0.0000784000000000 ] - [ -0.0002398400000000, -0.0000349400000000, 0.0000463600000000 ] - [ -0.0003992500000000, 0.0001628100000000, -0.0001339700000000 ] - [ 0.0012265000000000, 0.0011396700000000, -0.0002384500000000 ] - [ -0.0003883100000000, 0.0001464900000000, -0.0001106900000000 ] - [ 0.0000985000000000, 0.0001375600000000, 0.0000802300000000 ] - [ -0.0002568600000000, -0.0000565600000000, 0.0000908400000000 ] - [ -0.0002798500000000, 0.0002752500000000, -0.0001075400000000 ] - [ -0.0001093400000000, 0.0000782600000000, 0.0000159400000000 ] - [ 0.0002087300000000, -0.0003515500000000, -0.0001095400000000 ] - [ -0.0002530300000000, 0.0001678900000000, 0.0000766600000000 ] - [ -0.0012469500000000, -0.0014575200000000, 0.0000989000000000 ] - [ -0.0007227500000000, -0.0005644300000000, -0.0002809500000000 ] - [ -0.0004105600000000, 0.0008635800000000, 0.0000980000000000 ] - [ 0.0212676600000000, 0.0156531000000000, 0.0146736100000000 ] - [ -0.0002642100000000, 0.0001183000000000, -0.0000363900000000 ] - [ 0.0004400400000000, 0.0001704300000000, 0.0001310500000000 ] - [ -0.0001199100000000, 0.0001292300000000, -0.0001083900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007291100000000, -0.0010895900000000, -0.0018807400000000 ] - [ -0.0007291100000000, 0.0010895900000000, -0.0018807400000000 ] - [ 0.0000110000000000, 0.0001339200000000, -0.0001561000000000 ] - [ -0.0000110000000000, -0.0001339200000000, -0.0001561000000000 ] - [ -0.0000409700000000, -0.0002352400000000, 0.0003751600000000 ] - [ -0.0000913400000000, 0.0000169400000000, 0.0000284800000000 ] - [ 0.0000409700000000, 0.0002352400000000, 0.0003751600000000 ] - [ 0.0000913400000000, -0.0000169400000000, 0.0000284800000000 ] - [ 0.0004206700000000, 0.0009102000000000, 0.0007476700000000 ] - [ -0.0001038800000000, 0.0000071600000000, 0.0001074600000000 ] - [ -0.0004206700000000, -0.0009102000000000, 0.0007476700000000 ] - [ 0.0001038800000000, -0.0000071600000000, 0.0001074600000000 ] - [ 0.0002352400000000, 0.0000409700000000, 0.0003751600000000 ] - [ -0.0002352400000000, -0.0000409700000000, 0.0003751600000000 ] - [ -0.0000169400000000, 0.0000913400000000, 0.0000284800000000 ] - [ 0.0000169400000000, -0.0000913400000000, 0.0000284800000000 ] - [ 0.0010895900000000, -0.0007291100000000, -0.0018807400000000 ] - [ -0.0001339200000000, -0.0000110000000000, -0.0001561000000000 ] - [ -0.0010895900000000, 0.0007291100000000, -0.0018807400000000 ] - [ 0.0001339200000000, 0.0000110000000000, -0.0001561000000000 ] - [ -0.0009102000000000, -0.0004206700000000, 0.0007476700000000 ] - [ 0.0009102000000000, 0.0004206700000000, 0.0007476700000000 ] - [ -0.0000071600000000, 0.0001038800000000, 0.0001074600000000 ] - [ 0.0000071600000000, -0.0001038800000000, 0.0001074600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0095695600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000146400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000146400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001133700000000 ] - [ 0.0000377200000000, -0.0000377200000000, 0.0003848000000000 ] - [ 0.0000051300000000, 0.0000051300000000, -0.0000097500000000 ] - [ -0.0000051300000000, -0.0000051300000000, -0.0000097500000000 ] - [ -0.0000377200000000, 0.0000377200000000, 0.0003848000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1278646700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005593100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005593100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006906700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051172900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005026600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005026600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002389200000000 ] - [ 0.0001254600000000, -0.0001254600000000, 0.0004783300000000 ] - [ -0.0010862800000000, -0.0010862800000000, 0.0003912500000000 ] - [ 0.0010862800000000, 0.0010862800000000, 0.0003912500000000 ] - [ -0.0001254600000000, 0.0001254600000000, 0.0004783300000000 ] - [ -0.0011143100000000, 0.0011143100000000, -0.0021589200000000 ] - [ -0.0001404600000000, -0.0001404600000000, -0.0021519500000000 ] - [ 0.0001404600000000, 0.0001404600000000, -0.0021519500000000 ] - [ 0.0011143100000000, -0.0011143100000000, -0.0021589200000000 ] - [ 0.0001183600000000, -0.0001183600000000, 0.0002334600000000 ] - [ -0.0003493400000000, -0.0003493400000000, 0.0011560500000000 ] - [ 0.0003493400000000, 0.0003493400000000, 0.0011560500000000 ] - [ -0.0001183600000000, 0.0001183600000000, 0.0002334600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0241583000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000394700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000394700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000284100000000 ] - [ -0.0005945700000000, 0.0005945700000000, -0.0008683900000000 ] - [ 0.0001882300000000, -0.0000183200000000, -0.0002133000000000 ] - [ 0.0000183200000000, -0.0001882300000000, -0.0002133000000000 ] - [ -0.0000255600000000, 0.0000255600000000, -0.0000116000000000 ] - [ -0.0005736500000000, 0.0005736500000000, -0.0005224200000000 ] - [ 0.0002759100000000, 0.0006727500000000, 0.0003163700000000 ] - [ -0.0006727500000000, -0.0002759100000000, 0.0003163700000000 ] - [ -0.0000137800000000, 0.0000137800000000, 0.0002857000000000 ] - [ 0.0000639200000000, 0.0000234600000000, -0.0000364700000000 ] - [ -0.0001109200000000, -0.0001109200000000, -0.0023330800000000 ] - [ -0.0000962300000000, -0.0000962300000000, -0.0000941000000000 ] - [ 0.0000234600000000, 0.0000639200000000, -0.0000364700000000 ] - [ -0.0000727700000000, 0.0000412400000000, 0.0001802800000000 ] - [ 0.0279741100000000, -0.0279741100000000, 0.0284866200000000 ] - [ 0.0000026600000000, -0.0000026600000000, 0.0000439400000000 ] - [ -0.0000412400000000, 0.0000727700000000, 0.0001802800000000 ] - [ -0.0007319200000000, -0.0007319200000000, 0.0000359900000000 ] - [ -0.0003173300000000, -0.0002351200000000, 0.0001665500000000 ] - [ -0.0002351200000000, -0.0003173300000000, 0.0001665500000000 ] - [ -0.0000532300000000, -0.0000532300000000, -0.0000901000000000 ] - [ 0.0000305300000000, 0.0000305300000000, 0.0021069200000000 ] - [ -0.0008708300000000, 0.0003909800000000, 0.0001983100000000 ] - [ 0.0003909800000000, -0.0008708300000000, 0.0001983100000000 ] - [ -0.0003004800000000, -0.0003004800000000, 0.0002313200000000 ] - [ 0.0003173300000000, 0.0002351200000000, 0.0001665500000000 ] - [ 0.0007319200000000, 0.0007319200000000, 0.0000359900000000 ] - [ 0.0000532300000000, 0.0000532300000000, -0.0000901000000000 ] - [ 0.0002351200000000, 0.0003173300000000, 0.0001665500000000 ] - [ 0.0006795700000000, -0.0006795700000000, -0.0024758500000000 ] - [ 0.0002278600000000, -0.0001991600000000, -0.0000902100000000 ] - [ 0.0001991600000000, -0.0002278600000000, -0.0000902100000000 ] - [ 0.0001549600000000, -0.0001549600000000, 0.0000019600000000 ] - [ -0.0002096300000000, -0.0001812000000000, 0.0000668300000000 ] - [ -0.0167292300000000, -0.0167292300000000, 0.0219093700000000 ] - [ -0.0001881500000000, -0.0001881500000000, 0.0001254100000000 ] - [ -0.0001812000000000, -0.0002096300000000, 0.0000668300000000 ] - [ -0.0002759100000000, -0.0006727500000000, 0.0003163700000000 ] - [ 0.0005736500000000, -0.0005736500000000, -0.0005224200000000 ] - [ 0.0000137800000000, -0.0000137800000000, 0.0002857000000000 ] - [ 0.0006727500000000, 0.0002759100000000, 0.0003163700000000 ] - [ -0.0279741100000000, 0.0279741100000000, 0.0284866200000000 ] - [ 0.0000727700000000, -0.0000412400000000, 0.0001802800000000 ] - [ 0.0000412400000000, -0.0000727700000000, 0.0001802800000000 ] - [ -0.0000026600000000, 0.0000026600000000, 0.0000439400000000 ] - [ 0.0001109200000000, 0.0001109200000000, -0.0023330800000000 ] - [ -0.0000639200000000, -0.0000234600000000, -0.0000364700000000 ] - [ -0.0000234600000000, -0.0000639200000000, -0.0000364700000000 ] - [ 0.0000962300000000, 0.0000962300000000, -0.0000941000000000 ] - [ -0.0002278600000000, 0.0001991600000000, -0.0000902100000000 ] - [ -0.0006795700000000, 0.0006795700000000, -0.0024758500000000 ] - [ -0.0001549600000000, 0.0001549600000000, 0.0000019600000000 ] - [ -0.0001991600000000, 0.0002278600000000, -0.0000902100000000 ] - [ -0.0001882300000000, 0.0000183200000000, -0.0002133000000000 ] - [ 0.0005945700000000, -0.0005945700000000, -0.0008683900000000 ] - [ 0.0000255600000000, -0.0000255600000000, -0.0000116000000000 ] - [ -0.0000183200000000, 0.0001882300000000, -0.0002133000000000 ] - [ 0.0008708300000000, -0.0003909800000000, 0.0001983100000000 ] - [ -0.0000305300000000, -0.0000305300000000, 0.0021069200000000 ] - [ 0.0003004800000000, 0.0003004800000000, 0.0002313200000000 ] - [ -0.0003909800000000, 0.0008708300000000, 0.0001983100000000 ] - [ 0.0167292300000000, 0.0167292300000000, 0.0219093700000000 ] - [ 0.0002096300000000, 0.0001812000000000, 0.0000668300000000 ] - [ 0.0001812000000000, 0.0002096300000000, 0.0000668300000000 ] - [ 0.0001881500000000, 0.0001881500000000, 0.0001254100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007385400000000, 0.0010917100000000, 0.0018796100000000 ] - [ 0.0007385400000000, -0.0010917100000000, 0.0018796100000000 ] - [ -0.0000111300000000, -0.0001339000000000, 0.0001558200000000 ] - [ 0.0000111300000000, 0.0001339000000000, 0.0001558200000000 ] - [ 0.0000411200000000, 0.0002335000000000, -0.0003765800000000 ] - [ 0.0000918500000000, -0.0000169400000000, -0.0000282800000000 ] - [ -0.0000411200000000, -0.0002335000000000, -0.0003765800000000 ] - [ -0.0000918500000000, 0.0000169400000000, -0.0000282800000000 ] - [ -0.0004182300000000, -0.0009150800000000, -0.0007487300000000 ] - [ 0.0001041400000000, -0.0000069400000000, -0.0001076000000000 ] - [ 0.0004182300000000, 0.0009150800000000, -0.0007487300000000 ] - [ -0.0001041400000000, 0.0000069400000000, -0.0001076000000000 ] - [ -0.0002335000000000, -0.0000411200000000, -0.0003765800000000 ] - [ 0.0002335000000000, 0.0000411200000000, -0.0003765800000000 ] - [ 0.0000169400000000, -0.0000918500000000, -0.0000282800000000 ] - [ -0.0000169400000000, 0.0000918500000000, -0.0000282800000000 ] - [ -0.0010917100000000, 0.0007385400000000, 0.0018796100000000 ] - [ 0.0001339000000000, 0.0000111300000000, 0.0001558200000000 ] - [ 0.0010917100000000, -0.0007385400000000, 0.0018796100000000 ] - [ -0.0001339000000000, -0.0000111300000000, 0.0001558200000000 ] - [ 0.0009150800000000, 0.0004182300000000, -0.0007487300000000 ] - [ -0.0009150800000000, -0.0004182300000000, -0.0007487300000000 ] - [ 0.0000069400000000, -0.0001041400000000, -0.0001076000000000 ] - [ -0.0000069400000000, 0.0001041400000000, -0.0001076000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097257200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000150100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000150100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001128500000000 ] - [ -0.0000373300000000, 0.0000373300000000, -0.0003842900000000 ] - [ -0.0000054300000000, -0.0000054300000000, 0.0000105600000000 ] - [ 0.0000054300000000, 0.0000054300000000, 0.0000105600000000 ] - [ 0.0000373300000000, -0.0000373300000000, -0.0003842900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1265350000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000801800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000801800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002118400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046707200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000232700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000232700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002406200000000 ] - [ -0.0001226100000000, 0.0001226100000000, -0.0004737300000000 ] - [ 0.0010928600000000, 0.0010928600000000, -0.0003891700000000 ] - [ -0.0010928600000000, -0.0010928600000000, -0.0003891700000000 ] - [ 0.0001226100000000, -0.0001226100000000, -0.0004737300000000 ] - [ 0.0011147500000000, -0.0011147500000000, 0.0016710300000000 ] - [ 0.0001380300000000, 0.0001380300000000, 0.0016767100000000 ] - [ -0.0001380300000000, -0.0001380300000000, 0.0016767100000000 ] - [ -0.0011147500000000, 0.0011147500000000, 0.0016710300000000 ] - [ -0.0001182500000000, 0.0001182500000000, 0.0002456400000000 ] - [ 0.0003524000000000, 0.0003524000000000, -0.0006831100000000 ] - [ -0.0003524000000000, -0.0003524000000000, -0.0006831100000000 ] - [ 0.0001182500000000, -0.0001182500000000, 0.0002456400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0238806600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000401900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000401900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000282500000000 ] - [ 0.0005123900000000, -0.0005123900000000, 0.0008413200000000 ] - [ -0.0002730400000000, 0.0001025700000000, 0.0001887300000000 ] - [ -0.0001025700000000, 0.0002730400000000, 0.0001887300000000 ] - [ -0.0000564400000000, 0.0000564400000000, -0.0000157400000000 ] - [ 0.0002422400000000, -0.0002422400000000, 0.0005629700000000 ] - [ -0.0005967000000000, -0.0003501600000000, -0.0002710500000000 ] - [ 0.0003501600000000, 0.0005967000000000, -0.0002710500000000 ] - [ -0.0003083400000000, 0.0003083400000000, -0.0002389000000000 ] - [ -0.0001478100000000, -0.0001071000000000, 0.0000090100000000 ] - [ 0.0000313200000000, 0.0000313200000000, 0.0023172400000000 ] - [ 0.0000129700000000, 0.0000129700000000, 0.0000667500000000 ] - [ -0.0001071000000000, -0.0001478100000000, 0.0000090100000000 ] - [ -0.0000105200000000, 0.0000417600000000, -0.0001526100000000 ] - [ -0.0287396000000000, 0.0287396000000000, -0.0287259200000000 ] - [ -0.0000859600000000, 0.0000859600000000, -0.0000161600000000 ] - [ -0.0000417600000000, 0.0000105200000000, -0.0001526100000000 ] - [ 0.0004148400000000, 0.0004148400000000, -0.0000805600000000 ] - [ -0.0000055500000000, -0.0000879400000000, -0.0002132000000000 ] - [ -0.0000879400000000, -0.0000055500000000, -0.0002132000000000 ] - [ -0.0002698800000000, -0.0002698800000000, 0.0000433800000000 ] - [ -0.0001178700000000, -0.0001178700000000, -0.0020853900000000 ] - [ 0.0007866200000000, -0.0004750000000000, -0.0001697600000000 ] - [ -0.0004750000000000, 0.0007866200000000, -0.0001697600000000 ] - [ 0.0002170400000000, 0.0002170400000000, -0.0002053800000000 ] - [ 0.0000055500000000, 0.0000879400000000, -0.0002132000000000 ] - [ -0.0004148400000000, -0.0004148400000000, -0.0000805600000000 ] - [ 0.0002698800000000, 0.0002698800000000, 0.0000433800000000 ] - [ 0.0000879400000000, 0.0000055500000000, -0.0002132000000000 ] - [ -0.0003498300000000, 0.0003498300000000, 0.0024477100000000 ] - [ 0.0000941800000000, -0.0001227000000000, 0.0000434200000000 ] - [ 0.0001227000000000, -0.0000941800000000, 0.0000434200000000 ] - [ 0.0001668100000000, -0.0001668100000000, -0.0000492100000000 ] - [ -0.0001122900000000, -0.0001407100000000, -0.0000199200000000 ] - [ 0.0157957000000000, 0.0157957000000000, -0.0212314900000000 ] - [ -0.0001335000000000, -0.0001335000000000, -0.0000786700000000 ] - [ -0.0001407100000000, -0.0001122900000000, -0.0000199200000000 ] - [ 0.0005967000000000, 0.0003501600000000, -0.0002710500000000 ] - [ -0.0002422400000000, 0.0002422400000000, 0.0005629700000000 ] - [ 0.0003083400000000, -0.0003083400000000, -0.0002389000000000 ] - [ -0.0003501600000000, -0.0005967000000000, -0.0002710500000000 ] - [ 0.0287396000000000, -0.0287396000000000, -0.0287259200000000 ] - [ 0.0000105200000000, -0.0000417600000000, -0.0001526100000000 ] - [ 0.0000417600000000, -0.0000105200000000, -0.0001526100000000 ] - [ 0.0000859600000000, -0.0000859600000000, -0.0000161600000000 ] - [ -0.0000313200000000, -0.0000313200000000, 0.0023172400000000 ] - [ 0.0001478100000000, 0.0001071000000000, 0.0000090100000000 ] - [ 0.0001071000000000, 0.0001478100000000, 0.0000090100000000 ] - [ -0.0000129700000000, -0.0000129700000000, 0.0000667500000000 ] - [ -0.0000941800000000, 0.0001227000000000, 0.0000434200000000 ] - [ 0.0003498300000000, -0.0003498300000000, 0.0024477100000000 ] - [ -0.0001668100000000, 0.0001668100000000, -0.0000492100000000 ] - [ -0.0001227000000000, 0.0000941800000000, 0.0000434200000000 ] - [ 0.0002730400000000, -0.0001025700000000, 0.0001887300000000 ] - [ -0.0005123900000000, 0.0005123900000000, 0.0008413200000000 ] - [ 0.0000564400000000, -0.0000564400000000, -0.0000157400000000 ] - [ 0.0001025700000000, -0.0002730400000000, 0.0001887300000000 ] - [ -0.0007866200000000, 0.0004750000000000, -0.0001697600000000 ] - [ 0.0001178700000000, 0.0001178700000000, -0.0020853900000000 ] - [ -0.0002170400000000, -0.0002170400000000, -0.0002053800000000 ] - [ 0.0004750000000000, -0.0007866200000000, -0.0001697600000000 ] - [ -0.0157957000000000, -0.0157957000000000, -0.0212314900000000 ] - [ 0.0001122900000000, 0.0001407100000000, -0.0000199200000000 ] - [ 0.0001407100000000, 0.0001122900000000, -0.0000199200000000 ] - [ 0.0001335000000000, 0.0001335000000000, -0.0000786700000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008679800000000, -0.0009156600000000, 0.0003217700000000 ] - [ 0.0002185000000000, -0.0000182000000000, -0.0000086100000000 ] - [ -0.0008641200000000, -0.0009143300000000, -0.0003203100000000 ] - [ 0.0002180100000000, -0.0000179600000000, 0.0000093000000000 ] - [ 0.0008160900000000, -0.0000782500000000, -0.0007125800000000 ] - [ 0.0008160100000000, -0.0000729100000000, 0.0007155600000000 ] - [ 0.0000048000000000, 0.0000133400000000, -0.0000244900000000 ] - [ 0.0000045800000000, 0.0000128200000000, 0.0000237300000000 ] - [ -0.0000714400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000713400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000369900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000372600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008641200000000, 0.0009143300000000, 0.0003203100000000 ] - [ 0.0002180100000000, 0.0000179600000000, -0.0000093000000000 ] - [ -0.0008679800000000, 0.0009156600000000, -0.0003217700000000 ] - [ 0.0002185000000000, 0.0000182000000000, 0.0000086100000000 ] - [ 0.0008160900000000, 0.0000782500000000, 0.0007125800000000 ] - [ 0.0008160100000000, 0.0000729100000000, -0.0007155600000000 ] - [ 0.0000048000000000, -0.0000133400000000, 0.0000244900000000 ] - [ 0.0000045800000000, -0.0000128200000000, -0.0000237300000000 ] - [ -0.0003761800000000, -0.0000000300000000, 0.0001522000000000 ] - [ 0.0002009200000000, 0.0000000300000000, -0.0000018600000000 ] - [ -0.0003761800000000, 0.0000000300000000, -0.0001522000000000 ] - [ 0.0002009200000000, -0.0000000300000000, 0.0000018600000000 ] - [ 0.0002605800000000, -0.0003094600000000, 0.0001831800000000 ] - [ 0.0002575400000000, 0.0003064800000000, 0.0001799300000000 ] - [ 0.0002605800000000, 0.0003094600000000, -0.0001831800000000 ] - [ 0.0002575400000000, -0.0003064800000000, -0.0001799300000000 ] - [ -0.0004219100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001681300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002283300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001511300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005834800000000, -0.0003945600000000, -0.0001180400000000 ] - [ 0.0006989900000000, 0.0004127300000000, -0.0013373300000000 ] - [ 0.0006913400000000, 0.0004097600000000, 0.0008427800000000 ] - [ 0.0005774800000000, -0.0003884100000000, -0.0003667900000000 ] - [ 0.0006913400000000, -0.0004097600000000, -0.0008427800000000 ] - [ 0.0005774800000000, 0.0003884100000000, 0.0003667900000000 ] - [ 0.0005834800000000, 0.0003945600000000, 0.0001180400000000 ] - [ 0.0006989900000000, -0.0004127300000000, 0.0013373300000000 ] - [ -0.0983505500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005101600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001956700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003900100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0110634300000000, 0.0098905700000000, -0.0002219000000000 ] - [ 0.0004433900000000, -0.0000428500000000, -0.0002413700000000 ] - [ -0.0004816500000000, -0.0001637200000000, -0.0002412300000000 ] - [ 0.0004337800000000, -0.0000533200000000, -0.0002412700000000 ] - [ -0.0110634300000000, -0.0098905700000000, 0.0002219000000000 ] - [ 0.0004433900000000, 0.0000428500000000, 0.0002413700000000 ] - [ -0.0004816500000000, 0.0001637200000000, 0.0002412300000000 ] - [ 0.0004337800000000, 0.0000533200000000, 0.0002412700000000 ] - [ 0.0006878200000000, -0.0002990700000000, 0.0002625700000000 ] - [ 0.0006892800000000, 0.0003001800000000, 0.0002738700000000 ] - [ 0.0006878200000000, 0.0002990700000000, -0.0002625700000000 ] - [ 0.0006892800000000, -0.0003001800000000, -0.0002738700000000 ] - [ 0.0018369800000000, 0.0013648700000000, -0.0000388500000000 ] - [ -0.0003346600000000, 0.0001101900000000, -0.0000662900000000 ] - [ 0.0002122000000000, -0.0001187800000000, 0.0000633300000000 ] - [ -0.0002941400000000, 0.0000863600000000, -0.0000765100000000 ] - [ 0.0286012300000000, -0.0223592600000000, 0.0212457100000000 ] - [ -0.0004370800000000, 0.0001991700000000, 0.0001052900000000 ] - [ 0.0000304200000000, 0.0002406600000000, -0.0000781400000000 ] - [ -0.0003784500000000, 0.0001669300000000, 0.0000904400000000 ] - [ -0.0008110800000000, -0.0005338500000000, -0.0007824300000000 ] - [ -0.0002606100000000, -0.0000919600000000, 0.0000182500000000 ] - [ 0.0000840100000000, 0.0002411800000000, -0.0000973000000000 ] - [ -0.0003012400000000, -0.0002668500000000, -0.0000677700000000 ] - [ 0.0000840100000000, -0.0002411800000000, 0.0000973000000000 ] - [ -0.0003012400000000, 0.0002668500000000, 0.0000677700000000 ] - [ -0.0008110800000000, 0.0005338500000000, 0.0007824300000000 ] - [ -0.0002606100000000, 0.0000919600000000, -0.0000182500000000 ] - [ 0.0000304200000000, -0.0002406600000000, 0.0000781400000000 ] - [ -0.0003784500000000, -0.0001669300000000, -0.0000904400000000 ] - [ 0.0286012300000000, 0.0223592600000000, -0.0212457100000000 ] - [ -0.0004370800000000, -0.0001991700000000, -0.0001052900000000 ] - [ 0.0002122000000000, 0.0001187800000000, -0.0000633300000000 ] - [ -0.0002941400000000, -0.0000863600000000, 0.0000765100000000 ] - [ 0.0018369800000000, -0.0013648700000000, 0.0000388500000000 ] - [ -0.0003346600000000, -0.0001101900000000, 0.0000662900000000 ] - [ 0.0291233500000000, 0.0231331500000000, 0.0217368500000000 ] - [ -0.0001149800000000, 0.0001229600000000, 0.0000587700000000 ] - [ 0.0003524200000000, 0.0000811600000000, -0.0001245400000000 ] - [ -0.0000565000000000, 0.0001548000000000, 0.0000439500000000 ] - [ -0.0004973400000000, 0.0002427000000000, 0.0004077900000000 ] - [ 0.0000650800000000, -0.0002988600000000, 0.0000074500000000 ] - [ -0.0002017400000000, -0.0004435200000000, -0.0000625900000000 ] - [ -0.0002041500000000, 0.0000877100000000, 0.0000171700000000 ] - [ -0.0008312500000000, -0.0005739700000000, 0.0004618200000000 ] - [ -0.0002587700000000, -0.0000224500000000, 0.0000569600000000 ] - [ -0.0005229700000000, 0.0001202700000000, -0.0000133600000000 ] - [ -0.0005231600000000, -0.0004077000000000, 0.0000633400000000 ] - [ 0.0003524200000000, -0.0000811600000000, 0.0001245400000000 ] - [ -0.0000565000000000, -0.0001548000000000, -0.0000439500000000 ] - [ 0.0291233500000000, -0.0231331500000000, -0.0217368500000000 ] - [ -0.0001149800000000, -0.0001229600000000, -0.0000587700000000 ] - [ -0.0007328800000000, 0.0004561600000000, -0.0007686000000000 ] - [ -0.0001777100000000, 0.0000091700000000, 0.0000487000000000 ] - [ 0.0001672400000000, -0.0003238300000000, -0.0000654700000000 ] - [ -0.0002172000000000, 0.0001827400000000, -0.0000400000000000 ] - [ 0.0001672400000000, 0.0003238300000000, 0.0000654700000000 ] - [ -0.0002172000000000, -0.0001827400000000, 0.0000400000000000 ] - [ -0.0007328800000000, -0.0004561600000000, 0.0007686000000000 ] - [ -0.0001777100000000, -0.0000091700000000, -0.0000487000000000 ] - [ -0.0005229700000000, -0.0001202700000000, 0.0000133600000000 ] - [ -0.0005231600000000, 0.0004077000000000, -0.0000633400000000 ] - [ -0.0008312500000000, 0.0005739700000000, -0.0004618200000000 ] - [ -0.0002587700000000, 0.0000224500000000, -0.0000569600000000 ] - [ 0.0002953800000000, -0.0002018400000000, -0.0000910300000000 ] - [ -0.0002111300000000, 0.0000034400000000, 0.0000489000000000 ] - [ 0.0019239800000000, 0.0012758800000000, 0.0000168100000000 ] - [ -0.0002517100000000, 0.0000271400000000, 0.0000382800000000 ] - [ 0.0019239800000000, -0.0012758800000000, -0.0000168100000000 ] - [ -0.0002517100000000, -0.0000271400000000, -0.0000382800000000 ] - [ 0.0002953800000000, 0.0002018400000000, 0.0000910300000000 ] - [ -0.0002111300000000, -0.0000034400000000, -0.0000489000000000 ] - [ -0.0002017400000000, 0.0004435200000000, 0.0000625900000000 ] - [ -0.0002041500000000, -0.0000877100000000, -0.0000171700000000 ] - [ -0.0004973400000000, -0.0002427000000000, -0.0004077900000000 ] - [ 0.0000650800000000, 0.0002988600000000, -0.0000074500000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005232800000000, -0.0014756400000000, 0.0006055800000000 ] - [ 0.0000363900000000, -0.0000240200000000, 0.0000285500000000 ] - [ 0.0005232800000000, 0.0014756400000000, 0.0006055800000000 ] - [ -0.0000363900000000, 0.0000240200000000, 0.0000285500000000 ] - [ -0.0014777000000000, 0.0005210300000000, 0.0006057700000000 ] - [ 0.0014777000000000, -0.0005210300000000, 0.0006057700000000 ] - [ -0.0000240700000000, -0.0000364200000000, 0.0000267200000000 ] - [ 0.0000240700000000, 0.0000364200000000, 0.0000267200000000 ] - [ -0.0000009600000000, -0.0002434900000000, 0.0007044500000000 ] - [ 0.0000009600000000, 0.0002434900000000, 0.0007044500000000 ] - [ -0.0000000600000000, 0.0000032000000000, 0.0001692900000000 ] - [ 0.0000000600000000, -0.0000032000000000, 0.0001692900000000 ] - [ -0.0005210300000000, 0.0014777000000000, 0.0006057700000000 ] - [ 0.0000364200000000, 0.0000240700000000, 0.0000267200000000 ] - [ 0.0005210300000000, -0.0014777000000000, 0.0006057700000000 ] - [ -0.0000364200000000, -0.0000240700000000, 0.0000267200000000 ] - [ 0.0014756400000000, 0.0005232800000000, 0.0006055800000000 ] - [ -0.0014756400000000, -0.0005232800000000, 0.0006055800000000 ] - [ 0.0000240200000000, -0.0000363900000000, 0.0000285500000000 ] - [ -0.0000240200000000, 0.0000363900000000, 0.0000285500000000 ] - [ 0.0002434900000000, 0.0000009600000000, 0.0007044500000000 ] - [ -0.0000032000000000, 0.0000000600000000, 0.0001692900000000 ] - [ -0.0002434900000000, -0.0000009600000000, 0.0007044500000000 ] - [ 0.0000032000000000, -0.0000000600000000, 0.0001692900000000 ] - [ 0.0001609100000000, -0.0001609100000000, 0.0003633300000000 ] - [ 0.0001564300000000, 0.0001564300000000, 0.0003592100000000 ] - [ -0.0001564300000000, -0.0001564300000000, 0.0003592100000000 ] - [ -0.0001609100000000, 0.0001609100000000, 0.0003633300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012673500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001718100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001718100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000854600000000 ] - [ 0.0007672100000000, -0.0007672100000000, 0.0002293100000000 ] - [ -0.0004277300000000, -0.0004277300000000, 0.0001453000000000 ] - [ 0.0004277300000000, 0.0004277300000000, 0.0001453000000000 ] - [ -0.0007672100000000, 0.0007672100000000, 0.0002293100000000 ] - [ -0.0004292200000000, 0.0004292200000000, 0.0006351100000000 ] - [ 0.0007620500000000, 0.0007620500000000, 0.0007227800000000 ] - [ -0.0007620500000000, -0.0007620500000000, 0.0007227800000000 ] - [ 0.0004292200000000, -0.0004292200000000, 0.0006351100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1603456200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007271200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007271200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005167400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0236272300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002833200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002833200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002147100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0244117300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002024800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002024800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002707400000000 ] - [ 0.0002668700000000, -0.0002668700000000, -0.0023464700000000 ] - [ 0.0002697000000000, 0.0002697000000000, -0.0023439100000000 ] - [ -0.0002697000000000, -0.0002697000000000, -0.0023439100000000 ] - [ -0.0002668700000000, 0.0002668700000000, -0.0023464700000000 ] - [ 0.0007305900000000, -0.0007305900000000, -0.0028861200000000 ] - [ -0.0001425500000000, 0.0000332000000000, -0.0000802000000000 ] - [ -0.0000332000000000, 0.0001425500000000, -0.0000802000000000 ] - [ -0.0000345000000000, 0.0000345000000000, -0.0000259900000000 ] - [ 0.0224522300000000, -0.0224522300000000, 0.0292746700000000 ] - [ -0.0000771500000000, 0.0001572000000000, 0.0001876000000000 ] - [ -0.0001572000000000, 0.0000771500000000, 0.0001876000000000 ] - [ -0.0001419500000000, 0.0001419500000000, 0.0000852300000000 ] - [ -0.0002590500000000, -0.0002590500000000, -0.0002486600000000 ] - [ 0.0001251500000000, -0.0002631500000000, -0.0002004500000000 ] - [ -0.0002631500000000, 0.0001251500000000, -0.0002004500000000 ] - [ 0.0001073500000000, 0.0001073500000000, -0.0001943400000000 ] - [ 0.0001793600000000, 0.0002090800000000, -0.0001716100000000 ] - [ -0.0001921100000000, 0.0001921100000000, -0.0001662700000000 ] - [ 0.0001884600000000, -0.0001884600000000, -0.0002443000000000 ] - [ -0.0002090800000000, -0.0001793600000000, -0.0001716100000000 ] - [ -0.0001645700000000, -0.0002447200000000, 0.0001408500000000 ] - [ -0.0001798200000000, -0.0001798200000000, 0.0000385100000000 ] - [ -0.0235267800000000, -0.0235267800000000, 0.0298504400000000 ] - [ -0.0002447200000000, -0.0001645700000000, 0.0001408500000000 ] - [ -0.0000502900000000, 0.0000589100000000, -0.0000529900000000 ] - [ -0.0000492200000000, -0.0000492200000000, 0.0000007200000000 ] - [ -0.0008156200000000, -0.0008156200000000, -0.0028609300000000 ] - [ 0.0000589100000000, -0.0000502900000000, -0.0000529900000000 ] - [ 0.0235267800000000, 0.0235267800000000, 0.0298504400000000 ] - [ 0.0002447200000000, 0.0001645700000000, 0.0001408500000000 ] - [ 0.0001645700000000, 0.0002447200000000, 0.0001408500000000 ] - [ 0.0001798200000000, 0.0001798200000000, 0.0000385100000000 ] - [ 0.0004539000000000, -0.0004539000000000, 0.0000885500000000 ] - [ -0.0002671700000000, -0.0006488300000000, 0.0002594800000000 ] - [ 0.0006488300000000, 0.0002671700000000, 0.0002594800000000 ] - [ -0.0002388600000000, 0.0002388600000000, 0.0003102700000000 ] - [ 0.0001254600000000, 0.0001254600000000, 0.0001358600000000 ] - [ -0.0005873000000000, 0.0003247000000000, 0.0003090100000000 ] - [ 0.0003247000000000, -0.0005873000000000, 0.0003090100000000 ] - [ -0.0005598200000000, -0.0005598200000000, 0.0003570300000000 ] - [ 0.0001572000000000, -0.0000771500000000, 0.0001876000000000 ] - [ 0.0001419500000000, -0.0001419500000000, 0.0000852300000000 ] - [ -0.0224522300000000, 0.0224522300000000, 0.0292746700000000 ] - [ 0.0000771500000000, -0.0001572000000000, 0.0001876000000000 ] - [ -0.0001884600000000, 0.0001884600000000, -0.0002443000000000 ] - [ 0.0002090800000000, 0.0001793600000000, -0.0001716100000000 ] - [ -0.0001793600000000, -0.0002090800000000, -0.0001716100000000 ] - [ 0.0001921100000000, -0.0001921100000000, -0.0001662700000000 ] - [ 0.0002631500000000, -0.0001251500000000, -0.0002004500000000 ] - [ -0.0001073500000000, -0.0001073500000000, -0.0001943400000000 ] - [ 0.0002590500000000, 0.0002590500000000, -0.0002486600000000 ] - [ -0.0001251500000000, 0.0002631500000000, -0.0002004500000000 ] - [ -0.0006488300000000, -0.0002671700000000, 0.0002594800000000 ] - [ 0.0002388600000000, -0.0002388600000000, 0.0003102700000000 ] - [ -0.0004539000000000, 0.0004539000000000, 0.0000885500000000 ] - [ 0.0002671700000000, 0.0006488300000000, 0.0002594800000000 ] - [ 0.0000332000000000, -0.0001425500000000, -0.0000802000000000 ] - [ 0.0000345000000000, -0.0000345000000000, -0.0000259900000000 ] - [ -0.0007305900000000, 0.0007305900000000, -0.0028861200000000 ] - [ 0.0001425500000000, -0.0000332000000000, -0.0000802000000000 ] - [ 0.0008156200000000, 0.0008156200000000, -0.0028609300000000 ] - [ -0.0000589100000000, 0.0000502900000000, -0.0000529900000000 ] - [ 0.0000502900000000, -0.0000589100000000, -0.0000529900000000 ] - [ 0.0000492200000000, 0.0000492200000000, 0.0000007200000000 ] - [ -0.0003247000000000, 0.0005873000000000, 0.0003090100000000 ] - [ 0.0005598200000000, 0.0005598200000000, 0.0003570300000000 ] - [ -0.0001254600000000, -0.0001254600000000, 0.0001358600000000 ] - [ 0.0005873000000000, -0.0003247000000000, 0.0003090100000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002812900000000, -0.0001542900000000, 0.0000066700000000 ] - [ -0.0002284300000000, 0.0000604800000000, -0.0000195700000000 ] - [ 0.0001322800000000, 0.0000877200000000, 0.0000035200000000 ] - [ -0.0001109900000000, 0.0000021300000000, 0.0000110300000000 ] - [ 0.0010872800000000, 0.0006467200000000, 0.0005972400000000 ] - [ -0.0004948400000000, 0.0000075500000000, 0.0000603100000000 ] - [ 0.0000054200000000, 0.0001080100000000, -0.0000423000000000 ] - [ -0.0000128600000000, 0.0000005100000000, 0.0000412800000000 ] - [ 0.0014756300000000, 0.0010993600000000, -0.0007012200000000 ] - [ -0.0002928800000000, -0.0000448400000000, -0.0002081900000000 ] - [ -0.0000281800000000, 0.0001039200000000, 0.0000751800000000 ] - [ -0.0000148900000000, -0.0000015100000000, -0.0000597300000000 ] - [ 0.0016268500000000, 0.0009719900000000, -0.0010772100000000 ] - [ -0.0002846300000000, -0.0000124400000000, -0.0000249100000000 ] - [ 0.0004132800000000, 0.0002651100000000, 0.0001886500000000 ] - [ -0.0001606800000000, -0.0000190600000000, 0.0000056200000000 ] - [ 0.0001040600000000, -0.0001051200000000, 0.0001154900000000 ] - [ -0.0001718300000000, 0.0000349200000000, 0.0000053100000000 ] - [ -0.0000324500000000, 0.0001240700000000, -0.0000241500000000 ] - [ -0.0000114100000000, -0.0000011000000000, 0.0000042300000000 ] - [ 0.0016761400000000, 0.0014997900000000, 0.0010616000000000 ] - [ -0.0002558500000000, 0.0000445800000000, 0.0000440600000000 ] - [ 0.0003559900000000, 0.0002350800000000, -0.0001776800000000 ] - [ -0.0001448200000000, -0.0000017600000000, -0.0000064900000000 ] - [ -0.0002506600000000, 0.0003255200000000, 0.0002426300000000 ] - [ -0.0002091500000000, -0.0002972900000000, -0.0002034000000000 ] - [ -0.0001118600000000, -0.0000933100000000, 0.0001058300000000 ] - [ -0.0000620200000000, 0.0000280600000000, -0.0000356000000000 ] - [ 0.0039780500000000, -0.0036041100000000, 0.0073068900000000 ] - [ -0.0002041100000000, -0.0000184300000000, -0.0000241900000000 ] - [ 0.0001867400000000, 0.0000438500000000, -0.0000417100000000 ] - [ -0.0001511400000000, 0.0000608100000000, 0.0000300300000000 ] - [ -0.0003194300000000, 0.0003140200000000, -0.0007916500000000 ] - [ -0.0002990200000000, -0.0003088000000000, -0.0000120200000000 ] - [ 0.0001645400000000, -0.0000165100000000, -0.0001829100000000 ] - [ -0.0001514100000000, 0.0001200000000000, -0.0002266000000000 ] - [ -0.0012888600000000, 0.0015114000000000, 0.0001661800000000 ] - [ -0.0002930200000000, -0.0008209000000000, 0.0010749900000000 ] - [ -0.0004534200000000, -0.0001261500000000, -0.0001908200000000 ] - [ -0.0007631700000000, 0.0006041500000000, 0.0005020100000000 ] - [ 0.0018866000000000, 0.0013271800000000, 0.0007733500000000 ] - [ -0.0002922400000000, -0.0001597100000000, -0.0001003900000000 ] - [ 0.0002544300000000, 0.0000680700000000, 0.0000090000000000 ] - [ -0.0002517500000000, 0.0000442500000000, 0.0000072600000000 ] - [ 0.0008794200000000, 0.0003128900000000, -0.0003046300000000 ] - [ -0.0003854000000000, -0.0001853200000000, -0.0001354200000000 ] - [ 0.0003600200000000, 0.0001162700000000, -0.0001735200000000 ] - [ -0.0002815300000000, 0.0000755600000000, -0.0002959600000000 ] - [ 0.0348479700000000, -0.0296114600000000, -0.0284841900000000 ] - [ -0.0005680100000000, -0.0000014300000000, 0.0002724700000000 ] - [ 0.0004613800000000, 0.0000695100000000, 0.0002377900000000 ] - [ -0.0004478100000000, 