# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a71dfc9-3702-4669-b02b-359a1cb5e968/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 K2CuSb / Cmcm (63) / materials id 10381](https://mdr.nims.go.jp/datasets/01414cd9-c841-442e-92ad-0bc65ad12106) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.242516090000000, -3.901970650000000, 0.000000000000000 ] # a - [ 5.242516090000000, 3.901970650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.179104310000000 ] # c points: - symbol: K # 1 coordinates: [ 0.010906010000000, 0.326186850000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.989093990000000, 0.673813150000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.326186850000000, 0.010906010000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.673813150000000, 0.989093990000000, 0.750000000000000 ] mass: 39.098300 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Sb # 7 coordinates: [ 0.250246950000000, 0.749753050000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.749753050000000, 0.250246950000000, 0.250000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.095374051584456, -0.128140379528483, 0.000000000000000 ] # a* - [ 0.095374051584456, 0.128140379528483, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161835753182163 ] # c*unit_cell: lattice: - [ 10.485032179999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.803941300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.179104310000000 ] # c points: - symbol: K # 1 coordinates: [ 0.168546430000000, 0.157640420000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.831453570000000, 0.842359580000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.168546430000000, 0.842359580000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.831453570000000, 0.157640420000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.668546430000000, 0.657640420000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.331453570000000, 0.342359580000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.668546430000000, 0.342359580000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.331453570000000, 0.657640420000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Cu # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Sb # 13 coordinates: [ 0.500000000000000, 0.249753050000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.750246950000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.000000000000000, 0.749753050000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.000000000000000, 0.250246950000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 14supercell: lattice: - [ 20.970064359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.607882600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.358208619999999 ] # c points: - symbol: K # 1 coordinates: [ 0.084273215000000, 0.078820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.584273215000000, 0.078820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.084273215000000, 0.578820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.584273215000000, 0.578820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.084273215000000, 0.078820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.584273215000000, 0.078820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.084273215000000, 0.578820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.584273215000000, 0.578820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.415726785000000, 0.421179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.915726785000000, 0.421179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.415726785000000, 0.921179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.915726785000000, 0.921179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.415726785000000, 0.421179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.915726785000000, 0.421179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.415726785000000, 0.921179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.915726785000000, 0.921179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.084273215000000, 0.421179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.584273215000000, 0.421179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.084273215000000, 0.921179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.584273215000000, 0.921179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.084273215000000, 0.421179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.584273215000000, 0.421179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.084273215000000, 0.921179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.584273215000000, 0.921179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.415726785000000, 0.078820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.915726785000000, 0.078820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.415726785000000, 0.578820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.915726785000000, 0.578820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.415726785000000, 0.078820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.915726785000000, 0.078820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.415726785000000, 0.578820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.915726785000000, 0.578820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 33 coordinates: [ 0.334273215000000, 0.328820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 34 coordinates: [ 0.834273215000000, 0.328820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 35 coordinates: [ 0.334273215000000, 0.828820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 36 coordinates: [ 0.834273215000000, 0.828820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 37 coordinates: [ 0.334273215000000, 0.328820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 38 coordinates: [ 0.834273215000000, 0.328820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 39 coordinates: [ 0.334273215000000, 0.828820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 40 coordinates: [ 0.834273215000000, 0.828820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 41 coordinates: [ 0.165726785000000, 0.171179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 42 coordinates: [ 0.665726785000000, 0.171179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 43 coordinates: [ 0.165726785000000, 0.671179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 44 coordinates: [ 0.665726785000000, 0.671179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 45 coordinates: [ 0.165726785000000, 0.171179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 46 coordinates: [ 0.665726785000000, 0.171179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 47 coordinates: [ 0.165726785000000, 0.671179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 48 coordinates: [ 0.665726785000000, 0.671179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 49 coordinates: [ 0.334273215000000, 0.171179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 50 coordinates: [ 0.834273215000000, 0.171179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 51 coordinates: [ 0.334273215000000, 0.671179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 52 coordinates: [ 0.834273215000000, 0.671179790000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 53 coordinates: [ 0.334273215000000, 0.171179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 54 coordinates: [ 0.834273215000000, 0.171179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 55 coordinates: [ 0.334273215000000, 0.671179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 56 coordinates: [ 0.834273215000000, 0.671179790000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 57 coordinates: [ 0.165726785000000, 0.328820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 58 coordinates: [ 0.665726785000000, 0.328820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 59 coordinates: [ 0.165726785000000, 0.828820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 60 coordinates: [ 0.665726785000000, 0.828820210000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 61 coordinates: [ 0.165726785000000, 0.328820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 62 coordinates: [ 0.665726785000000, 0.328820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 63 coordinates: [ 0.165726785000000, 0.828820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 64 coordinates: [ 0.665726785000000, 