0.0000428600000000, 0.0001964800000000 ] - [ -0.0007695100000000, 0.0004951200000000, -0.0002266700000000 ] - [ -0.0002179800000000, -0.0002824000000000, 0.0001673600000000 ] - [ 0.0001253500000000, 0.0000499700000000, -0.0002199700000000 ] - [ -0.0002581100000000, 0.0002249200000000, 0.0001500000000000 ] - [ -0.0520358400000000, 0.0309576100000000, 0.0233834100000000 ] - [ 0.0003483000000000, -0.0000335600000000, 0.0000054900000000 ] - [ -0.0003865300000000, -0.0000330600000000, 0.0000484100000000 ] - [ 0.0002266500000000, 0.0000067900000000, 0.0000164800000000 ] - [ -0.0005064100000000, 0.0000814400000000, 0.0000415000000000 ] - [ 0.0000268800000000, 0.0001972300000000, -0.0000600900000000 ] - [ -0.0002872500000000, 0.0001068200000000, 0.0000321800000000 ] - [ -0.0000345300000000, 0.0001426100000000, -0.0000290700000000 ] - [ 0.0013676300000000, 0.0012499300000000, -0.0007850700000000 ] - [ 0.0013558900000000, -0.0007522000000000, -0.0002679000000000 ] - [ 0.0002054900000000, -0.0005530400000000, -0.0000432100000000 ] - [ 0.0002053800000000, 0.0001073000000000, 0.0000113100000000 ] - [ -0.0000416000000000, 0.0002361700000000, 0.0000231300000000 ] - [ 0.0000389800000000, -0.0000562200000000, 0.0000962500000000 ] - [ 0.0000390900000000, -0.0000560200000000, -0.0000315700000000 ] - [ -0.0000404000000000, 0.0002261800000000, -0.0001250800000000 ] - [ -0.0003313000000000, -0.0001331800000000, -0.0001576300000000 ] - [ 0.0000088600000000, -0.0001808500000000, 0.0000686700000000 ] - [ -0.0013866300000000, 0.0005363200000000, 0.0006881300000000 ] - [ 0.0000643200000000, -0.0001036900000000, 0.0000880100000000 ] - [ -0.0003482800000000, -0.0002005600000000, 0.0002063800000000 ] - [ 0.0001558000000000, -0.0000185700000000, -0.0000402100000000 ] - [ -0.0003433300000000, -0.0001090800000000, -0.0000969300000000 ] - [ 0.0001917300000000, 0.0000695900000000, -0.0000775500000000 ] - [ 0.0006644600000000, -0.0007272800000000, -0.0035051000000000 ] - [ 0.0005035100000000, 0.0002102100000000, -0.0000802300000000 ] - [ 0.0000064800000000, 0.0001065900000000, 0.0000354300000000 ] - [ 0.0003149000000000, 0.0001350000000000, -0.0000721300000000 ] - [ 0.0011319400000000, -0.0008157900000000, 0.0001863200000000 ] - [ 0.0003600100000000, 0.0000142800000000, -0.0002665300000000 ] - [ 0.0000923200000000, -0.0000771500000000, 0.0002344300000000 ] - [ 0.0003109900000000, -0.0002743800000000, -0.0001657500000000 ] - [ 0.0001107600000000, 0.0000719600000000, -0.0002936300000000 ] - [ 0.0003329600000000, -0.0003731300000000, 0.0001905700000000 ] - [ -0.0000954600000000, -0.0003126900000000, -0.0000360500000000 ] - [ -0.0001736600000000, -0.0001592100000000, 0.0000041100000000 ] - [ 0.0000041400000000, -0.0001820000000000, -0.0000417200000000 ] - [ 0.0003050800000000, -0.0002183500000000, 0.0001174200000000 ] - [ -0.0000187700000000, -0.0005214600000000, -0.0001601500000000 ] - [ 0.0003020300000000, -0.0001076700000000, 0.0000508300000000 ] - [ 0.0001624200000000, -0.0002358600000000, -0.0000827900000000 ] - [ 0.0002763800000000, -0.0000290500000000, 0.0000964100000000 ] - [ -0.0000460700000000, -0.0000275000000000, -0.0000505300000000 ] - [ 0.0001591400000000, -0.0001294400000000, 0.0000649100000000 ] - [ 0.0003640700000000, -0.0012348600000000, -0.0000346100000000 ] - [ 0.0004775900000000, 0.0005541500000000, -0.0001161900000000 ] - [ 0.0003660500000000, 0.0007513400000000, 0.0004496000000000 ] - [ 0.0004763000000000, -0.0001057700000000, -0.0000275200000000 ] - [ -0.0000361700000000, 0.0002965200000000, -0.0001381200000000 ] - [ 0.0000255900000000, -0.0000111300000000, 0.0003788200000000 ] - [ -0.0000256900000000, 0.0000216100000000, 0.0002756200000000 ] - [ -0.0001998300000000, 0.0003752100000000, 0.0001365200000000 ] - [ -0.0002472800000000, 0.0000157900000000, 0.0000166900000000 ] - [ 0.0004054100000000, -0.0002255200000000, -0.0001017900000000 ] - [ 0.0024882300000000, -0.0040613900000000, -0.0017722200000000 ] - [ 0.0005657100000000, 0.0000169900000000, 0.0000161000000000 ] - [ 0.0005645100000000, 0.0001152400000000, 0.0018124200000000 ] - [ 0.0005061900000000, 0.0001995200000000, 0.0000824500000000 ] - [ -0.0001644200000000, -0.0000693300000000, -0.0000437900000000 ] - [ 0.0001948900000000, 0.0000193700000000, 0.0000210700000000 ] - [ 0.0003599200000000, -0.0004531100000000, 0.0003273800000000 ] - [ 0.0002708600000000, 0.0002716600000000, 0.0000412200000000 ] - [ 0.0000626000000000, 0.0001248600000000, 0.0000147800000000 ] - [ 0.0003206500000000, 0.0001033500000000, -0.0000306200000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002832100000000, 0.0001558600000000, -0.0000034100000000 ] - [ 0.0002295700000000, -0.0000608700000000, 0.0000211700000000 ] - [ -0.0001310600000000, -0.0000897700000000, -0.0000019300000000 ] - [ 0.0001106400000000, -0.0000022100000000, -0.0000096600000000 ] - [ -0.0011522900000000, -0.0006897100000000, -0.0006549900000000 ] - [ 0.0004944100000000, -0.0000078200000000, -0.0000619800000000 ] - [ -0.0000048000000000, -0.0001092800000000, 0.0000413100000000 ] - [ 0.0000133100000000, -0.0000003500000000, -0.0000423900000000 ] - [ -0.0015387300000000, -0.0011447900000000, 0.0007595000000000 ] - [ 0.0002947000000000, 0.0000439400000000, 0.0002069100000000 ] - [ 0.0000287900000000, -0.0001051600000000, -0.0000761300000000 ] - [ 0.0000152800000000, 0.0000016100000000, 0.0000592700000000 ] - [ -0.0016247800000000, -0.0009471000000000, 0.0010559000000000 ] - [ 0.0002836100000000, 0.0000139500000000, 0.0000223400000000 ] - [ -0.0004113900000000, -0.0002653700000000, -0.0001880300000000 ] - [ 0.0001604700000000, 0.0000191100000000, -0.0000070900000000 ] - [ -0.0001059700000000, 0.0001077700000000, -0.0001147200000000 ] - [ 0.0001737700000000, -0.0000354300000000, -0.0000031300000000 ] - [ 0.0000328100000000, -0.0001256300000000, 0.0000260200000000 ] - [ 0.0000115500000000, 0.0000012700000000, -0.0000029100000000 ] - [ -0.0016842900000000, -0.0014732500000000, -0.0010451300000000 ] - [ 0.0002554200000000, -0.0000436600000000, -0.0000432600000000 ] - [ -0.0003535600000000, -0.0002366400000000, 0.0001752400000000 ] - [ 0.0001445900000000, 0.0000018100000000, 0.0000062400000000 ] - [ 0.0002569600000000, -0.0003289300000000, -0.0002434000000000 ] - [ 0.0002092300000000, 0.0002952700000000, 0.0002024700000000 ] - [ 0.0001114200000000, 0.0000933000000000, -0.0001054400000000 ] - [ 0.0000623100000000, -0.0000281600000000, 0.0000349300000000 ] - [ -0.0039009300000000, 0.0034511900000000, -0.0071374100000000 ] - [ 0.0002051100000000, 0.0000194100000000, 0.0000245700000000 ] - [ -0.0001869900000000, -0.0000442500000000, 0.0000414500000000 ] - [ 0.0001515200000000, -0.0000608200000000, -0.0000305100000000 ] - [ 0.0003249000000000, -0.0003183500000000, 0.0003152200000000 ] - [ 0.0003012300000000, 0.0003096200000000, -0.0004709300000000 ] - [ -0.0001688900000000, 0.0000133600000000, -0.0003037700000000 ] - [ 0.0001520200000000, -0.0001202900000000, -0.0002565500000000 ] - [ 0.0013135800000000, -0.0015170700000000, 0.0003152100000000 ] - [ 0.0002991800000000, 0.0008205200000000, -0.0005833400000000 ] - [ 0.0004519100000000, 0.0001256100000000, 0.0006739200000000 ] - [ 0.0007596400000000, -0.0006019500000000, -0.0000164600000000 ] - [ -0.0018758500000000, -0.0013135700000000, -0.0007730000000000 ] - [ 0.0002921600000000, 0.0001608700000000, 0.0001013500000000 ] - [ -0.0002548500000000, -0.0000689900000000, -0.0000081700000000 ] - [ 0.0002525200000000, -0.0000454200000000, -0.0000075700000000 ] - [ -0.0008783700000000, -0.0003086200000000, -0.0001608500000000 ] - [ 0.0003857100000000, 0.0001870500000000, -0.0003478400000000 ] - [ -0.0003601600000000, -0.0001168000000000, -0.0003036500000000 ] - [ 0.0002820300000000, -0.0000768600000000, -0.0001849700000000 ] - [ -0.0344251400000000, 0.0288123700000000, 0.0282296300000000 ] - [ 0.0005689300000000, 0.0000002600000000, 0.0002103400000000 ] - [ -0.0004638300000000, -0.0000690200000000, 0.0002412100000000 ] - [ 0.0004474300000000, -0.0000440100000000, 0.0002834000000000 ] - [ 0.0007738200000000, -0.0004947100000000, 0.0002204900000000 ] - [ 0.0002193000000000, 0.0002820800000000, -0.0001674100000000 ] - [ -0.0001275200000000, -0.0000514100000000, 0.0002224300000000 ] - [ 0.0002585100000000, -0.0002245700000000, -0.0001492600000000 ] - [ 0.0514990100000000, -0.0298714200000000, -0.0228019700000000 ] - [ -0.0004312500000000, 0.0001171400000000, -0.0000333600000000 ] - [ 0.0003044100000000, 0.0001176800000000, -0.0000763000000000 ] - [ -0.0003087400000000, 0.0000770100000000, -0.0000438200000000 ] - [ 0.0001834700000000, 0.0002393600000000, -0.0000002500000000 ] - [ -0.0003487500000000, 0.0001243100000000, 0.0001070100000000 ] - [ -0.0000339000000000, 0.0002153500000000, 0.0000151800000000 ] - [ -0.0002873600000000, 0.0001798800000000, 0.0000757100000000 ] - [ -0.0014373000000000, -0.0013195100000000, 0.0007502800000000 ] - [ -0.0014488600000000, 0.0006641200000000, 0.0002495400000000 ] - [ -0.0002878400000000, 0.0004678700000000, 0.0000156300000000 ] - [ -0.0002878700000000, -0.0001887600000000, -0.0000381300000000 ] - [ -0.0000426100000000, -0.0001544900000000, 0.0000032000000000 ] - [ -0.0001220700000000, 0.0001392200000000, -0.0000721000000000 ] - [ -0.0001220300000000, 0.0001391900000000, 0.0000596000000000 ] - [ -0.0000415500000000, -0.0001441100000000, 0.0001527700000000 ] - [ 0.0000102300000000, -0.0001885700000000, 0.0001111000000000 ] - [ -0.0003310100000000, -0.0001410700000000, -0.0001154900000000 ] - [ 0.0010587200000000, -0.0008569600000000, -0.0007248700000000 ] - [ -0.0003863300000000, -0.0002181100000000, -0.0001352900000000 ] - [ 0.0002668400000000, 0.0001166600000000, -0.0001814600000000 ] - [ -0.0002389400000000, -0.0000642400000000, 0.0000678100000000 ] - [ 0.0002673200000000, 0.0000355100000000, 0.0001011800000000 ] - [ -0.0002748200000000, -0.0001528900000000, 0.0001044400000000 ] - [ -0.0003351700000000, 0.0010461900000000, 0.0034190200000000 ] - [ -0.0001825500000000, 0.0001109700000000, 0.0000333600000000 ] - [ 0.0003154000000000, 0.0002153200000000, -0.0000823500000000 ] - [ 0.0000065000000000, 0.0001872000000000, 0.0000251800000000 ] - [ -0.0008200800000000, 0.0004942800000000, -0.0002255200000000 ] - [ -0.0000393300000000, -0.0003368600000000, 0.0002181800000000 ] - [ 0.0002305500000000, -0.0002443900000000, -0.0002829800000000 ] - [ 0.0000114000000000, -0.0000477700000000, 0.0001185100000000 ] - [ -0.0004330000000000, -0.0003945300000000, 0.0003403200000000 ] - [ -0.0006589400000000, 0.0000505500000000, -0.0001433100000000 ] - [ -0.0002266700000000, -0.0000094400000000, 0.0000816400000000 ] - [ -0.0001464100000000, -0.0001609000000000, 0.0000421000000000 ] - [ 0.0003178500000000, -0.0001393900000000, 0.0000887000000000 ] - [ 0.0000162700000000, -0.0001026000000000, -0.0000714700000000 ] - [ 0.0003392400000000, 0.0001984600000000, 0.0002027800000000 ] - [ 0.0000201600000000, -0.0002141900000000, -0.0000041600000000 ] - [ -0.0000842700000000, 0.0001559700000000, 0.0001103200000000 ] - [ -0.0001947800000000, -0.0000545200000000, -0.0000687000000000 ] - [ 0.0001289700000000, -0.0000530900000000, 0.0000784600000000 ] - [ -0.0000765400000000, 0.0000476300000000, -0.0000371400000000 ] - [ -0.0002812800000000, 0.0013344700000000, 0.0000062600000000 ] - [ -0.0003915900000000, -0.0004669200000000, 0.0000884500000000 ] - [ -0.0002793200000000, -0.0006651200000000, -0.0004755600000000 ] - [ -0.0003927600000000, 0.0001900100000000, 0.0000003600000000 ] - [ -0.0002867400000000, 0.0000237500000000, 0.0000920400000000 ] - [ -0.0003505800000000, 0.0003347900000000, -0.0004294300000000 ] - [ -0.0002967100000000, 0.0003004700000000, -0.0003199700000000 ] - [ -0.0001205500000000, -0.0000547100000000, -0.0001849100000000 ] - [ 0.0003303700000000, -0.0001013100000000, -0.0000431700000000 ] - [ -0.0003224900000000, 0.0001437700000000, 0.0000754100000000 ] - [ -0.0023716000000000, 0.0039108400000000, 0.0017429400000000 ] - [ -0.0004832600000000, -0.0001004300000000, -0.0000435700000000 ] - [ -0.0004831500000000, -0.0000296500000000, -0.0017844500000000 ] - [ -0.0004257400000000, -0.0001176600000000, -0.0000559300000000 ] - [ 0.0002475600000000, 0.0001528300000000, 0.0000711100000000 ] - [ -0.0001112900000000, 0.0000648900000000, 0.0000064600000000 ] - [ -0.0000377900000000, 0.0007842400000000, -0.0002822500000000 ] - [ 0.0000507700000000, 0.0000503200000000, 0.0000054200000000 ] - [ 0.0002620200000000, 0.0001994700000000, 0.0000362000000000 ] - [ 0.0000010500000000, 0.0002184800000000, 0.0000760400000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001718100000000, -0.0001438900000000, -0.0002345100000000 ] - [ -0.0001147500000000, 0.0000310100000000, -0.0000460600000000 ] - [ -0.0001154100000000, 0.0001465000000000, -0.0001469300000000 ] - [ -0.0000092300000000, 0.0000073600000000, -0.0000041200000000 ] - [ 0.0009795600000000, 0.0009091700000000, 0.0016582400000000 ] - [ 0.0001995200000000, -0.0001883700000000, 0.0002746600000000 ] - [ 0.0000651900000000, 0.0000272600000000, 0.0000945300000000 ] - [ -0.0000126000000000, 0.0000100900000000, 0.0000151900000000 ] - [ -0.0007929000000000, -0.0008032300000000, 0.0007970600000000 ] - [ -0.0001707400000000, 0.0000301400000000, 0.0000948400000000 ] - [ 0.0000391700000000, -0.0000007900000000, -0.0000435300000000 ] - [ -0.0000065600000000, 0.0000070700000000, 0.0000027200000000 ] - [ -0.0009091700000000, -0.0009795600000000, 0.0016582400000000 ] - [ -0.0000272600000000, -0.0000651900000000, 0.0000945300000000 ] - [ 0.0001883700000000, -0.0001995200000000, 0.0002746600000000 ] - [ -0.0000100900000000, 0.0000126000000000, 0.0000151900000000 ] - [ 0.0001438900000000, -0.0001718100000000, -0.0002345100000000 ] - [ -0.0001465000000000, 0.0001154100000000, -0.0001469300000000 ] - [ -0.0000310100000000, 0.0001147500000000, -0.0000460600000000 ] - [ -0.0000073600000000, 0.0000092300000000, -0.0000041200000000 ] - [ 0.0008032300000000, 0.0007929000000000, 0.0007970600000000 ] - [ 0.0000007900000000, -0.0000391700000000, -0.0000435300000000 ] - [ -0.0000301400000000, 0.0001707400000000, 0.0000948400000000 ] - [ -0.0000070700000000, 0.0000065600000000, 0.0000027200000000 ] - [ 0.0002790200000000, -0.0002790200000000, -0.0001645900000000 ] - [ 0.0000401700000000, 0.0000817300000000, 0.0000736400000000 ] - [ -0.0000817300000000, -0.0000401700000000, 0.0000736400000000 ] - [ 0.0000218700000000, -0.0000218700000000, -0.0000311200000000 ] - [ 0.0018484100000000, -0.0018484100000000, 0.0052475500000000 ] - [ -0.0000639900000000, -0.0000485100000000, -0.0000428600000000 ] - [ 0.0000485100000000, 0.0000639900000000, -0.0000428600000000 ] - [ -0.0000507200000000, 0.0000507200000000, 0.0000449700000000 ] - [ 0.0000892700000000, -0.0000892700000000, -0.0010938300000000 ] - [ -0.0001035400000000, -0.0000999800000000, -0.0004426600000000 ] - [ 0.0000999800000000, 0.0001035400000000, -0.0004426600000000 ] - [ -0.0000293300000000, 0.0000293300000000, -0.0002404800000000 ] - [ 0.0000693200000000, -0.0000693200000000, 0.0023336600000000 ] - [ 0.0000625200000000, -0.0000827100000000, 0.0004206700000000 ] - [ 0.0000827100000000, -0.0000625200000000, 0.0004206700000000 ] - [ -0.0002913500000000, 0.0002913500000000, 0.0004567000000000 ] - [ -0.0000283500000000, 0.0000283500000000, -0.0028648500000000 ] - [ -0.0000522000000000, -0.0000772700000000, -0.0000683400000000 ] - [ 0.0000772700000000, 0.0000522000000000, -0.0000683400000000 ] - [ -0.0000624700000000, 0.0000624700000000, -0.0000136800000000 ] - [ -0.0000399400000000, 0.0000399400000000, -0.0025621700000000 ] - [ -0.0000740700000000, -0.0000641300000000, -0.0002638700000000 ] - [ 0.0000641300000000, 0.0000740700000000, -0.0002638700000000 ] - [ -0.0000592000000000, 0.0000592000000000, -0.0003228300000000 ] - [ -0.0253185500000000, 0.0253185500000000, 0.0287034200000000 ] - [ -0.0000383500000000, -0.0000462200000000, 0.0004062300000000 ] - [ 0.0000462200000000, 0.0000383500000000, 0.0004062300000000 ] - [ -0.0000915800000000, 0.0000915800000000, 0.0002699000000000 ] - [ -0.0007766600000000, 0.0007766600000000, -0.0002514800000000 ] - [ 0.0000327900000000, 0.0000802600000000, -0.0001878400000000 ] - [ -0.0000802600000000, -0.0000327900000000, -0.0001878400000000 ] - [ -0.0000538800000000, 0.0000538800000000, -0.0001819900000000 ] - [ 0.0226109200000000, -0.0226109200000000, -0.0469624200000000 ] - [ -0.0000226700000000, -0.0000199800000000, 0.0000246300000000 ] - [ 0.0000199800000000, 0.0000226700000000, 0.0000246300000000 ] - [ -0.0000119900000000, 0.0000119900000000, 0.0000117400000000 ] - [ -0.0002934100000000, 0.0002934100000000, 0.0008676500000000 ] - [ -0.0001361200000000, 0.0002058000000000, 0.0000440000000000 ] - [ -0.0002058000000000, 0.0001361200000000, 0.0000440000000000 ] - [ -0.0001269400000000, 0.0001269400000000, 0.0000262900000000 ] - [ -0.0003051100000000, -0.0000654400000000, -0.0005470400000000 ] - [ -0.0008059100000000, 0.0004185100000000, -0.0005540300000000 ] - [ -0.0000181900000000, -0.0001432900000000, 0.0000180600000000 ] - [ -0.0000704800000000, -0.0000553200000000, 0.0000180900000000 ] - [ 0.0000969100000000, 0.0000522100000000, 0.0001198300000000 ] - [ 0.0000037200000000, -0.0000037200000000, 0.0002227600000000 ] - [ -0.0001265900000000, 0.0001265900000000, 0.0002235100000000 ] - [ -0.0000522100000000, -0.0000969100000000, 0.0001198300000000 ] - [ -0.0001956400000000, -0.0002480500000000, 0.0000074200000000 ] - [ -0.0001298200000000, -0.0001885000000000, -0.0000052200000000 ] - [ -0.0014536400000000, 0.0013633200000000, 0.0026859300000000 ] - [ -0.0001623000000000, -0.0001200600000000, -0.0000363600000000 ] - [ -0.0002353300000000, -0.0001107600000000, 0.0003255900000000 ] - [ 0.0000118700000000, -0.0000493200000000, -0.0000196400000000 ] - [ 0.0000537300000000, -0.0018487400000000, 0.0031680000000000 ] - [ 0.0000488200000000, 0.0000151800000000, -0.0000250900000000 ] - [ -0.0013633200000000, 0.0014536400000000, 0.0026859300000000 ] - [ 0.0002480500000000, 0.0001956400000000, 0.0000074200000000 ] - [ 0.0001200600000000, 0.0001623000000000, -0.0000363600000000 ] - [ 0.0001885000000000, 0.0001298200000000, -0.0000052200000000 ] - [ 0.0009472900000000, -0.0009472900000000, 0.0003558900000000 ] - [ 0.0001027200000000, -0.0002543000000000, -0.0000256100000000 ] - [ 0.0002543000000000, -0.0001027200000000, -0.0000256100000000 ] - [ 0.0001707000000000, -0.0001707000000000, -0.0000348900000000 ] - [ -0.0002710400000000, -0.0003390300000000, -0.0000178300000000 ] - [ 0.0001533700000000, -0.0004712100000000, 0.0007822200000000 ] - [ -0.0001605100000000, -0.0002668500000000, -0.0000029100000000 ] - [ -0.0002122300000000, -0.0002239700000000, 0.0000458000000000 ] - [ 0.0001427500000000, -0.0001882900000000, 0.0000237400000000 ] - [ 0.0002232400000000, -0.0002232400000000, 0.0000528500000000 ] - [ 0.0002703600000000, -0.0002703600000000, 0.0015150400000000 ] - [ 0.0001882900000000, -0.0001427500000000, 0.0000237400000000 ] - [ -0.0000456500000000, 0.0000456500000000, -0.0000046000000000 ] - [ 0.0001247900000000, 0.0000223800000000, 0.0000041800000000 ] - [ -0.0000223800000000, -0.0001247900000000, 0.0000041800000000 ] - [ 0.0000927300000000, -0.0000927300000000, 0.0000162200000000 ] - [ -0.0004185100000000, 0.0008059100000000, -0.0005540300000000 ] - [ 0.0000553200000000, 0.0000704800000000, 0.0000180900000000 ] - [ 0.0000654400000000, 0.0003051100000000, -0.0005470400000000 ] - [ 0.0001432900000000, 0.0000181900000000, 0.0000180600000000 ] - [ -0.0002655700000000, 0.0001943800000000, 0.0001139600000000 ] - [ 0.0001747000000000, -0.0001747000000000, -0.0001722000000000 ] - [ -0.0002167100000000, 0.0002167100000000, 0.0001692300000000 ] - [ -0.0001943800000000, 0.0002655700000000, 0.0001139600000000 ] - [ 0.0000119300000000, -0.0000123300000000, -0.0001202500000000 ] - [ 0.0001300500000000, -0.0001300500000000, -0.0003382200000000 ] - [ 0.0017947800000000, -0.0017947800000000, -0.0020471000000000 ] - [ 0.0000123300000000, -0.0000119300000000, -0.0001202500000000 ] - [ 0.0018487400000000, -0.0000537300000000, 0.0031680000000000 ] - [ 0.0001107600000000, 0.0002353300000000, 0.0003255900000000 ] - [ -0.0000151800000000, -0.0000488200000000, -0.0000250900000000 ] - [ 0.0000493200000000, -0.0000118700000000, -0.0000196400000000 ] - [ 0.0004712100000000, -0.0001533700000000, 0.0007822200000000 ] - [ 0.0002239700000000, 0.0002122300000000, 0.0000458000000000 ] - [ 0.0003390300000000, 0.0002710400000000, -0.0000178300000000 ] - [ 0.0002668500000000, 0.0001605100000000, -0.0000029100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001709500000000, 0.0001441000000000, 0.0002377500000000 ] - [ 0.0001150500000000, -0.0000312400000000, 0.0000488300000000 ] - [ 0.0001146800000000, -0.0001461400000000, 0.0001504500000000 ] - [ 0.0000097900000000, -0.0000075900000000, 0.0000066900000000 ] - [ -0.0010165600000000, -0.0009347200000000, -0.0016809600000000 ] - [ -0.0001992300000000, 0.0001905300000000, -0.0002805600000000 ] - [ -0.0000654700000000, -0.0000278400000000, -0.0000978800000000 ] - [ 0.0000125400000000, -0.0000105800000000, -0.0000181500000000 ] - [ 0.0007551300000000, 0.0007866800000000, -0.0007809500000000 ] - [ 0.0001741100000000, -0.0000288700000000, -0.0000930400000000 ] - [ -0.0000393300000000, 0.0000011400000000, 0.0000441100000000 ] - [ 0.0000065400000000, -0.0000075100000000, -0.0000022500000000 ] - [ 0.0009347200000000, 0.0010165600000000, -0.0016809600000000 ] - [ 0.0000278400000000, 0.0000654700000000, -0.0000978800000000 ] - [ -0.0001905300000000, 0.0001992300000000, -0.0002805600000000 ] - [ 0.0000105800000000, -0.0000125400000000, -0.0000181500000000 ] - [ -0.0001441000000000, 0.0001709500000000, 0.0002377500000000 ] - [ 0.0001461400000000, -0.0001146800000000, 0.0001504500000000 ] - [ 0.0000312400000000, -0.0001150500000000, 0.0000488300000000 ] - [ 0.0000075900000000, -0.0000097900000000, 0.0000066900000000 ] - [ -0.0007866800000000, -0.0007551300000000, -0.0007809500000000 ] - [ -0.0000011400000000, 0.0000393300000000, 0.0000441100000000 ] - [ 0.0000288700000000, -0.0001741100000000, -0.0000930400000000 ] - [ 0.0000075100000000, -0.0000065400000000, -0.0000022500000000 ] - [ -0.0002787100000000, 0.0002787100000000, 0.0001658500000000 ] - [ -0.0000399500000000, -0.0000810000000000, -0.0000723200000000 ] - [ 0.0000810000000000, 0.0000399500000000, -0.0000723200000000 ] - [ -0.0000220900000000, 0.0000220900000000, 0.0000314900000000 ] - [ -0.0016159600000000, 0.0016159600000000, -0.0050602300000000 ] - [ 0.0000648200000000, 0.0000490600000000, 0.0000428900000000 ] - [ -0.0000490600000000, -0.0000648200000000, 0.0000428900000000 ] - [ 0.0000515400000000, -0.0000515400000000, -0.0000447100000000 ] - [ -0.0001010300000000, 0.0001010300000000, 0.0006202300000000 ] - [ 0.0001013400000000, 0.0000984900000000, -0.0000364600000000 ] - [ -0.0000984900000000, -0.0001013400000000, -0.0000364600000000 ] - [ 0.0000300700000000, -0.0000300700000000, -0.0002415300000000 ] - [ -0.0001038800000000, 0.0001038800000000, -0.0018562500000000 ] - [ -0.0000613200000000, 0.0000853300000000, 0.0000540300000000 ] - [ -0.0000853300000000, 0.0000613200000000, 0.0000540300000000 ] - [ 0.0002931300000000, -0.0002931300000000, 0.0000222200000000 ] - [ 0.0000272200000000, -0.0000272200000000, 0.0028844900000000 ] - [ 0.0000528600000000, 0.0000776500000000, 0.0000671000000000 ] - [ -0.0000776500000000, -0.0000528600000000, 0.0000671000000000 ] - [ 0.0000630500000000, -0.0000630500000000, 0.0000134900000000 ] - [ 0.0000388200000000, -0.0000388200000000, 0.0020907600000000 ] - [ 0.0000747600000000, 0.0000652200000000, -0.0002151500000000 ] - [ -0.0000652200000000, -0.0000747600000000, -0.0002151500000000 ] - [ 0.0000599000000000, -0.0000599000000000, -0.0001581500000000 ] - [ 0.0259758800000000, -0.0259758800000000, -0.0285064400000000 ] - [ 0.0000387600000000, 0.0000464400000000, 0.0000749600000000 ] - [ -0.0000464400000000, -0.0000387600000000, 0.0000749600000000 ] - [ 0.0000926600000000, -0.0000926600000000, 0.0002111500000000 ] - [ 0.0007737900000000, -0.0007737900000000, 0.0002445500000000 ] - [ -0.0000347800000000, -0.0000827800000000, 0.0001864800000000 ] - [ 0.0000827800000000, 0.0000347800000000, 0.0001864800000000 ] - [ 0.0000542000000000, -0.0000542000000000, 0.0001806300000000 ] - [ -0.0235697100000000, 0.0235697100000000, 0.0471351900000000 ] - [ -0.0000605300000000, 0.0001039700000000, -0.0000509000000000 ] - [ -0.0001039700000000, 0.0000605300000000, -0.0000509000000000 ] - [ -0.0000716700000000, 0.0000716700000000, -0.0000395100000000 ] - [ -0.0000295000000000, 0.0000295000000000, -0.0008237100000000 ] - [ -0.0001860200000000, 0.0001157900000000, 0.0000039200000000 ] - [ -0.0001157900000000, 0.0001860200000000, 0.0000039200000000 ] - [ -0.0001955800000000, 0.0001955800000000, 0.0000214100000000 ] - [ 0.0002130800000000, -0.0000237000000000, 0.0005252700000000 ] - [ 0.0007302600000000, -0.0005058100000000, 0.0005182200000000 ] - [ -0.0000667600000000, 0.0000622700000000, -0.0000446700000000 ] - [ -0.0000109700000000, -0.0000266100000000, -0.0000442700000000 ] - [ -0.0001801300000000, 0.0000313400000000, -0.0000934500000000 ] - [ -0.0000868700000000, 0.0000868700000000, -0.0001987600000000 ] - [ 0.0000424100000000, -0.0000424100000000, -0.0001980600000000 ] - [ -0.0000313400000000, 0.0001801300000000, -0.0000934500000000 ] - [ -0.0001262000000000, -0.0000741100000000, -0.0000543900000000 ] - [ -0.0001926400000000, -0.0001333200000000, -0.0000419700000000 ] - [ 0.0011303800000000, -0.0017358600000000, -0.0027827500000000 ] - [ -0.0001602000000000, -0.0002020600000000, -0.0000109900000000 ] - [ 0.0001531400000000, 0.0000284000000000, -0.0003000900000000 ] - [ -0.0000954700000000, -0.0000339700000000, 0.0000467900000000 ] - [ -0.0001436200000000, 0.0017490100000000, -0.0031200300000000 ] - [ -0.0001327500000000, -0.0000991600000000, 0.0000527500000000 ] - [ 0.0017358600000000, -0.0011303800000000, -0.0027827500000000 ] - [ 0.0000741100000000, 0.0001262000000000, -0.0000543900000000 ] - [ 0.0002020600000000, 0.0001602000000000, -0.0000109900000000 ] - [ 0.0001333200000000, 0.0001926400000000, -0.0000419700000000 ] - [ -0.0006205900000000, 0.0006205900000000, -0.0004338600000000 ] - [ 0.0002197300000000, -0.0000672000000000, -0.0000184100000000 ] - [ 0.0000672000000000, -0.0002197300000000, -0.0000184100000000 ] - [ 0.0001511400000000, -0.0001511400000000, -0.0000110800000000 ] - [ -0.0000505300000000, 0.0000156800000000, 0.0000608800000000 ] - [ -0.0004788600000000, 0.0001507900000000, -0.0007452200000000 ] - [ -0.0001620500000000, -0.0000553200000000, 0.0000501100000000 ] - [ -0.0001111700000000, -0.0000994100000000, 0.0000011100000000 ] - [ 0.0001794700000000, -0.0001334900000000, 0.0000234600000000 ] - [ 0.0000983600000000, -0.0000983600000000, -0.0000055400000000 ] - [ 0.0000526700000000, -0.0000526700000000, -0.0014710700000000 ] - [ 0.0001334900000000, -0.0001794700000000, 0.0000234600000000 ] - [ 0.0001464500000000, -0.0001464500000000, 0.0000220500000000 ] - [ -0.0000410900000000, -0.0001058000000000, 0.0000216700000000 ] - [ 0.0001058000000000, 0.0000410900000000, 0.0000216700000000 ] - [ -0.0000100100000000, 0.0000100100000000, 0.0000112500000000 ] - [ 0.0005058100000000, -0.0007302600000000, 0.0005182200000000 ] - [ 0.0000266100000000, 0.0000109700000000, -0.0000442700000000 ] - [ 0.0000237000000000, -0.0002130800000000, 0.0005252700000000 ] - [ -0.0000622700000000, 0.0000667600000000, -0.0000446700000000 ] - [ -0.0000566800000000, 0.0001279300000000, -0.0001581500000000 ] - [ -0.0005013500000000, 0.0005013500000000, 0.0001299500000000 ] - [ -0.0001053000000000, 0.0001053000000000, -0.0002170400000000 ] - [ -0.0001279300000000, 0.0000566800000000, -0.0001581500000000 ] - [ 0.0000710100000000, -0.0000713100000000, 0.0000930200000000 ] - [ -0.0000478000000000, 0.0000478000000000, 0.0003127500000000 ] - [ -0.0017210300000000, 0.0017210300000000, 0.0020335700000000 ] - [ 0.0000713100000000, -0.0000710100000000, 0.0000930200000000 ] - [ -0.0017490100000000, 0.0001436200000000, -0.0031200300000000 ] - [ -0.0000284000000000, -0.0001531400000000, -0.0003000900000000 ] - [ 0.0000991600000000, 0.0001327500000000, 0.0000527500000000 ] - [ 0.0000339700000000, 0.0000954700000000, 0.0000467900000000 ] - [ -0.0001507900000000, 0.0004788600000000, -0.0007452200000000 ] - [ 0.0000994100000000, 0.0001111700000000, 0.0000011100000000 ] - [ -0.0000156800000000, 0.0000505300000000, 0.0000608800000000 ] - [ 0.0000553200000000, 0.0001620500000000, 0.0000501100000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021291000000000, 0.0034288700000000, -0.0019805600000000 ] - [ -0.0001691800000000, 0.0000056700000000, -0.0000173900000000 ] - [ 0.0004859200000000, 0.0003049200000000, 0.0002292800000000 ] - [ -0.0001540100000000, -0.0000002200000000, 0.0000013200000000 ] - [ -0.0001137700000000, -0.0000231600000000, 0.0002040600000000 ] - [ -0.0001435800000000, 0.0000636800000000, -0.0000256800000000 ] - [ 0.0000020100000000, 0.0000204100000000, 0.0000210900000000 ] - [ -0.0000028900000000, -0.0000131500000000, -0.0000028700000000 ] - [ 0.0000146100000000, -0.0000039900000000, -0.0001538200000000 ] - [ -0.0002756900000000, 0.0001403900000000, 0.0001239200000000 ] - [ -0.0000103800000000, 0.0000102300000000, -0.0000183400000000 ] - [ -0.0000022000000000, -0.0000080100000000, 0.0000068800000000 ] - [ 0.0002220900000000, -0.0000288600000000, 0.0001021300000000 ] - [ -0.0001439700000000, -0.0000039700000000, 0.0000025900000000 ] - [ 0.0002157700000000, -0.0001096700000000, 0.0000305700000000 ] - [ -0.0000968600000000, -0.0000140400000000, 0.0000074400000000 ] - [ 0.0043056500000000, 0.0029240500000000, 0.0023080400000000 ] - [ -0.0004615500000000, -0.0001033100000000, 0.0000969000000000 ] - [ -0.0000073000000000, 0.0000344800000000, -0.0000427800000000 ] - [ -0.0000010600000000, 0.0000130000000000, 0.0000301000000000 ] - [ 0.0002482900000000, -0.0001603300000000, 0.0000200600000000 ] - [ -0.0001472600000000, 0.0000163100000000, 0.0000012500000000 ] - [ 0.0001990400000000, 0.0000113400000000, 0.0000054700000000 ] - [ -0.0001155100000000, -0.0000134700000000, -0.0000126000000000 ] - [ -0.0000478500000000, 0.0001183600000000, -0.0001061400000000 ] - [ -0.0000926300000000, -0.0001081900000000, -0.0000697300000000 ] - [ -0.0000448400000000, -0.0001147800000000, 0.0000159900000000 ] - [ -0.0001534300000000, 0.0001451600000000, 0.0001172600000000 ] - [ 0.0003346500000000, 0.0003845900000000, -0.0003362000000000 ] - [ -0.0001162500000000, -0.0000284800000000, -0.0000294300000000 ] - [ 0.0001137300000000, 0.0000152500000000, -0.0000034900000000 ] - [ -0.0000956700000000, -0.0000047000000000, 0.0000077200000000 ] - [ -0.0001743500000000, 0.0000068900000000, -0.0006481100000000 ] - [ -0.0001597500000000, -0.0004344200000000, 0.0001953700000000 ] - [ -0.0003287200000000, -0.0001791100000000, -0.0007505400000000 ] - [ -0.0004239200000000, 0.0002926900000000, -0.0000947200000000 ] - [ -0.0002725400000000, 0.0004417200000000, 0.0008121200000000 ] - [ -0.0003149000000000, -0.0003365300000000, 0.0003982600000000 ] - [ -0.0001048700000000, -0.0000998500000000, 0.0003143100000000 ] - [ -0.0001433100000000, 0.0001389300000000, 0.0001339800000000 ] - [ 0.0289456500000000, -0.0229890600000000, 0.0232707500000000 ] - [ -0.0002749600000000, 0.0000798200000000, 0.0000834200000000 ] - [ 0.0001908700000000, 0.0000382000000000, 0.0000043400000000 ] - [ -0.0002161700000000, 0.0000053900000000, 0.0000182500000000 ] - [ 0.0210890600000000, -0.0155140500000000, -0.0167119600000000 ] - [ -0.0004250900000000, -0.0000095900000000, -0.0002903300000000 ] - [ 0.0002779500000000, 0.0000423300000000, -0.0002603600000000 ] - [ -0.0002800700000000, 0.0000302400000000, -0.0002668400000000 ] - [ 0.0013854000000000, 0.0009774900000000, 0.0007583500000000 ] - [ -0.0002383800000000, -0.0000220700000000, 0.0003082700000000 ] - [ 0.0002577700000000, 0.0000019700000000, 0.0002780100000000 ] - [ -0.0002280600000000, -0.0000143000000000, 0.0002365200000000 ] - [ -0.0006533400000000, 0.0004070600000000, 0.0002892600000000 ] - [ -0.0000942700000000, -0.0002811200000000, -0.0004285200000000 ] - [ -0.0003618800000000, -0.0001385000000000, 0.0004855900000000 ] - [ -0.0003640500000000, 0.0002484200000000, -0.0004004900000000 ] - [ -0.0003855700000000, -0.0000381500000000, -0.0001448400000000 ] - [ 0.0001456300000000, -0.0000127900000000, 0.0000114000000000 ] - [ -0.0001681300000000, 0.0000785500000000, -0.0000585400000000 ] - [ 0.0000850100000000, 0.0000231900000000, 0.0000203800000000 ] - [ -0.0608473500000000, 0.0365389700000000, -0.0069843000000000 ] - [ 0.0000074300000000, 0.0001345900000000, -0.0000425800000000 ] - [ -0.0003216200000000, 0.0001344200000000, 0.0000612400000000 ] - [ -0.0000258900000000, 0.0001707900000000, -0.0000365600000000 ] - [ 0.0004548900000000, 0.0005769900000000, 0.0003018100000000 ] - [ 0.0002272700000000, -0.0000054100000000, -0.0001233600000000 ] - [ -0.0000556000000000, -0.0001520000000000, -0.0000642900000000 ] - [ 0.0000246000000000, 0.0000169300000000, -0.0000122300000000 ] - [ -0.0000817800000000, 0.0001765700000000, 0.0000468200000000 ] - [ 0.0000919700000000, -0.0000964300000000, 0.0000698500000000 ] - [ 0.0001472500000000, -0.0001312900000000, -0.0003258100000000 ] - [ 0.0000839000000000, 0.0002555500000000, 0.0001169400000000 ] - [ -0.0002873800000000, -0.0001831900000000, -0.0000526000000000 ] - [ -0.0000715600000000, -0.0001756700000000, 0.0000350200000000 ] - [ -0.0016497500000000, 0.0009842300000000, -0.0018343000000000 ] - [ -0.0000348900000000, -0.0001550200000000, 0.0000069600000000 ] - [ -0.0002112900000000, -0.0000914400000000, 0.0000481000000000 ] - [ 0.0001276700000000, -0.0000155900000000, -0.0000176900000000 ] - [ -0.0012661500000000, 0.0008483900000000, 0.0013071400000000 ] - [ 0.0001834000000000, 0.0000128300000000, 0.0000143100000000 ] - [ -0.0008650300000000, -0.0009863200000000, 0.0006624900000000 ] - [ 0.0003072700000000, 0.0001833800000000, -0.0000977500000000 ] - [ 0.0000526800000000, 0.0001552200000000, 0.0000318100000000 ] - [ 0.0002803400000000, 0.0001762500000000, -0.0000309900000000 ] - [ 0.0005127800000000, -0.0005195600000000, -0.0001579900000000 ] - [ 0.0003099400000000, -0.0000964300000000, -0.0000481400000000 ] - [ 0.0002183500000000, -0.0000951700000000, -0.0000763000000000 ] - [ 0.0002145700000000, -0.0001940500000000, -0.0000256000000000 ] - [ 0.0003993100000000, 0.0004761700000000, -0.0001715300000000 ] - [ 0.0003897900000000, -0.0005952300000000, 0.0001156400000000 ] - [ 0.0001264900000000, -0.0004584800000000, 0.0000862700000000 ] - [ 0.0001260400000000, 0.0000302500000000, -0.0000451500000000 ] - [ 0.0000480900000000, -0.0002084700000000, -0.0000439600000000 ] - [ 0.0003336800000000, -0.0002148000000000, 0.0000531800000000 ] - [ 0.0031633700000000, -0.0056400700000000, 0.0004853000000000 ] - [ 0.0004827600000000, -0.0002074900000000, 0.0000117900000000 ] - [ 0.0010070800000000, -0.0006907800000000, 0.0007844000000000 ] - [ 0.0002397500000000, 0.0000415400000000, -0.0000459100000000 ] - [ -0.0000270800000000, 0.0001349800000000, 0.0001068300000000 ] - [ 0.0001912900000000, -0.0001544500000000, 0.0000232400000000 ] - [ -0.0000569400000000, -0.0001886300000000, -0.0001900400000000 ] - [ 0.0002008100000000, 0.0001923600000000, -0.0001189000000000 ] - [ 0.0002437500000000, 0.0002563200000000, -0.0003262200000000 ] - [ 0.0001514900000000, 0.0000415300000000, -0.0000757400000000 ] - [ -0.0001398400000000, 0.0002878800000000, -0.0001001500000000 ] - [ -0.0000690600000000, 0.0000678100000000, -0.0000927700000000 ] - [ -0.0000673300000000, 0.0000666200000000, 0.0000447500000000 ] - [ -0.0001386100000000, 0.0002369700000000, -0.0000490500000000 ] - [ -0.0001147500000000, 0.0000115500000000, 0.0000048600000000 ] - [ 0.0001851600000000, -0.0000984800000000, -0.0000757200000000 ] - [ -0.0001376500000000, -0.0004007500000000, -0.0001212900000000 ] - [ 0.0001823700000000, -0.0000631700000000, -0.0000409700000000 ] - [ 0.0005377300000000, -0.0006526200000000, -0.0015411700000000 ] - [ 0.0003832000000000, 0.0000137400000000, 0.0001005100000000 ] - [ -0.0001125700000000, -0.0000152400000000, -0.0000273100000000 ] - [ 0.0001956100000000, 0.0000621600000000, 0.0000410900000000 ] - [ 0.0006595800000000, -0.0004647500000000, 