0.828820210000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: Cu # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Sb # 97 coordinates: [ 0.250000000000000, 0.124876525000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.750000000000000, 0.124876525000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.250000000000000, 0.624876525000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.750000000000000, 0.624876525000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.250000000000000, 0.124876525000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.750000000000000, 0.124876525000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.250000000000000, 0.624876525000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.750000000000000, 0.624876525000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.250000000000000, 0.375123475000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.750000000000000, 0.375123475000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.250000000000000, 0.875123475000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.750000000000000, 0.875123475000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.250000000000000, 0.375123475000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.750000000000000, 0.375123475000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.250000000000000, 0.875123475000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.750000000000000, 0.875123475000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.000000000000000, 0.374876525000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 114 coordinates: [ 0.500000000000000, 0.374876525000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 115 coordinates: [ 0.000000000000000, 0.874876525000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 116 coordinates: [ 0.500000000000000, 0.874876525000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 117 coordinates: [ 0.000000000000000, 0.374876525000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 118 coordinates: [ 0.500000000000000, 0.374876525000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 119 coordinates: [ 0.000000000000000, 0.874876525000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 120 coordinates: [ 0.500000000000000, 0.874876525000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 121 coordinates: [ 0.000000000000000, 0.125123475000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 122 coordinates: [ 0.500000000000000, 0.125123475000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 123 coordinates: [ 0.000000000000000, 0.625123475000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 124 coordinates: [ 0.500000000000000, 0.625123475000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 125 coordinates: [ 0.000000000000000, 0.125123475000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 126 coordinates: [ 0.500000000000000, 0.125123475000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 127 coordinates: [ 0.000000000000000, 0.625123475000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 128 coordinates: [ 0.500000000000000, 0.625123475000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.148861570000000, -0.074755800000000, 0.000000000000000 ] - [ -0.234509380000000, 1.140543840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.056079620000000 ]- # 2 (K) - [ 1.148861570000000, -0.074755800000000, 0.000000000000000 ] - [ -0.234509380000000, 1.140543840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.056079620000000 ]- # 3 (K) - [ 1.148861570000000, 0.074755800000000, 0.000000000000000 ] - [ 0.234509380000000, 1.140543840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.056079620000000 ]- # 4 (K) - [ 1.148861570000000, 0.074755800000000, 0.000000000000000 ] - [ 0.234509380000000, 1.140543840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.056079620000000 ]- # 5 (Cu) - [ -0.751546900000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.355244680000000, 0.794880910000000 ] - [ -0.000000000000000, 1.367579230000000, 0.324216980000000 ]- # 6 (Cu) - [ -0.751546900000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.355244680000000, -0.794880910000000 ] - [ 0.000000000000000, -1.367579230000000, 0.324216980000000 ]- # 7 (Sb) - [ -1.546176250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.636332360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.436376210000000 ]- # 8 (Sb) - [ -1.546176250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.636332360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.436376210000000 ]dielectric_constant: - [ 5.765505020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.990410630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.023412940000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0194589100000000, -0.0034274100000000, 0.0000000000000000 ] - [ -0.0007835800000000, -0.0006197100000000, 0.0000000000000000 ] - [ -0.0011696500000000, -0.0006098200000000, 0.0000000000000000 ] - [ -0.0008145900000000, -0.0006371400000000, 0.0000000000000000 ] - [ -0.0012325700000000, -0.0005446100000000, 0.0000000000000000 ] - [ -0.0008131200000000, -0.0006267100000000, 0.0000000000000000 ] - [ -0.0011428600000000, -0.0006734100000000, 0.0000000000000000 ] - [ -0.0008134800000000, -0.0006355100000000, 0.0000000000000000 ] - [ 0.0009534800000000, 0.0006316700000000, -0.0000014800000000 ] - [ 0.0010678100000000, 0.0005345500000000, 0.0000312300000000 ] - [ 0.0011471900000000, 0.0005840500000000, -0.0000540400000000 ] - [ 0.0010726700000000, 0.0007511400000000, 0.0001678400000000 ] - [ 0.0009534800000000, 0.0006316700000000, 0.0000014800000000 ] - [ 0.0010678100000000, 0.0005345500000000, -0.0000312300000000 ] - [ 0.0011471900000000, 0.0005840500000000, 0.0000540400000000 ] - [ 0.0010726700000000, 0.0007511400000000, -0.0001678400000000 ] - [ -0.0012091100000000, 0.0005469800000000, 0.0000157600000000 ] - [ -0.0008139700000000, 0.0006309800000000, -0.0000016200000000 ] - [ -0.0017800300000000, 0.0005203100000000, -0.0001438300000000 ] - [ -0.0007968800000000, 0.0006310600000000, 0.0000030000000000 ] - [ -0.0012091100000000, 0.0005469800000000, -0.0000157600000000 ] - [ -0.0008139700000000, 0.0006309800000000, 0.0000016200000000 ] - [ -0.0017800300000000, 0.0005203100000000, 0.0001438300000000 ] - [ -0.0007968800000000, 0.0006310600000000, -0.0000030000000000 ] - [ 0.0011916500000000, -0.0005468600000000, 0.0000000000000000 ] - [ 0.0065441800000000, -0.0007226100000000, 0.0000000000000000 ] - [ 0.0009468000000000, -0.0006330900000000, 0.0000000000000000 ] - [ 0.0010501100000000, -0.0006272600000000, 0.0000000000000000 ] - [ 0.0010296400000000, -0.0005984800000000, 0.0000000000000000 ] - [ 0.0010651600000000, -0.0005724800000000, 0.0000000000000000 ] - [ 0.0009581100000000, -0.0006344400000000, 0.0000000000000000 ] - [ 0.0009935400000000, -0.0006779000000000, 0.0000000000000000 ] - [ -0.0007669300000000, -0.0004851600000000, 0.0000000000000000 ] - [ -0.0007506900000000, -0.0006697300000000, 0.0000000000000000 ] - [ -0.0007507200000000, -0.0008694400000000, 0.0000000000000000 ] - [ -0.0007675400000000, -0.0005776800000000, 0.0000000000000000 ] - [ -0.0008586300000000, -0.0005927300000000, 0.0000000000000000 ] - [ -0.0007816300000000, -0.0006228100000000, 0.0000000000000000 ] - [ -0.0007814500000000, -0.0006684500000000, 0.0000000000000000 ] - [ -0.0008585500000000, -0.0006264700000000, 0.0000000000000000 ] - [ 0.0009630500000000, 0.0014844800000000, -0.0017327700000000 ] - [ 0.0010124800000000, 0.0006162600000000, 0.0000243200000000 ] - [ 0.0006618200000000, 0.0005443800000000, 0.0000346900000000 ] - [ 0.0010064500000000, 0.0006169700000000, -0.0000019800000000 ] - [ 0.0009630500000000, 0.0014844800000000, 0.0017327700000000 ] - [ 0.0010124800000000, 0.0006162600000000, -0.0000243200000000 ] - [ 0.0006618200000000, 0.0005443800000000, -0.0000346900000000 ] - [ 0.0010064500000000, 0.0006169700000000, 0.0000019800000000 ] - [ -0.0007267900000000, 0.0007597600000000, -0.0001117500000000 ] - [ -0.0007270700000000, 0.0006131700000000, 0.0000755000000000 ] - [ -0.0008324800000000, 0.0005262500000000, 0.0000215200000000 ] - [ -0.0008325500000000, 0.0006262400000000, 0.0000075200000000 ] - [ -0.0007267900000000, 0.0007597600000000, 0.0001117500000000 ] - [ -0.0007270700000000, 0.0006131700000000, -0.0000755000000000 ] - [ -0.0008324800000000, 0.0005262500000000, -0.0000215200000000 ] - [ -0.0008325500000000, 0.0006262400000000, -0.0000075200000000 ] - [ 0.0007610500000000, 