0.0001156800000000 ] - [ 0.0003937100000000, 0.0004588900000000, 0.0000972000000000 ] - [ 0.0006640000000000, 0.0005948300000000, 0.0000363000000000 ] - [ 0.0003928100000000, -0.0000294600000000, 0.0000904400000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021506200000000, -0.0033948400000000, 0.0019681500000000 ] - [ 0.0001698200000000, -0.0000048700000000, 0.0000178400000000 ] - [ -0.0004830800000000, -0.0003050400000000, -0.0002256400000000 ] - [ 0.0001540200000000, 0.0000001900000000, -0.0000003800000000 ] - [ 0.0001135300000000, 0.0000261600000000, -0.0002064700000000 ] - [ 0.0001459200000000, -0.0000645300000000, 0.0000247600000000 ] - [ -0.0000020100000000, -0.0000219100000000, -0.0000221600000000 ] - [ 0.0000031000000000, 0.0000135500000000, 0.0000016900000000 ] - [ -0.0000163300000000, 0.0000077400000000, 0.0001548200000000 ] - [ 0.0002788700000000, -0.0001420100000000, -0.0001252600000000 ] - [ 0.0000105200000000, -0.0000117200000000, 0.0000181300000000 ] - [ 0.0000024100000000, 0.0000084000000000, -0.0000070200000000 ] - [ -0.0002242800000000, 0.0000299400000000, -0.0001022600000000 ] - [ 0.0001459100000000, 0.0000040100000000, -0.0000034600000000 ] - [ -0.0002148100000000, 0.0001081100000000, -0.0000318800000000 ] - [ 0.0000967100000000, 0.0000140400000000, -0.0000085300000000 ] - [ -0.0044601700000000, -0.0030220300000000, -0.0024106500000000 ] - [ 0.0004625900000000, 0.0001015600000000, -0.0000944200000000 ] - [ 0.0000077400000000, -0.0000365300000000, 0.0000444500000000 ] - [ 0.0000015200000000, -0.0000126100000000, -0.0000288400000000 ] - [ -0.0002510100000000, 0.0001619600000000, -0.0000216800000000 ] - [ 0.0001492700000000, -0.0000165600000000, -0.0000015500000000 ] - [ -0.0001971900000000, -0.0000146400000000, -0.0000064500000000 ] - [ 0.0001154800000000, 0.0000134200000000, 0.0000126100000000 ] - [ 0.0000529200000000, -0.0001245300000000, 0.0001096500000000 ] - [ 0.0000940600000000, 0.0001085500000000, 0.0000700400000000 ] - [ 0.0000438700000000, 0.0001149300000000, -0.0000146000000000 ] - [ 0.0001536700000000, -0.0001445600000000, -0.0001170900000000 ] - [ -0.0003328900000000, -0.0003857700000000, 0.0003337600000000 ] - [ 0.0001172900000000, 0.0000295100000000, 0.0000297100000000 ] - [ -0.0001139700000000, -0.0000158900000000, 0.0000031800000000 ] - [ 0.0000965600000000, 0.0000041500000000, -0.0000082500000000 ] - [ 0.0001853600000000, -0.0000024100000000, 0.0001649500000000 ] - [ 0.0001642300000000, 0.0004358700000000, -0.0006761000000000 ] - [ 0.0003264700000000, 0.0001785700000000, 0.0002708900000000 ] - [ 0.0004227800000000, -0.0002927000000000, -0.0003877000000000 ] - [ 0.0002769600000000, -0.0004500400000000, -0.0003333700000000 ] - [ 0.0003174500000000, 0.0003386500000000, 0.0000862100000000 ] - [ 0.0001012800000000, 0.0000961900000000, 0.0001673300000000 ] - [ 0.0001442800000000, -0.0001388200000000, 0.0003496900000000 ] - [ -0.0287795300000000, 0.0225038100000000, -0.0227045900000000 ] - [ 0.0002765300000000, -0.0000800600000000, -0.0000840500000000 ] - [ -0.0001932000000000, -0.0000383400000000, -0.0000032800000000 ] - [ 0.0002173100000000, -0.0000070400000000, -0.0000187900000000 ] - [ -0.0209509100000000, 0.0151559100000000, 0.0158085100000000 ] - [ 0.0004273900000000, 0.0000103300000000, -0.0001933500000000 ] - [ -0.0002800400000000, -0.0000422900000000, -0.0002193900000000 ] - [ 0.0002821300000000, -0.0000318400000000, -0.0002113500000000 ] - [ -0.0013910200000000, -0.0009745400000000, -0.0002717100000000 ] - [ 0.0002397100000000, 0.0000235500000000, 0.0001748400000000 ] - [ -0.0002590800000000, -0.0000031100000000, 0.0002018500000000 ] - [ 0.0002294400000000, 0.0000134200000000, 0.0002465200000000 ] - [ 0.0006736600000000, -0.0004094900000000, -0.0002901500000000 ] - [ 0.0000979700000000, 0.0002824600000000, 0.0004259700000000 ] - [ 0.0003617600000000, 0.0001379000000000, -0.0004874300000000 ] - [ 0.0003619200000000, -0.0002472700000000, 0.0003981400000000 ] - [ 0.0003044300000000, 0.0001195700000000, 0.0001191700000000 ] - [ -0.0002298900000000, 0.0000954500000000, -0.0000387400000000 ] - [ 0.0000854200000000, 0.0000056000000000, 0.0000314500000000 ] - [ -0.0001679000000000, 0.0000604500000000, -0.0000481800000000 ] - [ 0.0603460100000000, -0.0352603000000000, 0.0070213500000000 ] - [ -0.0003296300000000, 0.0001869400000000, 0.0000894200000000 ] - [ 0.0000024600000000, 0.0001868800000000, -0.0000140400000000 ] - [ -0.0002956800000000, 0.0001513000000000, 0.0000835800000000 ] - [ -0.0005369800000000, -0.0006599300000000, -0.0003306900000000 ] - [ -0.0003159500000000, -0.0000800200000000, 0.0000966700000000 ] - [ -0.0000279000000000, 0.0000694300000000, 0.0000366600000000 ] - [ -0.0001062300000000, -0.0000979600000000, -0.0000141700000000 ] - [ -0.0000024000000000, -0.0000964700000000, -0.0000192900000000 ] - [ -0.0001787000000000, 0.0001823200000000, -0.0000411100000000 ] - [ -0.0002290000000000, 0.0002144200000000, 0.0003504400000000 ] - [ -0.0001665700000000, -0.0001743400000000, -0.0000917200000000 ] - [ -0.0000328700000000, -0.0001375600000000, 0.0000058400000000 ] - [ -0.0002504200000000, -0.0001453500000000, -0.0000822600000000 ] - [ 0.0013229000000000, -0.0013128100000000, 0.0017988900000000 ] - [ -0.0002873100000000, -0.0001665700000000, -0.0000538500000000 ] - [ 0.0001305700000000, 0.0000082100000000, -0.0000211900000000 ] - [ -0.0002118400000000, -0.0000675900000000, 0.0000451900000000 ] - [ 0.0011797000000000, -0.0009248300000000, -0.0012766700000000 ] - [ -0.0002669300000000, -0.0000960200000000, 0.0000125600000000 ] - [ 0.0011871300000000, 0.0013103200000000, -0.0007002700000000 ] - [ 0.0000134800000000, 0.0001374100000000, 0.0000524100000000 ] - [ 0.0002691900000000, 0.0001665700000000, -0.0000792500000000 ] - [ 0.0000403800000000, 0.0001457300000000, -0.0000161800000000 ] - [ -0.0001987200000000, 0.0002030800000000, 0.0001117100000000 ] - [ 0.0000102800000000, -0.0002260400000000, 0.0000019600000000 ] - [ 0.0001034400000000, -0.0002248600000000, 0.0000306200000000 ] - [ 0.0001065600000000, -0.0001268200000000, -0.0000207900000000 ] - [ -0.0007102300000000, -0.0007902800000000, 0.0002178800000000 ] - [ -0.0007195100000000, 0.0002714400000000, -0.0000694200000000 ] - [ -0.0004467700000000, 0.0001357100000000, -0.0000398000000000 ] - [ -0.0004470900000000, -0.0003506300000000, 0.0000916500000000 ] - [ 0.0002736600000000, -0.0001140700000000, 0.0000907400000000 ] - [ -0.0000131300000000, -0.0001051000000000, -0.0000074300000000 ] - [ -0.0027924700000000, 0.0052202000000000, -0.0004466500000000 ] - [ -0.0001624200000000, -0.0001132000000000, 0.0000348700000000 ] - [ -0.0009448300000000, 0.0006193800000000, -0.0007835800000000 ] - [ -0.0001598600000000, -0.0001256200000000, 0.0000713900000000 ] - [ 0.0001111600000000, -0.0002162300000000, -0.0000801100000000 ] - [ -0.0001084800000000, 0.0000723700000000, 0.0000039300000000 ] - [ 0.0001422800000000, 0.0002775500000000, 0.0001643700000000 ] - [ -0.0001192300000000, -0.0001113300000000, 0.0000922400000000 ] - [ -0.0001541600000000, -0.0001676600000000, 0.0002956000000000 ] - [ -0.0000687700000000, 0.0000424500000000, 0.0000485900000000 ] - [ -0.0001824500000000, 0.0000324000000000, 0.0000532400000000 ] - [ -0.0002548200000000, 0.0002553300000000, 0.0000454000000000 ] - [ -0.0002533300000000, 0.0002541200000000, -0.0000920900000000 ] - [ -0.0001811000000000, 0.0000841100000000, 0.0000032700000000 ] - [ 0.0001985000000000, -0.0000946500000000, -0.0000320200000000 ] - [ -0.0001038100000000, 0.0000173800000000, 0.0000488200000000 ] - [ 0.0002203000000000, 0.0003194100000000, 0.0000965600000000 ] - [ -0.0000993900000000, -0.0000204300000000, 0.0000137000000000 ] - [ -0.0004622000000000, 0.0007398100000000, 0.0015578800000000 ] - [ -0.0003029400000000, 0.0000687300000000, -0.0000731300000000 ] - [ 0.0001960300000000, 0.0000986100000000, 0.0000548700000000 ] - [ -0.0001129500000000, 0.0000220800000000, -0.0000139400000000 ] - [ -0.0003464400000000, 0.0008014600000000, -0.0000698900000000 ] - [ -0.0000710600000000, -0.0001354800000000, -0.0000507400000000 ] - [ -0.0003421300000000, -0.0002721000000000, 0.0000121900000000 ] - [ -0.0000716300000000, 0.0003510700000000, -0.0000437700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0017285500000000, -0.0024683800000000, 0.0014582400000000 ] - [ 0.0001116700000000, 0.0000178500000000, 0.0000239800000000 ] - [ 0.0001069300000000, -0.0004121900000000, 0.0002874500000000 ] - [ 0.0000104100000000, -0.0000154800000000, 0.0000149700000000 ] - [ 0.0001845300000000, 0.0000365000000000, -0.0001799100000000 ] - [ -0.0003396600000000, 0.0001936200000000, -0.0001363200000000 ] - [ 0.0000027100000000, -0.0000836500000000, 0.0000121800000000 ] - [ 0.0000138800000000, -0.0000112200000000, 0.0000022400000000 ] - [ -0.0002321000000000, 0.0003238900000000, -0.0002810400000000 ] - [ 0.0004499200000000, -0.0002830300000000, -0.0004064800000000 ] - [ -0.0000294600000000, -0.0001145100000000, -0.0000539400000000 ] - [ 0.0000139200000000, -0.0000145700000000, -0.0000454300000000 ] - [ -0.0000365000000000, -0.0001845300000000, -0.0001799100000000 ] - [ 0.0000836500000000, -0.0000027100000000, 0.0000121800000000 ] - [ -0.0001936200000000, 0.0003396600000000, -0.0001363200000000 ] - [ 0.0000112200000000, -0.0000138800000000, 0.0000022400000000 ] - [ 0.0024683800000000, 0.0017285500000000, 0.0014582400000000 ] - [ 0.0004121900000000, -0.0001069300000000, 0.0002874500000000 ] - [ -0.0000178500000000, -0.0001116700000000, 0.0000239800000000 ] - [ 0.0000154800000000, -0.0000104100000000, 0.0000149700000000 ] - [ -0.0003238900000000, 0.0002321000000000, -0.0002810400000000 ] - [ 0.0001145100000000, 0.0000294600000000, -0.0000539400000000 ] - [ 0.0002830300000000, -0.0004499200000000, -0.0004064800000000 ] - [ 0.0000145700000000, -0.0000139200000000, -0.0000454300000000 ] - [ 0.0003310800000000, -0.0003310800000000, 0.0002165100000000 ] - [ -0.0002351400000000, -0.0001912800000000, -0.0002010200000000 ] - [ 0.0001912800000000, 0.0002351400000000, -0.0002010200000000 ] - [ 0.0000872800000000, -0.0000872800000000, -0.0000823800000000 ] - [ 0.0003597700000000, -0.0003597700000000, -0.0006856100000000 ] - [ 0.0000358500000000, 0.0000381600000000, -0.0000258300000000 ] - [ -0.0000381600000000, -0.0000358500000000, -0.0000258300000000 ] - [ 0.0000313900000000, -0.0000313900000000, -0.0000505200000000 ] - [ 0.0003454400000000, -0.0003454400000000, -0.0007758300000000 ] - [ 0.0002856100000000, 0.0003107300000000, 0.0000509500000000 ] - [ -0.0003107300000000, -0.0002856100000000, 0.0000509500000000 ] - [ 0.0002329100000000, -0.0002329100000000, 0.0000202000000000 ] - [ 0.0001835800000000, -0.0001835800000000, 0.0002942600000000 ] - [ -0.0000270000000000, -0.0000874400000000, 0.0004311400000000 ] - [ 0.0000874400000000, 0.0000270000000000, 0.0004311400000000 ] - [ 0.0000268600000000, -0.0000268600000000, 0.0001725600000000 ] - [ 0.0218394000000000, -0.0218394000000000, 0.0298642400000000 ] - [ 0.0000811900000000, 0.0001004900000000, 0.0001647000000000 ] - [ -0.0001004900000000, -0.0000811900000000, 0.0001647000000000 ] - [ 0.0000660600000000, -0.0000660600000000, 0.0000616400000000 ] - [ -0.0141236000000000, 0.0141236000000000, 0.0210218400000000 ] - [ 0.0000582400000000, 0.0001064300000000, -0.0001968300000000 ] - [ -0.0001064300000000, -0.0000582400000000, -0.0001968300000000 ] - [ 0.0001302300000000, -0.0001302300000000, -0.0001401000000000 ] - [ 0.0002208600000000, -0.0002208600000000, -0.0022433600000000 ] - [ 0.0001095500000000, 0.0001033100000000, 0.0001745300000000 ] - [ -0.0001033100000000, -0.0001095500000000, 0.0001745300000000 ] - [ 0.0000865500000000, -0.0000865500000000, 0.0002671400000000 ] - [ 0.0004350400000000, -0.0004350400000000, 0.0001217300000000 ] - [ 0.0000307200000000, 0.0000373300000000, 0.0002858800000000 ] - [ -0.0000373300000000, -0.0000307200000000, 0.0002858800000000 ] - [ 0.0000394800000000, -0.0000394800000000, 0.0003333700000000 ] - [ -0.0000234800000000, 0.0000234800000000, 0.0008365800000000 ] - [ -0.0001241000000000, 0.0000333700000000, 0.0000066700000000 ] - [ -0.0000333700000000, 0.0001241000000000, 0.0000066700000000 ] - [ -0.0000935200000000, 0.0000935200000000, -0.0000108200000000 ] - [ -0.0078702400000000, 0.0078702400000000, -0.0630569800000000 ] - [ -0.0002262100000000, 0.0001238000000000, -0.0000362600000000 ] - [ -0.0001238000000000, 0.0002262100000000, -0.0000362600000000 ] - [ -0.0002204300000000, 0.0002204300000000, 0.0000004500000000 ] - [ 0.0001291500000000, 0.0002679800000000, 0.0007564400000000 ] - [ -0.0003607000000000, -0.0000517700000000, -0.0000470000000000 ] - [ -0.0000603500000000, -0.0000239700000000, 0.0000088600000000 ] - [ -0.0001016300000000, -0.0000963300000000, -0.0000399700000000 ] - [ -0.0002024500000000, -0.0000730900000000, 0.0001497600000000 ] - [ -0.0003317100000000, 0.0003317100000000, 0.0002019200000000 ] - [ -0.0004445700000000, 0.0004445700000000, -0.0001391600000000 ] - [ 0.0000730900000000, 0.0002024500000000, 0.0001497600000000 ] - [ -0.0001319600000000, -0.0000862000000000, 0.0000517700000000 ] - [ -0.0002190000000000, -0.0001538400000000, 0.0000150700000000 ] - [ 0.0016636000000000, -0.0008676800000000, 0.0015454300000000 ] - [ -0.0001907000000000, -0.0002160700000000, -0.0000387100000000 ] - [ 0.0000915500000000, 0.0000138500000000, 0.0000440900000000 ] - [ -0.0001322600000000, 0.0000063700000000, 0.0000316700000000 ] - [ -0.0007491400000000, 0.0034015800000000, 0.0027287900000000 ] - [ -0.0001522400000000, -0.0000995800000000, 0.0000006200000000 ] - [ 0.0008676800000000, -0.0016636000000000, 0.0015454300000000 ] - [ 0.0000862000000000, 0.0001319600000000, 0.0000517700000000 ] - [ 0.0002160700000000, 0.0001907000000000, -0.0000387100000000 ] - [ 0.0001538400000000, 0.0002190000000000, 0.0000150700000000 ] - [ 0.0000233100000000, -0.0000233100000000, -0.0001831700000000 ] - [ 0.0001373000000000, -0.0001067200000000, -0.0001208400000000 ] - [ 0.0001067200000000, -0.0001373000000000, -0.0001208400000000 ] - [ 0.0001591400000000, -0.0001591400000000, -0.0000418100000000 ] - [ -0.0000695200000000, -0.0000687500000000, 0.0000335400000000 ] - [ -0.0003489500000000, -0.0001508500000000, 0.0000299400000000 ] - [ -0.0002289100000000, -0.0000871100000000, -0.0000780100000000 ] - [ -0.0000978400000000, -0.0000941600000000, -0.0000782500000000 ] - [ 0.0002273900000000, -0.0001730200000000, -0.0000892900000000 ] - [ 0.0001309200000000, -0.0001309200000000, -0.0002098400000000 ] - [ -0.0002965800000000, 0.0002965800000000, 0.0003142400000000 ] - [ 0.0001730200000000, -0.0002273900000000, -0.0000892900000000 ] - [ 0.0002521600000000, -0.0002521600000000, 0.0003925000000000 ] - [ -0.0001999900000000, -0.0002996100000000, 0.0000104700000000 ] - [ 0.0002996100000000, 0.0001999900000000, 0.0000104700000000 ] - [ -0.0001004100000000, 0.0001004100000000, 0.0000018400000000 ] - [ 0.0000517700000000, 0.0003607000000000, -0.0000470000000000 ] - [ 0.0000963300000000, 0.0001016300000000, -0.0000399700000000 ] - [ -0.0002679800000000, -0.0001291500000000, 0.0007564400000000 ] - [ 0.0000239700000000, 0.0000603500000000, 0.0000088600000000 ] - [ -0.0001340000000000, 0.0000852000000000, -0.0000945200000000 ] - [ -0.0002296500000000, 0.0002296500000000, -0.0001587000000000 ] - [ -0.0000908400000000, 0.0000908400000000, -0.0001584200000000 ] - [ -0.0000852000000000, 0.0001340000000000, -0.0000945200000000 ] - [ 0.0001061400000000, -0.0000141100000000, -0.0000130700000000 ] - [ -0.0000526200000000, 0.0000526200000000, 0.0000159500000000 ] - [ 0.0002236800000000, -0.0002236800000000, 0.0014863700000000 ] - [ 0.0000141100000000, -0.0001061400000000, -0.0000130700000000 ] - [ -0.0034015800000000, 0.0007491400000000, 0.0027287900000000 ] - [ -0.0000138500000000, -0.0000915500000000, 0.0000440900000000 ] - [ 0.0000995800000000, 0.0001522400000000, 0.0000006200000000 ] - [ -0.0000063700000000, 0.0001322600000000, 0.0000316700000000 ] - [ 0.0001508500000000, 0.0003489500000000, 0.0000299400000000 ] - [ 0.0000941600000000, 0.0000978400000000, -0.0000782500000000 ] - [ 0.0000687500000000, 0.0000695200000000, 0.0000335400000000 ] - [ 0.0000871100000000, 0.0002289100000000, -0.0000780100000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0017510400000000, 0.0025047600000000, -0.0014547700000000 ] - [ -0.0001152600000000, -0.0000187200000000, -0.0000215100000000 ] - [ -0.0001062900000000, 0.0004140100000000, -0.0002850100000000 ] - [ -0.0000103000000000, 0.0000158700000000, -0.0000127400000000 ] - [ -0.0001787700000000, -0.0000394100000000, 0.0001750800000000 ] - [ 0.0003334300000000, -0.0001902800000000, 0.0001324800000000 ] - [ -0.0000025900000000, 0.0000851700000000, -0.0000145900000000 ] - [ -0.0000142200000000, 0.0000109400000000, -0.0000046300000000 ] - [ 0.0002320100000000, -0.0003304600000000, 0.0002769200000000 ] - [ -0.0004511800000000, 0.0002840500000000, 0.0004051800000000 ] - [ 0.0000304000000000, 0.0001175500000000, 0.0000524000000000 ] - [ -0.0000142900000000, 0.0000142700000000, 0.0000448900000000 ] - [ 0.0000394100000000, 0.0001787700000000, 0.0001750800000000 ] - [ -0.0000851700000000, 0.0000025900000000, -0.0000145900000000 ] - [ 0.0001902800000000, -0.0003334300000000, 0.0001324800000000 ] - [ -0.0000109400000000, 0.0000142200000000, -0.0000046300000000 ] - [ -0.0025047600000000, -0.0017510400000000, -0.0014547700000000 ] - [ -0.0004140100000000, 0.0001062900000000, -0.0002850100000000 ] - [ 0.0000187200000000, 0.0001152600000000, -0.0000215100000000 ] - [ -0.0000158700000000, 0.0000103000000000, -0.0000127400000000 ] - [ 0.0003304600000000, -0.0002320100000000, 0.0002769200000000 ] - [ -0.0001175500000000, -0.0000304000000000, 0.0000524000000000 ] - [ -0.0002840500000000, 0.0004511800000000, 0.0004051800000000 ] - [ -0.0000142700000000, 0.0000142900000000, 0.0000448900000000 ] - [ -0.0003449100000000, 0.0003449100000000, -0.0002239100000000 ] - [ 0.0002313500000000, 0.0001875800000000, 0.0001983600000000 ] - [ -0.0001875800000000, -0.0002313500000000, 0.0001983600000000 ] - [ -0.0000881600000000, 0.0000881600000000, 0.0000820900000000 ] - [ -0.0003567000000000, 0.0003567000000000, 0.0006971700000000 ] - [ -0.0000367900000000, -0.0000391500000000, 0.0000241500000000 ] - [ 0.0000391500000000, 0.0000367900000000, 0.0000241500000000 ] - [ -0.0000316100000000, 0.0000316100000000, 0.0000497700000000 ] - [ -0.0003677200000000, 0.0003677200000000, 0.0003127100000000 ] - [ -0.0002880600000000, -0.0003125800000000, -0.0005357600000000 ] - [ 0.0003125800000000, 0.0002880600000000, -0.0005357600000000 ] - [ -0.0002355100000000, 0.0002355100000000, -0.0005026900000000 ] - [ -0.0001751600000000, 0.0001751600000000, 0.0001803000000000 ] - [ 0.0000216200000000, 0.0000818800000000, 0.0000545300000000 ] - [ -0.0000818800000000, -0.0000216200000000, 0.0000545300000000 ] - [ -0.0000282600000000, 0.0000282600000000, 0.0003068100000000 ] - [ -0.0211470900000000, 0.0211470900000000, -0.0292588200000000 ] - [ -0.0000825700000000, -0.0001021900000000, -0.0001624200000000 ] - [ 0.0001021900000000, 0.0000825700000000, -0.0001624200000000 ] - [ -0.0000678000000000, 0.0000678000000000, -0.0000595000000000 ] - [ 0.0147419400000000, -0.0147419400000000, -0.0221169200000000 ] - [ -0.0000606100000000, -0.0001093900000000, -0.0002837700000000 ] - [ 0.0001093900000000, 0.0000606100000000, -0.0002837700000000 ] - [ -0.0001343100000000, 0.0001343100000000, -0.0003419600000000 ] - [ -0.0002201900000000, 0.0002201900000000, 0.0026821700000000 ] - [ -0.0001113800000000, -0.0001048700000000, 0.0003103200000000 ] - [ 0.0001048700000000, 0.0001113800000000, 0.0003103200000000 ] - [ -0.0000879800000000, 0.0000879800000000, 0.0002166000000000 ] - [ -0.0004350300000000, 0.0004350300000000, -0.0001000400000000 ] - [ -0.0000335500000000, -0.0000389600000000, -0.0002802400000000 ] - [ 0.0000389600000000, 0.0000335500000000, -0.0002802400000000 ] - [ -0.0000412100000000, 0.0000412100000000, -0.0003311900000000 ] - [ -0.0000654100000000, 0.0000654100000000, -0.0008552200000000 ] - [ 0.0000426700000000, 0.0000505400000000, -0.0000339300000000 ] - [ -0.0000505400000000, -0.0000426700000000, -0.0000339300000000 ] - [ 0.0000111000000000, -0.0000111000000000, -0.0000163100000000 ] - [ 0.0061333300000000, -0.0061333300000000, 0.0630842900000000 ] - [ -0.0000943700000000, 0.0001992200000000, 0.0000824700000000 ] - [ -0.0001992200000000, 0.0000943700000000, 0.0000824700000000 ] - [ -0.0001004100000000, 0.0001004100000000, 0.0000459600000000 ] - [ -0.0002047900000000, -0.0003416600000000, -0.0007713100000000 ] - [ 0.0002730400000000, -0.0000306200000000, 0.0000313900000000 ] - [ -0.0000226100000000, -0.0000599700000000, -0.0000361700000000 ] - [ 0.0000161100000000, 0.0000103100000000, 0.0000128000000000 ] - [ 0.0001189300000000, 0.0001574200000000, -0.0001216900000000 ] - [ 0.0002638400000000, -0.0002638400000000, -0.0001835800000000 ] - [ 0.0003634900000000, -0.0003634900000000, 0.0001633700000000 ] - [ -0.0001574200000000, -0.0001189300000000, -0.0001216900000000 ] - [ -0.0001906700000000, -0.0002366000000000, -0.0001007100000000 ] - [ -0.0001018600000000, -0.0001688300000000, -0.0000630900000000 ] - [ -0.0019696900000000, 0.0004952900000000, -0.0015233700000000 ] - [ -0.0001303800000000, -0.0001051600000000, -0.0000090400000000 ] - [ -0.0001774000000000, -0.0001001900000000, -0.0000171900000000 ] - [ 0.0000515800000000, -0.0000912700000000, -0.0000043300000000 ] - [ 0.0006635500000000, -0.0035231300000000, -0.0027394200000000 ] - [ 0.0000708100000000, 0.0000179800000000, 0.0000266200000000 ] - [ -0.0004952900000000, 0.0019696900000000, -0.0015233700000000 ] - [ 0.0002366000000000, 0.0001906700000000, -0.0001007100000000 ] - [ 0.0001051600000000, 0.0001303800000000, -0.0000090400000000 ] - [ 0.0001688300000000, 0.0001018600000000, -0.0000630900000000 ] - [ 0.0002930600000000, -0.0002930600000000, 0.0001478500000000 ] - [ 0.0001874800000000, -0.0002135400000000, 0.0000718300000000 ] - [ 0.0002135400000000, -0.0001874800000000, 0.0000718300000000 ] - [ 0.0001641000000000, -0.0001641000000000, -0.0000060700000000 ] - [ -0.0002547900000000, -0.0002547400000000, 0.0000105900000000 ] - [ 0.0000401500000000, -0.0001754100000000, 0.0000071700000000 ] - [ -0.0000924200000000, -0.0002353600000000, 0.0001254300000000 ] - [ -0.0002242300000000, -0.0002286300000000, 0.0001251500000000 ] - [ 0.0000927000000000, -0.0001500500000000, 0.0001359800000000 ] - [ 0.0001916100000000, -0.0001916100000000, 0.0002591800000000 ] - [ 0.0006354800000000, -0.0006354800000000, -0.0002952200000000 ] - [ 0.0001500500000000, -0.0000927000000000, 0.0001359800000000 ] - [ -0.0001595700000000, 0.0001595700000000, -0.0003968600000000 ] - [ 0.0002849900000000, 0.0002175900000000, 0.0000183600000000 ] - [ -0.0002175900000000, -0.0002849900000000, 0.0000183600000000 ] - [ 0.0001840800000000, -0.0001840800000000, 0.0000262800000000 ] - [ 0.0000306200000000, -0.0002730400000000, 0.0000313900000000 ] - [ -0.0000103100000000, -0.0000161100000000, 0.0000128000000000 ] - [ 0.0003416600000000, 0.0002047900000000, -0.0007713100000000 ] - [ 0.0000599700000000, 0.0000226100000000, -0.0000361700000000 ] - [ -0.0001864600000000, 0.0002388200000000, 0.0000455600000000 ] - [ -0.0000929200000000, 0.0000929200000000, 0.0001101000000000 ] - [ -0.0002291700000000, 0.0002291700000000, 0.0001102500000000 ] - [ -0.0002388200000000, 0.0001864600000000, 0.0000455600000000 ] - [ -0.0000241200000000, -0.0000693100000000, -0.0000137300000000 ] - [ 0.0001365400000000, -0.0001365400000000, -0.0000429600000000 ] - [ -0.0001389300000000, 0.0001389300000000, -0.0015001300000000 ] - [ 0.0000693100000000, 0.0000241200000000, -0.0000137300000000 ] - [ 0.0035231300000000, -0.0006635500000000, -0.0027394200000000 ] - [ 0.0001001900000000, 0.0001774000000000, -0.0000171900000000 ] - [ -0.0000179800000000, -0.0000708100000000, 0.0000266200000000 ] - [ 0.0000912700000000, -0.0000515800000000, -0.0000043300000000 ] - [ 0.0001754100000000, -0.0000401500000000, 0.0000071700000000 ] - [ 0.0002286300000000, 0.0002242300000000, 0.0001251500000000 ] - [ 0.0002547400000000, 0.0002547900000000, 0.0000105900000000 ] - [ 0.0002353600000000, 0.0000924200000000, 0.0001254300000000 ]