0.0003628800000000, 0.0000000000000000 ] - [ 0.0010113500000000, -0.0006385000000000, 0.0000000000000000 ] - [ 0.0007607300000000, -0.0017171100000000, 0.0000000000000000 ] - [ 0.0010115200000000, -0.0006048000000000, 0.0000000000000000 ] - [ 0.0006214200000000, -0.0006179600000000, 0.0000000000000000 ] - [ 0.0010051400000000, -0.0006135500000000, 0.0000000000000000 ] - [ 0.0006210600000000, -0.0006755900000000, 0.0000000000000000 ] - [ 0.0010050300000000, -0.0006202900000000, 0.0000000000000000 ] - [ -0.0001650800000000, -0.0005901800000000, -0.0005119700000000 ] - [ -0.0000973700000000, 0.0000334600000000, 0.0000275800000000 ] - [ 0.0000461700000000, 0.0000011600000000, 0.0000217800000000 ] - [ -0.0000596600000000, -0.0000021000000000, -0.0000081200000000 ] - [ 0.0000316800000000, 0.0001157500000000, 0.0000467300000000 ] - [ -0.0000583000000000, -0.0000061700000000, 0.0000026000000000 ] - [ 0.0000469600000000, 0.0000044300000000, -0.0000006500000000 ] - [ -0.0000594900000000, -0.0000056200000000, -0.0000081500000000 ] - [ 0.0000316800000000, 0.0001157500000000, -0.0000467300000000 ] - [ -0.0000583000000000, -0.0000061700000000, -0.0000026000000000 ] - [ 0.0000469600000000, 0.0000044300000000, 0.0000006500000000 ] - [ -0.0000594900000000, -0.0000056200000000, 0.0000081500000000 ] - [ -0.0001650800000000, -0.0005901800000000, 0.0005119700000000 ] - [ -0.0000973700000000, 0.0000334600000000, -0.0000275800000000 ] - [ 0.0000461700000000, 0.0000011600000000, -0.0000217800000000 ] - [ -0.0000596600000000, -0.0000021000000000, 0.0000081200000000 ] - [ 0.0007207000000000, -0.0009224600000000, 0.0002527600000000 ] - [ -0.0000660000000000, 0.0000048000000000, 0.0000164200000000 ] - [ 0.0002275800000000, 0.0000684500000000, 0.0001126900000000 ] - [ -0.0000700500000000, -0.0000117400000000, -0.0000209500000000 ] - [ 0.0002939100000000, -0.0000226600000000, -0.0000780700000000 ] - [ -0.0000675100000000, 0.0000140000000000, 0.0000145900000000 ] - [ 0.0000649700000000, -0.0000473800000000, -0.0000118800000000 ] - [ -0.0000658700000000, -0.0000049900000000, -0.0000137700000000 ] - [ 0.0002939100000000, -0.0000226600000000, 0.0000780700000000 ] - [ -0.0000675100000000, 0.0000140000000000, -0.0000145900000000 ] - [ 0.0000649700000000, -0.0000473800000000, 0.0000118800000000 ] - [ -0.0000658700000000, -0.0000049900000000, 0.0000137700000000 ] - [ 0.0007207000000000, -0.0009224600000000, -0.0002527600000000 ] - [ -0.0000660000000000, 0.0000048000000000, -0.0000164200000000 ] - [ 0.0002275800000000, 0.0000684500000000, -0.0001126900000000 ] - [ -0.0000700500000000, -0.0000117400000000, 0.0000209500000000 ] - [ 0.0073823100000000, 0.0103870100000000, 0.0000000000000000 ] - [ -0.0003912900000000, 0.0080451700000000, 0.0000000000000000 ] - [ 0.0001083600000000, 0.0081261500000000, 0.0000000000000000 ] - [ -0.0001200400000000, 0.0080488000000000, 0.0000000000000000 ] - [ 0.0001306600000000, 0.0078733700000000, 0.0000000000000000 ] - [ -0.0001263600000000, 0.0080298800000000, 0.0000000000000000 ] - [ 0.0001051700000000, 0.0081361500000000, 0.0000000000000000 ] - [ -0.0001115700000000, 0.0080605500000000, 0.0000000000000000 ] - [ 0.0001045400000000, -0.0082118000000000, 0.0000773000000000 ] - [ -0.0001437400000000, -0.0080147200000000, -0.0000131400000000 ] - [ 0.0000258900000000, -0.0074954200000000, 0.0004310800000000 ] - [ -0.0001215000000000, -0.0080774800000000, -0.0000349500000000 ] - [ 0.0001045400000000, -0.0082118000000000, -0.0000773000000000 ] - [ -0.0001437400000000, -0.0080147200000000, 0.0000131400000000 ] - [ 0.0000258900000000, -0.0074954200000000, -0.0004310800000000 ] - [ -0.0001215000000000, -0.0080774800000000, 0.0000349500000000 ] - [ 0.0001319900000000, 0.0084210100000000, 0.0000000000000000 ] - [ -0.0001194400000000, 0.0079943700000000, 0.0000000000000000 ] - [ 0.0013157600000000, 0.0095786600000000, 0.0000000000000000 ] - [ -0.0001961900000000, 0.0080948100000000, 0.0000000000000000 ] - [ -0.0000260400000000, 0.0083989100000000, 0.0000000000000000 ] - [ -0.0000822100000000, 0.0080011400000000, 0.0000000000000000 ] - [ 0.0001625500000000, 0.0080087800000000, 0.0000000000000000 ] - [ -0.0001725600000000, 0.0080569400000000, 0.0000000000000000 ] - [ 0.0014840200000000, -0.0083861400000000, 0.0018894200000000 ] - [ -0.0001999100000000, -0.0080775800000000, 0.0000330100000000 ] - [ 0.0000526300000000, -0.0081095400000000, -0.0001676400000000 ] - [ -0.0001020000000000, -0.0079928000000000, 0.0000040600000000 ] - [ 0.0014840200000000, -0.0083861400000000, -0.0018894200000000 ] - [ -0.0001999100000000, -0.0080775800000000, -0.0000330100000000 ] - [ 0.0000526300000000, -0.0081095400000000, 0.0001676400000000 ] - [ -0.0001020000000000, -0.0079928000000000, -0.0000040600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0174997500000000, 0.0020946500000000, 0.0000000000000000 ] - [ -0.0010356800000000, -0.0006270300000000, 0.0000000000000000 ] - [ -0.0006503700000000, -0.0006360000000000, 0.0000000000000000 ] - [ -0.0010047200000000, -0.0006089300000000, 0.0000000000000000 ] - [ -0.0005896200000000, -0.0007010800000000, 0.0000000000000000 ] - [ -0.0010059100000000, -0.0006189900000000, 0.0000000000000000 ] - [ -0.0006772000000000, -0.0005731200000000, 0.0000000000000000 ] - [ -0.0010055600000000, -0.0006110900000000, 0.0000000000000000 ] - [ 0.0008658800000000, 0.0006145100000000, 0.0000014700000000 ] - [ 0.0007521000000000, 0.0007112500000000, -0.0000320200000000 ] - [ 0.0006739100000000, 0.0006625300000000, 0.0000544400000000 ] - [ 0.0007460900000000, 0.0004935700000000, -0.0001693200000000 ] - [ 0.0008658800000000, 0.0006145100000000, -0.0000014700000000 ] - [ 0.0007521000000000, 0.0007112500000000, 0.0000320200000000 ] - [ 0.0006739100000000, 0.0006625300000000, -0.0000544400000000 ] - [ 0.0007460900000000, 0.0004935700000000, 0.0001693200000000 ] - [ -0.0006109000000000, 0.0006994800000000, -0.0000167200000000 ] - [ -0.0010051900000000, 0.0006151400000000, 0.0000012600000000 ] - [ -0.0000415100000000, 0.0007316900000000, 0.0001514700000000 ] - [ -0.0010221200000000, 0.0006153800000000, -0.0000025800000000 ] - [ -0.0006109000000000, 0.0006994800000000, 0.0000167200000000 ] - [ -0.0010051900000000, 0.0006151400000000, -0.0000012600000000 ] - [ -0.0000415100000000, 0.0007316900000000, -0.0001514700000000 ] - [ -0.0010221200000000, 0.0006153800000000, 0.0000025800000000 ] - [ 0.0006295900000000, -0.0006981800000000, 0.0000000000000000 ] - [ -0.0048065600000000, -0.0005220000000000, 0.0000000000000000 ] - [ 0.0008730900000000, -0.0006135400000000, 0.0000000000000000 ] - [ 0.0007692700000000, -0.0006174100000000, 0.0000000000000000 ] - [ 0.0007910700000000, -0.0006472600000000, 0.0000000000000000 ] - [ 0.0007542500000000, -0.0006728600000000, 0.0000000000000000 ] - [ 0.0008610400000000, -0.0006119700000000, 0.0000000000000000 ] - [ 0.0008266600000000, -0.0005687700000000, 0.0000000000000000 ] - [ -0.0010514900000000, -0.0007621400000000, 0.0000000000000000 ] - [ -0.0010689100000000, -0.0005762200000000, 0.0000000000000000 ] - [ -0.0010672900000000, -0.0003774700000000, 0.0000000000000000 ] - [ -0.0010522000000000, -0.0006691400000000, 0.0000000000000000 ] - [ -0.0009600300000000, -0.0006531900000000, 0.0000000000000000 ] - [ -0.0010374800000000, -0.0006239900000000, 0.0000000000000000 ] - [ -0.0010374400000000, -0.0005788700000000, 0.0000000000000000 ] - [ -0.0009606700000000, -0.0006200000000000, 0.0000000000000000 ] - [ 0.0008500300000000, -0.0002356200000000, 0.0017274500000000 ] - [ 0.0008072100000000, 0.0006302400000000, -0.0000250200000000 ] - [ 0.0011565400000000, 0.0007010500000000, -0.0000354700000000 ] - [ 0.0008136900000000, 0.0006294600000000, 0.0000023200000000 ] - [ 0.0008500300000000, -0.0002356200000000, -0.0017274500000000 ] - [ 0.0008072100000000, 0.0006302400000000, 0.0000250200000000 ] - [ 0.0011565400000000, 0.0007010500000000, 0.0000354700000000 ] - [ 0.0008136900000000, 0.0006294600000000, -0.0000023200000000 ] - [ -0.0010911800000000, 0.0004873600000000, 0.0001136200000000 ] - [ -0.0010921800000000, 0.0006335900000000, -0.0000769400000000 ] - [ -0.0009864400000000, 0.0007192500000000, -0.0000220300000000 ] - [ -0.0009869400000000, 0.0006202700000000, -0.0000069700000000 ] - [ -0.0010911800000000, 0.0004873600000000, -0.0001136200000000 ] - [ -0.0010921800000000, 0.0006335900000000, 0.0000769400000000 ] - [ -0.0009864400000000, 0.0007192500000000, 0.0000220300000000 ] - [ -0.0009869400000000, 0.0006202700000000, 0.0000069700000000 ] - [ 0.0010562600000000, -0.0016063800000000, 0.0000000000000000 ] - [ 0.0008083200000000, -0.0006074200000000, 0.0000000000000000 ] - [ 0.0010542900000000, 0.0004687500000000, 0.0000000000000000 ] - [ 0.0008085700000000, -0.0006415400000000, 0.0000000000000000 ] - [ 0.0011965700000000, -0.0006274500000000, 0.0000000000000000 ] - [ 0.0008148700000000, -0.0006330100000000, 0.0000000000000000 ] - [ 0.0011969800000000, -0.0005716300000000, 0.0000000000000000 ] - [ 0.0008149200000000, -0.0006262800000000, 0.0000000000000000 ] - [ 0.0001740100000000, 0.0005846400000000, 0.0005062600000000 ] - [ 0.0000978900000000, -0.0000340900000000, -0.0000272100000000 ] - [ -0.0000460400000000, -0.0000004100000000, -0.0000216500000000 ] - [ 0.0000594800000000, 0.0000016700000000, 0.0000073000000000 ] - [ -0.0000316000000000, -0.0001146100000000, -0.0000463500000000 ] - [ 0.0000581800000000, 0.0000061900000000, -0.0000032900000000 ] - [ -0.0000470200000000, -0.0000058100000000, 0.0000004100000000 ] - [ 0.0000595900000000, 0.0000065100000000, 0.0000090400000000 ] - [ -0.0000316000000000, -0.0001146100000000, 0.0000463500000000 ] - [ 0.0000581800000000, 0.0000061900000000, 0.0000032900000000 ] - [ -0.0000470200000000, -0.0000058100000000, -0.0000004100000000 ] - [ 0.0000595900000000, 0.0000065100000000, -0.0000090400000000 ] - [ 0.0001740100000000, 0.0005846400000000, -0.0005062600000000 ] - [ 0.0000978900000000, -0.0000340900000000, 0.0000272100000000 ] - [ -0.0000460400000000, -0.0000004100000000, 0.0000216500000000 ] - [ 0.0000594800000000, 0.0000016700000000, -0.0000073000000000 ] - [ -0.0007243900000000, 0.0009362900000000, -0.0002605900000000 ] - [ 0.0000662600000000, -0.0000040200000000, -0.0000159000000000 ] - [ -0.0002308500000000, -0.0000687900000000, -0.0001102800000000 ] - [ 0.0000699600000000, 0.0000112200000000, 0.0000208300000000 ] - [ -0.0002978100000000, 0.0000176000000000, 0.0000801800000000 ] - [ 0.0000682700000000, -0.0000145300000000, -0.0000151100000000 ] - [ -0.0000644700000000, 0.0000472700000000, 0.0000123300000000 ] - [ 0.0000655100000000, 0.0000057000000000, 0.0000138600000000 ] - [ -0.0002978100000000, 0.0000176000000000, -0.0000801800000000 ] - [ 0.0000682700000000, -0.0000145300000000, 0.0000151100000000 ] - [ -0.0000644700000000, 0.0000472700000000, -0.0000123300000000 ] - [ 0.0000655100000000, 0.0000057000000000, -0.0000138600000000 ] - [ -0.0007243900000000, 0.0009362900000000, 0.0002605900000000 ] - [ 0.0000662600000000, -0.0000040200000000, 0.0000159000000000 ] - [ -0.0002308500000000, -0.0000687900000000, 0.0001102800000000 ] - [ 0.0000699600000000, 0.0000112200000000, -0.0000208300000000 ] - [ -0.0071265600000000, 0.0057483700000000, 0.0000000000000000 ] - [ 0.0003940600000000, 0.0080245800000000, 0.0000000000000000 ] - [ -0.0001080200000000, 0.0079419900000000, 0.0000000000000000 ] - [ 0.0001191700000000, 0.0080238400000000, 0.0000000000000000 ] - [ -0.0001303400000000, 0.0081906000000000, 0.0000000000000000 ] - [ 0.0001251100000000, 0.0080449300000000, 0.0000000000000000 ] - [ -0.0001045000000000, 0.0079401300000000, 0.0000000000000000 ] - [ 0.0001111200000000, 0.0080110400000000, 0.0000000000000000 ] - [ -0.0001038900000000, -0.0078594200000000, -0.0000747700000000 ] - [ 0.0001428100000000, -0.0080569200000000, 0.0000125300000000 ] - [ -0.0000252900000000, -0.0085691400000000, -0.0004298900000000 ] - [ 0.0001209400000000, -0.0079952700000000, 0.0000369500000000 ] - [ -0.0001038900000000, -0.0078594200000000, 0.0000747700000000 ] - [ 0.0001428100000000, -0.0080569200000000, -0.0000125300000000 ] - [ -0.0000252900000000, -0.0085691400000000, 0.0004298900000000 ] - [ 0.0001209400000000, -0.0079952700000000, -0.0000369500000000 ] - [ -0.0001332400000000, 0.0076433000000000, 0.0000000000000000 ] - [ 0.0001194300000000, 0.0080770000000000, 0.0000000000000000 ] - [ -0.0013241000000000, 0.0064584500000000, 0.0000000000000000 ] - [ 0.0001958800000000, 0.0079768400000000, 0.0000000000000000 ] - [ 0.0000287200000000, 0.0076780900000000, 0.0000000000000000 ] - [ 0.0000817300000000, 0.0080709100000000, 0.0000000000000000 ] - [ -0.0001623400000000, 0.0080619700000000, 0.0000000000000000 ] - [ 0.0001721400000000, 0.0080122500000000, 0.0000000000000000 ] - [ -0.0014923200000000, -0.0076716500000000, -0.0019214600000000 ] - [ 0.0002001800000000, -0.0079938500000000, -0.0000337000000000 ] - [ -0.0000511000000000, -0.0079624900000000, 0.0001659200000000 ] - [ 0.0001014200000000, -0.0080776000000000, -0.0000050700000000 ] - [ -0.0014923200000000, -0.0076716500000000, 0.0019214600000000 ] - [ 0.0002001800000000, -0.0079938500000000, 0.0000337000000000 ] - [ -0.0000511000000000, -0.0079624900000000, -0.0001659200000000 ] - [ 0.0001014200000000, -0.0080776000000000, 0.0000050700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0036224100000000, -0.0122311600000000, 0.0000000000000000 ] - [ -0.0009039800000000, -0.0006310800000000, 0.0000000000000000 ] - [ -0.0008943000000000, -0.0003180900000000, 0.0000000000000000 ] - [ -0.0009213700000000, -0.0006191200000000, 0.0000000000000000 ] - [ -0.0008294600000000, -0.0007019800000000, 0.0000000000000000 ] - [ -0.0009112500000000, -0.0006409500000000, 0.0000000000000000 ] - [ -0.0009575800000000, -0.0005825600000000, 0.0000000000000000 ] - [ -0.0009198500000000, -0.0006092700000000, 0.0000000000000000 ] - [ 0.0009161300000000, 0.0006307500000000, 0.0000074000000000 ] - [ 0.0008190800000000, 0.0007888500000000, -0.0001865700000000 ] - [ 0.0008681300000000, 0.0005972800000000, -0.0000235000000000 ] - [ 0.0010357900000000, 0.0004980800000000, 0.0002165100000000 ] - [ 0.0009161300000000, 0.0006307500000000, -0.0000074000000000 ] - [ 0.0008190800000000, 0.0007888500000000, 0.0001865700000000 ] - [ 0.0008681300000000, 0.0005972800000000, 0.0000235000000000 ] - [ 0.0010357900000000, 0.0004980800000000, -0.0002165100000000 ] - [ -0.0008313900000000, 0.0007929600000000, -0.0001568400000000 ] - [ -0.0009153800000000, 0.0006312600000000, 0.0000044300000000 ] - [ -0.0008018500000000, 0.0014047500000000, 0.0018614300000000 ] - [ -0.0009154100000000, 0.0006155100000000, -0.0000059900000000 ] - [ -0.0008313900000000, 0.0007929600000000, 0.0001568400000000 ] - [ -0.0009153800000000, 0.0006312600000000, -0.0000044300000000 ] - [ -0.0008018500000000, 0.0014047500000000, -0.0018614300000000 ] - [ -0.0009154100000000, 0.0006155100000000, 0.0000059900000000 ] - [ 0.0008315600000000, -0.0006104900000000, 0.0000000000000000 ] - [ 0.0010155200000000, -0.0017488000000000, 0.0000000000000000 ] - [ 0.0009173800000000, -0.0006136400000000, 0.0000000000000000 ] - [ 0.0009120000000000, -0.0003198400000000, 0.0000000000000000 ] - [ 0.0008830300000000, -0.0006541600000000, 0.0000000000000000 ] - [ 0.0008570800000000, -0.0006504600000000, 0.0000000000000000 ] - [ 0.0009187200000000, -0.0006021600000000, 0.0000000000000000 ] - [ 0.0009622000000000, -0.0005822200000000, 0.0000000000000000 ] - [ -0.0008614800000000, -0.0006270500000000, 0.0000000000000000 ] - [ -0.0011535100000000, -0.0006332800000000, 0.0000000000000000 ] - [ -0.0009542500000000, -0.0006331200000000, 0.0000000000000000 ] - [ -0.0007687700000000, -0.0006267600000000, 0.0000000000000000 ] - [ -0.0009112100000000, -0.0006370700000000, 0.0000000000000000 ] - [ -0.0009521400000000, -0.0006097300000000, 0.0000000000000000 ] - [ -0.0009070800000000, -0.0006097100000000, 0.0000000000000000 ] - [ -0.0008770500000000, -0.0006366600000000, 0.0000000000000000 ] - [ 0.0017673700000000, 0.0005531400000000, -0.0013952700000000 ] - [ 0.0009006000000000, 0.0006118700000000, 0.0000039000000000 ] - [ 0.0008289800000000, 0.0007079600000000, 0.0000424000000000 ] - [ 0.0009013500000000, 0.0006375800000000, -0.0000031800000000 ] - [ 0.0017673700000000, 0.0005531400000000, 0.0013952700000000 ] - [ 0.0009006000000000, 0.0006118700000000, -0.0000039000000000 ] - [ 0.0008289800000000, 0.0007079600000000, -0.0000424000000000 ] - [ 0.0009013500000000, 0.0006375800000000, 0.0000031800000000 ] - [ -0.0008975500000000, 0.0005913300000000, 0.0000110100000000 ] - [ -0.0010435700000000, 0.0005910900000000, -0.0000324700000000 ] - [ -0.0009106900000000, 0.0006793700000000, -0.0000061500000000 ] - [ -0.0008108100000000, 0.0006792100000000, 0.0000369100000000 ] - [ -0.0008975500000000, 0.0005913300000000, -0.0000110100000000 ] - [ -0.0010435700000000, 0.0005910900000000, 0.0000324700000000 ] - [ -0.0009106900000000, 0.0006793700000000, 0.0000061500000000 ] - [ -0.0008108100000000, 0.0006792100000000, -0.0000369100000000 ] - [ 0.0020067000000000, 0.0010963200000000, 0.0000000000000000 ] - [ 0.0008890200000000, -0.0006228800000000, 0.0000000000000000 ] - [ -0.0000709500000000, 0.0010763800000000, 0.0000000000000000 ] - [ 0.0009228400000000, -0.0006230100000000, 0.0000000000000000 ] - [ 0.0009595000000000, -0.0005961700000000, 0.0000000000000000 ] - [ 0.0009046800000000, -0.0006234600000000, 0.0000000000000000 ] - [ 0.0009023700000000, -0.0005961800000000, 0.0000000000000000 ] - [ 0.0008979400000000, -0.0006232300000000, 0.0000000000000000 ] - [ -0.0000294300000000, -0.0000220300000000, -0.0001664800000000 ] - [ 0.0000009900000000, -0.0000026800000000, -0.0000342400000000 ] - [ -0.0000175800000000, 0.0000083300000000, 0.0000648800000000 ] - [ 0.0000125800000000, 0.0000070700000000, 0.0000365900000000 ] - [ 0.0000173900000000, -0.0000641400000000, -0.0000746600000000 ] - [ -0.0000014400000000, -0.0000229000000000, -0.0000238700000000 ] - [ -0.0000430500000000, 0.0000293700000000, 0.0000386900000000 ] - [ 0.0000115700000000, 0.0000164300000000, 0.0000220400000000 ] - [ 0.0000173900000000, -0.0000641400000000, 0.0000746600000000 ] - [ -0.0000014400000000, -0.0000229000000000, 0.0000238700000000 ] - [ -0.0000430500000000, 0.0000293700000000, -0.0000386900000000 ] - [ 0.0000115700000000, 0.0000164300000000, -0.0000220400000000 ] - [ -0.0000294300000000, -0.0000220300000000, 0.0001664800000000 ] - [ 0.0000009900000000, -0.0000026800000000, 0.0000342400000000 ] - [ -0.0000175800000000, 0.0000083300000000, -0.0000648800000000 ] - [ 0.0000125800000000, 0.0000070700000000, -0.0000365900000000 ] - [ -0.0007845100000000, 0.0011530600000000, -0.0008445900000000 ] - [ 0.0000052800000000, -0.0000005900000000, -0.0000027400000000 ] - [ 0.0000335700000000, 0.0003885100000000, 0.0001970700000000 ] - [ 0.0000056400000000, -0.0000003900000000, 0.0000021300000000 ] - [ -0.0001410500000000, 0.0000512400000000, 0.0001563900000000 ] - [ -0.0000018600000000, -0.0000006000000000, -0.0000064300000000 ] - [ -0.0000282800000000, -0.0000434700000000, -0.0000052800000000 ] - [ 0.0000125500000000, 0.0000050500000000, 0.0000093800000000 ] - [ -0.0001410500000000, 0.0000512400000000, -0.0001563900000000 ] - [ -0.0000018600000000, -0.0000006000000000, 0.0000064300000000 ] - [ -0.0000282800000000, -0.0000434700000000, 0.0000052800000000 ] - [ 0.0000125500000000, 0.0000050500000000, -0.0000093800000000 ] - [ -0.0007845100000000, 0.0011530600000000, 0.0008445900000000 ] - [ 0.0000052800000000, -0.0000005900000000, 0.0000027400000000 ] - [ 0.0000335700000000, 0.0003885100000000, -0.0001970700000000 ] - [ 0.0000056400000000, -0.0000003900000000, -0.0000021300000000 ] - [ 0.0012365300000000, 0.0090114200000000, 0.0000000000000000 ] - [ 0.0000438100000000, 0.0081319600000000, 0.0000000000000000 ] - [ 0.0000424000000000, 0.0078523300000000, 0.0000000000000000 ] - [ -0.0000205500000000, 0.0079233000000000, 0.0000000000000000 ] - [ -0.0001266200000000, 0.0082242300000000, 0.0000000000000000 ] - [ 0.0000770100000000, 0.0080958900000000, 0.0000000000000000 ] - [ 0.0000469300000000, 0.0079172900000000, 0.0000000000000000 ] - [ -0.0000362500000000, 0.0079815700000000, 0.0000000000000000 ] - [ -0.0001173700000000, -0.0081688900000000, 0.0000707100000000 ] - [ 0.0000755300000000, -0.0080931100000000, 0.0000288800000000 ] - [ 0.0003495600000000, -0.0080239400000000, -0.0001667000000000 ] - [ -0.0000657900000000, -0.0079758500000000, -0.0000514300000000 ] - [ -0.0001173700000000, -0.0081688900000000, -0.0000707100000000 ] - [ 0.0000755300000000, -0.0080931100000000, -0.0000288800000000 ] - [ 0.0003495600000000, -0.0080239400000000, 0.0001667000000000 ] - [ -0.0000657900000000, -0.0079758500000000, 0.0000514300000000 ] - [ 0.0004508900000000, 0.0072835300000000, 0.0000000000000000 ] - [ 0.0000049300000000, 0.0080369200000000, 0.0000000000000000 ] - [ 0.0010818200000000, 0.0110309500000000, 0.0000000000000000 ] - [ 0.0000136600000000, 0.0080508000000000, 0.0000000000000000 ] - [ 0.0000537300000000, 0.0079722500000000, 0.0000000000000000 ] - [ -0.0000003200000000, 0.0080347000000000, 0.0000000000000000 ] - [ -0.0000637600000000, 0.0081621200000000, 0.0000000000000000 ] - [ 0.0000375600000000, 0.0080342400000000, 0.0000000000000000 ] - [ -0.0003028800000000, -0.0072237000000000, -0.0008215300000000 ] - [ 0.0000041300000000, -0.0080170500000000, 0.0000088600000000 ] - [ -0.0000165800000000, -0.0084986200000000, -0.0001706500000000 ] - [ 0.0000074100000000, -0.0080630600000000, 0.0000033100000000 ] - [ -0.0003028800000000, -0.0072237000000000, 0.0008215300000000 ] - [ 0.0000041300000000, -0.0080170500000000, -0.0000088600000000 ] - [ -0.0000165800000000, -0.0084986200000000, 0.0001706500000000 ] - [ 0.0000074100000000, -0.0080630600000000, -0.0000033100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018983100000000, 0.0111028600000000, 0.0000000000000000 ] - [ -0.0009133800000000, -0.0006173000000000, 0.0000000000000000 ] - [ -0.0009231900000000, -0.0009298000000000, 0.0000000000000000 ] - [ -0.0008961500000000, -0.0006284200000000, 0.0000000000000000 ] - [ -0.0009885300000000, -0.0005455800000000, 0.0000000000000000 ] - [ -0.0009057900000000, -0.0006070900000000, 0.0000000000000000 ] - [ -0.0008598300000000, -0.0006657600000000, 0.0000000000000000 ] - [ -0.0008973700000000, -0.0006391300000000, 0.0000000000000000 ] - [ 0.0009017400000000, 0.0006172700000000, -0.0000074900000000 ] - [ 0.0009979600000000, 0.0004594500000000, 0.0001857800000000 ] - [ 0.0009493500000000, 0.0006509800000000, 0.0000240600000000 ] - [ 0.0007803400000000, 0.0007502200000000, -0.0002169800000000 ] - [ 0.0009017400000000, 0.0006172700000000, 0.0000074900000000 ] - [ 0.0009979600000000, 0.0004594500000000, -0.0001857800000000 ] - [ 0.0009493500000000, 0.0006509800000000, -0.0000240600000000 ] - [ 0.0007803400000000, 0.0007502200000000, 0.0002169800000000 ] - [ -0.0009861500000000, 0.0004558800000000, 0.0001555400000000 ] - [ -0.0009019500000000, 0.0006166900000000, -0.0000049400000000 ] - [ -0.0010157700000000, -0.0001574700000000, -0.0018759700000000 ] - [ -0.0009017600000000, 0.0006326700000000, 0.0000060700000000 ] - [ -0.0009861500000000, 0.0004558800000000, -0.0001555400000000 ] - [ -0.0009019500000000, 0.0006166900000000, 0.0000049400000000 ] - [ -0.0010157700000000, -0.0001574700000000, 0.0018759700000000 ] - [ -0.0009017600000000, 0.0006326700000000, -0.0000060700000000 ] - [ 0.0009856000000000, -0.0006377700000000, 0.0000000000000000 ] - [ 0.0008168100000000, 0.0005007800000000, 0.0000000000000000 ] - [ 0.0009005100000000, -0.0006342000000000, 0.0000000000000000 ] - [ 0.0009053800000000, -0.0009267200000000, 0.0000000000000000 ] - [ 0.0009349100000000, -0.0005935700000000, 0.0000000000000000 ] - [ 0.0009596600000000, -0.0005974900000000, 0.0000000000000000 ] - [ 0.0008992200000000, -0.0006460000000000, 0.0000000000000000 ] - [ 0.0008548300000000, -0.0006662400000000, 0.0000000000000000 ] - [ -0.0009549500000000, -0.0006225400000000, 0.0000000000000000 ] - [ -0.0006648100000000, -0.0006152400000000, 0.0000000000000000 ] - [ -0.0008621600000000, -0.0006142700000000, 0.0000000000000000 ] - [ -0.0010488800000000, -0.0006220500000000, 0.0000000000000000 ] - [ -0.0009053500000000, -0.0006114000000000, 0.0000000000000000 ] - [ -0.0008655600000000, -0.0006380900000000, 0.0000000000000000 ] - [ -0.0009096100000000, -0.0006386900000000, 0.0000000000000000 ] - [ -0.0009403700000000, -0.0006113000000000, 0.0000000000000000 ] - [ 0.0000500200000000, 0.0006852000000000, 0.0013956100000000 ] - [ 0.0009164400000000, 0.0006363700000000, -0.0000041300000000 ] - [ 0.0009880000000000, 0.0005399900000000, -0.0000429100000000 ] - [ 0.0009156900000000, 0.0006107300000000, 0.0000032900000000 ] - [ 0.0000500200000000, 0.0006852000000000, -0.0013956100000000 ] - [ 0.0009164400000000, 0.0006363700000000, 0.0000041300000000 ] - [ 0.0009880000000000, 0.0005399900000000, 0.0000429100000000 ] - [ 0.0009156900000000, 0.0006107300000000, -0.0000032900000000 ] - [ -0.0009192100000000, 0.0006567800000000, -0.0000102700000000 ] - [ -0.0007742100000000, 0.0006563500000000, 0.0000320500000000 ] - [ -0.0009058400000000, 0.0005690200000000, 0.0000061700000000 ] - [ -0.0010065700000000, 0.0005690600000000, -0.0000366500000000 ] - [ -0.0009192100000000, 0.0006567800000000, 0.0000102700000000 ] - [ -0.0007742100000000, 0.0006563500000000, -0.0000320500000000 ] - [ -0.0009058400000000, 0.0005690200000000, -0.0000061700000000 ] - [ -0.0010065700000000, 0.0005690600000000, 0.0000366500000000 ] - [ -0.0001758000000000, -0.0023247500000000, 0.0000000000000000 ] - [ 0.0009278800000000, -0.0006260200000000, 0.0000000000000000 ] - [ 0.0019009400000000, -0.0023445500000000, 0.0000000000000000 ] - [ 0.0008942100000000, -0.0006252700000000, 0.0000000000000000 ] - [ 0.0008577100000000, -0.0006517800000000, 0.0000000000000000 ] - [ 0.0009123800000000, -0.0006246300000000, 0.0000000000000000 ] - [ 0.0009145700000000, -0.0006523500000000, 0.0000000000000000 ] - [ 0.0009191400000000, -0.0006247900000000, 0.0000000000000000 ] - [ 0.0000309300000000, 0.0000223000000000, 0.0001696500000000 ] - [ -0.0000006500000000, 0.0000031100000000, 0.0000337500000000 ] - [ 0.0000171500000000, -0.0000071300000000, -0.0000655500000000 ] - [ -0.0000124800000000, -0.0000070600000000, -0.0000398700000000 ] - [ -0.0000178900000000, 0.0000654500000000, 0.0000733200000000 ] - [ 0.0000011700000000, 0.0000222500000000, 0.0000242500000000 ] - [ 0.0000423400000000, -0.0000309100000000, -0.0000388900000000 ] - [ -0.0000114500000000, -0.0000156800000000, -0.0000193200000000 ] - [ -0.0000178900000000, 0.0000654500000000, -0.0000733200000000 ] - [ 0.0000011700000000, 0.0000222500000000, -0.0000242500000000 ] - [ 0.0000423400000000, -0.0000309100000000, 0.0000388900000000 ] - [ -0.0000114500000000, -0.0000156800000000, 0.0000193200000000 ] - [ 0.0000309300000000, 0.0000223000000000, -0.0001696500000000 ] - [ -0.0000006500000000, 0.0000031100000000, -0.0000337500000000 ] - [ 0.0000171500000000, -0.0000071300000000, 0.0000655500000000 ] - [ -0.0000124800000000, -0.0000070600000000, 0.0000398700000000 ] - [ 0.0007584800000000, -0.0011260600000000, 0.0008176000000000 ] - [ -0.0000047900000000, 0.0000024800000000, 0.0000028000000000 ] - [ -0.0000398900000000, -0.0003920200000000, -0.0001930900000000 ] - [ -0.0000054100000000, 0.0000000500000000, -0.0000015500000000 ] - [ 0.0001410200000000, -0.0000521100000000, -0.0001555900000000 ] - [ 0.0000020100000000, -0.0000009200000000, 0.0000067300000000 ] - [ 0.0000286000000000, 0.0000429600000000, 0.0000052500000000 ] - [ -0.0000125700000000, -0.0000038300000000, -0.0000098000000000 ] - [ 0.0001410200000000, -0.0000521100000000, 0.0001555900000000 ] - [ 0.0000020100000000, -0.0000009200000000, -0.0000067300000000 ] - [ 0.0000286000000000, 0.0000429600000000, -0.0000052500000000 ] - [ -0.0000125700000000, -0.0000038300000000, 0.0000098000000000 ] - [ 0.0007584800000000, -0.0011260600000000, -0.0008176000000000 ] - [ -0.0000047900000000, 0.0000024800000000, -0.0000028000000000 ] - [ -0.0000398900000000, -0.0003920200000000, 0.0001930900000000 ] - [ -0.0000054100000000, 0.0000000500000000, 0.0000015500000000 ] - [ -0.0012375100000000, 0.0070517100000000, 0.0000000000000000 ] - [ -0.0000445400000000, 0.0079414100000000, 0.0000000000000000 ] - [ -0.0000429400000000, 0.0082183600000000, 0.0000000000000000 ] - [ 0.0000202000000000, 0.0081491400000000, 0.0000000000000000 ] - [ 0.0001271800000000, 0.0078467700000000, 0.0000000000000000 ] - [ -0.0000778200000000, 0.0079797000000000, 0.0000000000000000 ] - [ -0.0000464400000000, 0.0081569400000000, 0.0000000000000000 ] - [ 0.0000361300000000, 0.0080945500000000, 0.0000000000000000 ] - [ 0.0001168900000000, -0.0079032700000000, -0.0000684700000000 ] - [ -0.0000756500000000, -0.0079810100000000, -0.0000281400000000 ] - [ -0.0003521000000000, -0.0080501200000000, 0.0001676700000000 ] - [ 0.0000659200000000, -0.0080989300000000, 0.0000523700000000 ] - [ 0.0001168900000000, -0.0079032700000000, 0.0000684700000000 ] - [ -0.0000756500000000, -0.0079810100000000, 0.0000281400000000 ] - [ -0.0003521000000000, -0.0080501200000000, -0.0001676700000000 ] - [ 0.0000659200000000, -0.0080989300000000, -0.0000523700000000 ] - [ -0.0004461400000000, 0.0087858400000000, 0.0000000000000000 ] - [ -0.0000050600000000, 0.0080327800000000, 0.0000000000000000 ] - [ -0.0011517700000000, 0.0049145900000000, 0.0000000000000000 ] - [ -0.0000136000000000, 0.0080227500000000, 0.0000000000000000 ] - [ -0.0000537500000000, 0.0081019000000000, 0.0000000000000000 ] - [ 0.0000003000000000, 0.0080403100000000, 0.0000000000000000 ] - [ 0.0000640700000000, 0.0079100400000000, 0.0000000000000000 ] - [ -0.0000375900000000, 0.0080378500000000, 0.0000000000000000 ] - [ 0.0003030200000000, -0.0088524800000000, 0.0008258300000000 ] - [ -0.0000037600000000, -0.0080551400000000, -0.0000080100000000 ] - [ 0.0000180800000000, -0.0075739100000000, 0.0001686800000000 ] - [ -0.0000075600000000, -0.0080099700000000, -0.0000042400000000 ] - [ 0.0003030200000000, -0.0088524800000000, -0.0008258300000000 ] - [ -0.0000037600000000, -0.0080551400000000, 0.0000080100000000 ] - [ 0.0000180800000000, -0.0075739100000000, -0.0001686800000000 ] - [ -0.0000075600000000, -0.0080099700000000, 0.0000042400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008402700000000, -0.0006744800000000, -0.0154601500000000 ] - [ -0.0009083200000000, -0.0006243300000000, 0.0000045700000000 ] - [ -0.0009084200000000, -0.0006242400000000, 0.0000514500000000 ] - [ -0.0009084700000000, -0.0006242500000000, -0.0000099600000000 ] - [ -0.0009095400000000, -0.0006239700000000, 0.0003117800000000 ] - [ -0.0009083200000000, -0.0006243500000000, -0.0000055400000000 ] - [ -0.0009086400000000, -0.0006247500000000, -0.0000344700000000 ] - [ -0.0009083800000000, -0.0006243900000000, 0.0000094700000000 ] - [ 0.0009069000000000, 0.0006316400000000, -0.0000002600000000 ] - [ 0.0009398400000000, 0.0004380700000000, 0.0000131900000000 ] - [ 0.0008544300000000, 0.0006006500000000, 0.0000010600000000 ] - [ 0.0010762000000000, 0.0008409400000000, 0.0000550200000000 ] - [ 0.0009100200000000, 0.0006170700000000, -0.0000003700000000 ] - [ 0.0008769800000000, 0.0008111500000000, 0.0000142600000000 ] - [ 0.0009625500000000, 0.0006482200000000, 0.0000009400000000 ] - [ 0.0007388000000000, 0.0004075200000000, 0.0000553200000000 ] - [ -0.0009247300000000, 0.0004685400000000, 0.0000086000000000 ] - [ -0.0009067600000000, 0.0006286400000000, 0.0000002500000000 ] - [ -0.0007614100000000, 0.0024833500000000, 0.0017544500000000 ] - [ -0.0009113800000000, 0.0006182700000000, 0.0000001500000000 ] - [ -0.0008924200000000, 0.0007810700000000, 0.0000094500000000 ] - [ -0.0009100400000000, 0.0006201000000000, -0.0000000700000000 ] - [ -0.0010567200000000, -0.0012541200000000, 0.0017667800000000 ] - [ -0.0009052100000000, 0.0006304300000000, 0.0000001100000000 ] - [ 0.0009083500000000, -0.0006241600000000, 0.0000033600000000 ] - [ 0.0009156900000000, -0.0006250900000000, -0.0011546700000000 ] - [ 0.0009085400000000, -0.0006243900000000, -0.0000131600000000 ] - [ 0.0009083400000000, -0.0006240900000000, 0.0000485600000000 ] - [ 0.0009086400000000, -0.0006243900000000, 0.0000042400000000 ] - [ 0.0009078000000000, -0.0006238600000000, 0.0002863500000000 ] - [ 0.0009084800000000, -0.0006243600000000, 0.0000132900000000 ] - [ 0.0009086500000000, -0.0006248100000000, -0.0000255900000000 ] - [ -0.0009081700000000, -0.0006248500000000, 0.0000100700000000 ] - [ -0.0009089100000000, -0.0006242400000000, -0.0001097300000000 ] - [ -0.0009081600000000, -0.0006243000000000, -0.0001097900000000 ] - [ -0.0009084400000000, -0.0006243100000000, 0.0000101300000000 ] - [ -0.0009081200000000, -0.0006243700000000, 0.0000027900000000 ] - [ -0.0009081000000000, -0.0006246200000000, 0.0000981500000000 ] - [ -0.0009080800000000, -0.0006244700000000, 0.0000981300000000 ] - [ -0.0009086300000000, -0.0006242000000000, 0.0000028200000000 ] - [ -0.0008120900000000, -0.0007630600000000, 0.0022527300000000 ] - [ 0.0009328700000000, 0.0006283900000000, 0.0000006000000000 ] - [ 0.0009428600000000, 0.0006669500000000, -0.0000004400000000 ] - [ 0.0009061800000000, 0.0006212000000000, -0.0000001500000000 ] - [ 0.0026478000000000, 0.0020278100000000, 0.0022697100000000 ] - [ 0.0008836400000000, 0.0006204300000000, 0.0000006800000000 ] - [ 0.0008738100000000, 0.0005815600000000, -0.0000005500000000 ] - [ 0.0009104800000000, 0.0006277600000000, -0.0000001800000000 ] - [ -0.0009841400000000, 0.0005920600000000, 0.0000125400000000 ] - [ -0.0007956100000000, 0.0006349100000000, 0.0000113800000000 ] - [ -0.0009153200000000, 0.0006610700000000, -0.0000050700000000 ] - [ -0.0009298500000000, 0.0006182700000000, -0.0000050100000000 ] - [ -0.0008317000000000, 0.0006567000000000, 0.0000114300000000 ] - [ -0.0010205800000000, 0.0006134200000000, 0.0000126500000000 ] - [ -0.0009009600000000, 0.0005876700000000, -0.0000050100000000 ] - [ -0.0008871600000000, 0.0006304300000000, -0.0000052600000000 ] - [ 0.0009078800000000, -0.0006264600000000, -0.0003775400000000 ] - [ 0.0009081700000000, -0.0006246000000000, -0.0000075600000000 ] - [ 0.0009070900000000, -0.0006210600000000, -0.0003776100000000 ] - [ 0.0009083300000000, -0.0006244300000000, -0.0000074900000000 ] - [ 0.0009080800000000, -0.0006238200000000, 0.0000989000000000 ] - [ 0.0009083300000000, -0.0006244100000000, 0.0000074600000000 ] - [ 0.0009086100000000, -0.0006244600000000, 0.0000990600000000 ] - [ 0.0009082700000000, -0.0006243500000000, 0.0000072400000000 ] - [ 0.0000805600000000, -0.0001270400000000, 0.0001047100000000 ] - [ -0.0000033400000000, -0.0000225600000000, 0.0000098500000000 ] - [ 0.0000201400000000, -0.0000156100000000, -0.0000205800000000 ] - [ -0.0000085100000000, -0.0000095300000000, -0.0000155800000000 ] - [ -0.0000477300000000, 0.0001086600000000, 0.0000061700000000 ] - [ 0.0000061400000000, 0.0000225400000000, -0.0000096200000000 ] - [ -0.0000288100000000, 0.0000151100000000, 0.0000211800000000 ] - [ 0.0000097000000000, 0.0000099600000000, 0.0000149900000000 ] - [ 0.0000461700000000, -0.0001083800000000, 0.0000066400000000 ] - [ -0.0000064400000000, -0.0000224200000000, -0.0000080000000000 ] - [ 0.0000286400000000, -0.0000155200000000, 0.0000213900000000 ] - [ -0.0000097800000000, -0.0000095900000000, 0.0000124000000000 ] - [ -0.0000769200000000, 0.0001291000000000, 0.0001047600000000 ] - [ 0.0000035000000000, 0.0000220700000000, 0.0000080100000000 ] - [ -0.0000203800000000, 0.0000156700000000, -0.0000211500000000 ] - [ 0.0000084000000000, 0.0000098400000000, -0.0000113300000000 ] - [ 0.0003404900000000, -0.0012840200000000, -0.0000430900000000 ] - [ -0.0000030500000000, -0.0000007700000000, -0.0000010100000000 ] - [ 0.0000965100000000, 0.0000202300000000, 0.0000483000000000 ] - [ 0.0000034800000000, -0.0000073300000000, -0.0000009000000000 ] - [ -0.0000562700000000, 0.0001574900000000, 0.0004768400000000 ] - [ 0.0000011900000000, 0.0000001700000000, 0.0000009300000000 ] - [ 0.0000013600000000, 0.0000218600000000, -0.0000248400000000 ] - [ -0.0000057900000000, 0.0000089600000000, 0.0000017000000000 ] - [ 0.0000479000000000, -0.0001619900000000, 0.0004711100000000 ] - [ -0.0000014400000000, -0.0000004600000000, 0.0000031300000000 ] - [ -0.0000008100000000, -0.0000224700000000, -0.0000236800000000 ] - [ 0.0000053200000000, -0.0000085200000000, -0.0000001800000000 ] - [ -0.0003440700000000, 0.0012933900000000, -0.0000441200000000 ] - [ 0.0000030900000000, 0.0000014600000000, -0.0000035200000000 ] - [ -0.0000962600000000, -0.0000198000000000, 0.0000468000000000 ] - [ -0.0000032500000000, 0.0000078200000000, 0.0000003300000000 ] - [ -0.0000088000000000, 0.0080345900000000, 0.0005047500000000 ] - [ -0.0000001800000000, 0.0080364000000000, 0.0001089300000000 ] - [ 0.0000001900000000, 0.0080374100000000, 0.0000503600000000 ] - [ -0.0000000900000000, 0.0080360800000000, 0.0000198300000000 ] - [ -0.0000006000000000, 0.0080372600000000, -0.0002862900000000 ] - [ -0.0000006300000000, 0.0080363900000000, -0.0001091300000000 ] - [ 0.0000002600000000, 0.0080370000000000, -0.0000517700000000 ] - [ -0.0000000900000000, 0.0080384600000000, -0.0000208600000000 ] - [ 0.0000509700000000, -0.0079184100000000, -0.0000017700000000 ] - [ -0.0000330100000000, -0.0079788500000000, -0.0000004800000000 ] - [ 0.0003222900000000, -0.0081644500000000, -0.0001351600000000 ] - [ -0.0000332300000000, -0.0080425700000000, -0.0000005900000000 ] - [ -0.0000513500000000, -0.0081572900000000, -0.0000011900000000 ] - [ 0.0000328300000000, -0.0080956800000000, -0.0000015600000000 ] - [ -0.0003244200000000, -0.0079087400000000, -0.0001338000000000 ] - [ 0.0000330900000000, -0.0080301300000000, -0.0000005900000000 ] - [ -0.0000007600000000, 0.0080347700000000, 0.0005848300000000 ] - [ -0.0000000900000000, 0.0080380900000000, 0.0000089300000000 ] - [ 0.0000024200000000, 0.0080430100000000, 0.0005891100000000 ] - [ -0.0000000500000000, 0.0080357500000000, 0.0000290700000000 ] - [ 0.0000023600000000, 0.0080374900000000, -0.0006441700000000 ] - [ -0.0000001100000000, 0.0080368400000000, -0.0000100700000000 ] - [ 0.0000007400000000, 0.0080362000000000, -0.0002231700000000 ] - [ -0.0000002100000000, 0.0080366800000000, -0.0000305700000000 ] - [ 0.0013008500000000, -0.0083991400000000, 0.0033922200000000 ] - [ -0.0000091100000000, -0.0080285800000000, 0.0000023500000000 ] - [ -0.0000383200000000, -0.0079682600000000, 0.0000053400000000 ] - [ 0.0000143900000000, -0.0080348000000000, -0.0000005000000000 ] - [ -0.0013714300000000, -0.0076341900000000, 0.0035120000000000 ] - [ 0.0000090300000000, -0.0080462900000000, 0.0000037200000000 ] - [ 0.0000385100000000, -0.0081036300000000, 0.0000060800000000 ] - [ -0.0000147200000000, -0.0080379800000000, -0.0000009500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010866100000000, -0.0006532100000000, 0.0000803900000000 ] - [ -0.0010089300000000, -0.0006233800000000, -0.0000034700000000 ] - [ -0.0008649100000000, -0.0006418300000000, 0.0000203300000000 ] - [ -0.0009705700000000, -0.0006117200000000, -0.0000083500000000 ] - [ -0.0008795200000000, -0.0006068200000000, -0.0000465600000000 ] - [ -0.0009692900000000, -0.0006254900000000, 0.0000061600000000 ] - [ -0.0008639100000000, -0.0006673200000000, -0.0000288500000000 ] - [ -0.0009704200000000, -0.0006128900000000, 0.0000097400000000 ] - [ 0.0009517800000000, 0.0006070200000000, 0.0000202000000000 ] - [ 0.0008459900000000, 0.0006366600000000, -0.0000087800000000 ] - [ 0.0007423200000000, 0.0005929800000000, 0.0000768300000000 ] - [ 0.0008083400000000, 0.0006253800000000, -0.0000033600000000 ] - [ 0.0009524500000000, 0.0005815600000000, -0.0000287700000000 ] - [ 0.0008462500000000, 0.0006359300000000, 0.0000099900000000 ] - [ 0.0009374100000000, 0.0006418900000000, -0.0000473900000000 ] - [ 0.0008472600000000, 0.0006231100000000, 0.0000060900000000 ] - [ -0.0008649100000000, 0.0006418300000000, -0.0000203300000000 ] - [ -0.0009705700000000, 0.0006117200000000, 0.0000083500000000 ] - [ -0.0010866100000000, 0.0006532100000000, -0.0000803900000000 ] - [ -0.0010089300000000, 0.0006233800000000, 0.0000034700000000 ] - [ -0.0008639100000000, 0.0006673200000000, 0.0000288500000000 ] - [ -0.0009704200000000, 0.0006128900000000, -0.0000097400000000 ] - [ -0.0008795200000000, 0.0006068200000000, 0.0000465600000000 ] - [ -0.0009692900000000, 0.0006254900000000, -0.0000061600000000 ] - [ 0.0007423200000000, -0.0005929800000000, -0.0000768300000000 ] - [ 0.0008083400000000, -0.0006253800000000, 0.0000033600000000 ] - [ 0.0009517800000000, -0.0006070200000000, -0.0000202000000000 ] - [ 0.0008459900000000, -0.0006366600000000, 0.0000087800000000 ] - [ 0.0009374100000000, -0.0006418900000000, 0.0000473900000000 ] - [ 0.0008472600000000, -0.0006231100000000, -0.0000060900000000 ] - [ 0.0009524500000000, -0.0005815600000000, 0.0000287700000000 ] - [ 0.0008462500000000, -0.0006359300000000, -0.0000099900000000 ] - [ -0.0006824400000000, -0.0005869600000000, 0.0000967600000000 ] - [ -0.0009808300000000, -0.0006187700000000, 0.0000031800000000 ] - [ -0.0001856400000000, -0.0014018400000000, 0.0003467600000000 ] - [ -0.0009773400000000, -0.0006193400000000, -0.0000030500000000 ] - [ -0.0008463100000000, -0.0006526500000000, 0.0000011500000000 ] - [ -0.0009766400000000, -0.0006116600000000, -0.0000053800000000 ] - [ -0.0006156400000000, -0.0007658000000000, -0.0000531700000000 ] - [ -0.0009790800000000, -0.0006259800000000, 0.0000012600000000 ] - [ 0.0016254000000000, -0.0001412400000000, 0.0003376800000000 ] - [ 0.0008393400000000, 0.0006295000000000, -0.0000030300000000 ] - [ 0.0011350100000000, 0.0006604200000000, 0.0000959900000000 ] - [ 0.0008358600000000, 0.0006301800000000, 0.0000031500000000 ] - [ 0.0012016500000000, 0.0004838200000000, -0.0000513400000000 ] - [ 0.0008382100000000, 0.0006227100000000, 0.0000012600000000 ] - [ 0.0009702100000000, 0.0005955300000000, 0.0000009500000000 ] - [ 0.0008399000000000, 0.0006368700000000, -0.0000056000000000 ] - [ -0.0001856400000000, 0.0014018400000000, -0.0003467600000000 ] - [ -0.0009773400000000, 0.0006193400000000, 0.0000030500000000 ] - [ -0.0006824400000000, 0.0005869600000000, -0.0000967600000000 ] - [ -0.0009808300000000, 0.0006187700000000, -0.0000031800000000 ] - [ -0.0006156400000000, 0.0007658000000000, 0.0000531700000000 ] - [ -0.0009790800000000, 0.0006259800000000, -0.0000012600000000 ] - [ -0.0008463100000000, 0.0006526500000000, -0.0000011500000000 ] - [ -0.0009766400000000, 0.0006116600000000, 0.0000053800000000 ] - [ 0.0011350100000000, -0.0006604200000000, -0.0000959900000000 ] - [ 0.0008358600000000, -0.0006301800000000, -0.0000031500000000 ] - [ 0.0016254000000000, 0.0001412400000000, -0.0003376800000000 ] - [ 0.0008393400000000, -0.0006295000000000, 0.0000030300000000 ] - [ 0.0009702100000000, -0.0005955300000000, -0.0000009500000000 ] - [ 0.0008399000000000, -0.0006368700000000, 0.0000056000000000 ] - [ 0.0012016500000000, -0.0004838200000000, 0.0000513400000000 ] - [ 0.0008382100000000, -0.0006227100000000, -0.0000012600000000 ] - [ -0.0123424000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001267600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001057500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000424800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000041900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000541400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003252000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000364300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006160800000000, -0.0000062800000000, -0.0000033600000000 ] - [ 0.0000495500000000, 0.0000002000000000, 0.0000008500000000 ] - [ -0.0001149700000000, 0.0000002500000000, 0.0000005400000000 ] - [ 0.0000392900000000, -0.0000005900000000, -0.0000020500000000 ] - [ 0.0006160800000000, 0.0000062800000000, 0.0000033600000000 ] - [ 0.0000495500000000, -0.0000002000000000, -0.0000008500000000 ] - [ -0.0001149700000000, -0.0000002500000000, -0.0000005400000000 ] - [ 0.0000392900000000, 0.0000005900000000, 0.0000020500000000 ] - [ 0.0000758000000000, -0.0000056400000000, 0.0000524800000000 ] - [ 0.0000763000000000, 0.0000059800000000, -0.0000527800000000 ] - [ 0.0000758000000000, 0.0000056400000000, -0.0000524800000000 ] - [ 0.0000763000000000, -0.0000059800000000, 0.0000527800000000 ] - [ 0.0000171000000000, 0.0000245200000000, 0.0000171200000000 ] - [ 0.0000168700000000, -0.0000244400000000, -0.0000168900000000 ] - [ 0.0000171000000000, -0.0000245200000000, -0.0000171200000000 ] - [ 0.0000168700000000, 0.0000244400000000, 0.0000168900000000 ] - [ 0.0000714800000000, 0.0000535800000000, -0.0000430900000000 ] - [ 0.0000717400000000, -0.0000550600000000, 0.0000414900000000 ] - [ 0.0000718200000000, 0.0000208700000000, 0.0000306100000000 ] - [ 0.0000714600000000, -0.0000219300000000, -0.0000324400000000 ] - [ 0.0000718200000000, -0.0000208700000000, -0.0000306100000000 ] - [ 0.0000714600000000, 0.0000219300000000, 0.0000324400000000 ] - [ 0.0000714800000000, -0.0000535800000000, 0.0000430900000000 ] - [ 0.0000717400000000, 0.0000550600000000, -0.0000414900000000 ] - [ 0.0032491200000000, 0.0079515900000000, -0.0000567900000000 ] - [ 0.0000977900000000, 0.0080366800000000, 0.0000000900000000 ] - [ -0.0001455100000000, 0.0080376100000000, -0.0000002000000000 ] - [ 0.0000854200000000, 0.0080358200000000, -0.0000003100000000 ] - [ -0.0002910600000000, 0.0080364600000000, 0.0000013900000000 ] - [ 0.0001017600000000, 0.0080364000000000, -0.0000001400000000 ] - [ -0.0001140100000000, 0.0080364300000000, 0.0000005000000000 ] - [ 0.0000762800000000, 0.0080371200000000, -0.0000001000000000 ] - [ -0.0001455100000000, -0.0080376100000000, 0.0000002000000000 ] - [ 0.0000854200000000, -0.0080358200000000, 0.0000003100000000 ] - [ 0.0032491200000000, -0.0079515900000000, 0.0000567900000000 ] - [ 0.0000977900000000, -0.0080366800000000, -0.0000000900000000 ] - [ -0.0001140100000000, -0.0080364300000000, -0.0000005000000000 ] - [ 0.0000762800000000, -0.0080371200000000, 0.0000001000000000 ] - [ -0.0002910600000000, -0.0080364600000000, -0.0000013900000000 ] - [ 0.0001017600000000, -0.0080364000000000, 0.0000001400000000 ] - [ 0.0000671300000000, 0.0079755600000000, -0.0000097500000000 ] - [ 0.0000661800000000, 0.0080952900000000, 0.0000098600000000 ] - [ 0.0002137800000000, 0.0082348100000000, -0.0001060200000000 ] - [ 0.0002146200000000, 0.0078351100000000, 0.0001065600000000 ] - [ -0.0000299900000000, 0.0079647300000000, 0.0000294100000000 ] - [ -0.0000302100000000, 0.0081067400000000, -0.0000296400000000 ] - [ 0.0001380600000000, 0.0080422400000000, 0.0000863900000000 ] - [ 0.0001376900000000, 0.0080285700000000, -0.0000863800000000 ] - [ 0.0002137800000000, -0.0082348100000000, 0.0001060200000000 ] - [ 0.0002146200000000, -0.0078351100000000, -0.0001065600000000 ] - [ 0.0000671300000000, -0.0079755600000000, 0.0000097500000000 ] - [ 0.0000661800000000, -0.0080952900000000, -0.0000098600000000 ] - [ 0.0001380600000000, -0.0080422400000000, -0.0000863900000000 ] - [ 0.0001376900000000, -0.0080285700000000, 0.0000863800000000 ] - [ -0.0000299900000000, -0.0079647300000000, -0.0000294100000000 ] - [ -0.0000302100000000, -0.0081067400000000, 0.0000296400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014981400000000, -0.0006503600000000, -0.0001269200000000 ] - [ -0.0008745400000000, -0.0006317000000000, -0.0000223500000000 ] - [ -0.0009070300000000, -0.0006208700000000, -0.0000154800000000 ] - [ -0.0009108400000000, -0.0006215600000000, -0.0000097000000000 ] - [ -0.0007933300000000, -0.0006929000000000, 0.0001084000000000 ] - [ -0.0009144200000000, -0.0006513300000000, 0.0000226800000000 ] - [ -0.0009033400000000, -0.0005995500000000, 0.0000155600000000 ] - [ -0.0009139500000000, -0.0006125700000000, 0.0000098500000000 ] - [ 0.0009090600000000, 0.0006282100000000, -0.0000153500000000 ] - [ 0.0009058200000000, 0.0006272600000000, -0.0000099200000000 ] - [ 0.0003236000000000, 0.0005968300000000, -0.0001290300000000 ] - [ 0.0009420400000000, 0.0006168700000000, -0.0000223900000000 ] - [ 0.0009125600000000, 0.0006494800000000, 0.0000153900000000 ] - [ 0.0009026300000000, 0.0006364100000000, 0.0000098700000000 ] - [ 0.0010236900000000, 0.0005555300000000, 0.0001085900000000 ] - [ 0.0009021800000000, 0.0005972400000000, 0.0000225500000000 ] - [ -0.0009090600000000, 0.0006282100000000, -0.0000153500000000 ] - [ -0.0009058200000000, 0.0006272600000000, -0.0000099200000000 ] - [ -0.0003236000000000, 0.0005968300000000, -0.0001290300000000 ] - [ -0.0009420400000000, 0.0006168700000000, -0.0000223900000000 ] - [ -0.0009125600000000, 0.0006494800000000, 0.0000153900000000 ] - [ -0.0009026300000000, 0.0006364100000000, 0.0000098700000000 ] - [ -0.0010236900000000, 0.0005555300000000, 0.0001085900000000 ] - [ -0.0009021800000000, 0.0005972400000000, 0.0000225500000000 ] - [ 0.0014981400000000, -0.0006503600000000, -0.0001269200000000 ] - [ 0.0008745400000000, -0.0006317000000000, -0.0000223500000000 ] - [ 0.0009070300000000, -0.0006208700000000, -0.0000154800000000 ] - [ 0.0009108400000000, -0.0006215600000000, -0.0000097000000000 ] - [ 0.0007933300000000, -0.0006929000000000, 0.0001084000000000 ] - [ 0.0009144200000000, -0.0006513300000000, 0.0000226800000000 ] - [ 0.0009033400000000, -0.0005995500000000, 0.0000155600000000 ] - [ 0.0009139500000000, -0.0006125700000000, 0.0000098500000000 ] - [ -0.0008394800000000, -0.0002373700000000, 0.0000208700000000 ] - [ -0.0009200400000000, -0.0006293900000000, -0.0000073900000000 ] - [ -0.0018252700000000, 0.0004954300000000, -0.0012758500000000 ] - [ -0.0009041800000000, -0.0006301400000000, -0.0000011200000000 ] - [ -0.0009559100000000, -0.0006715900000000, 0.0000228100000000 ] - [ -0.0009138000000000, -0.0006236800000000, 0.0000086700000000 ] - [ -0.0009294500000000, -0.0005780800000000, 0.0001602700000000 ] - [ -0.0008943200000000, -0.0006289300000000, 0.0000003600000000 ] - [ -0.0000333300000000, 0.0017748300000000, -0.0013017500000000 ] - [ 0.0009127800000000, 0.0006191000000000, -0.0000011200000000 ] - [ 0.0009774600000000, 0.0010099200000000, 0.0000186600000000 ] - [ 0.0008972300000000, 0.0006201300000000, -0.0000070100000000 ] - [ 0.0008879600000000, 0.0006735800000000, 0.0001596800000000 ] - [ 0.0009227200000000, 0.0006202800000000, 0.0000004400000000 ] - [ 0.0008610500000000, 0.0005766700000000, 0.0000223600000000 ] - [ 0.0009034500000000, 0.0006250800000000, 0.0000085000000000 ] - [ 0.0000333300000000, 0.0017748300000000, -0.0013017500000000 ] - [ -0.0009127800000000, 0.0006191000000000, -0.0000011200000000 ] - [ -0.0009774600000000, 0.0010099200000000, 0.0000186600000000 ] - [ -0.0008972300000000, 0.0006201300000000, -0.0000070100000000 ] - [ -0.0008879600000000, 0.0006735800000000, 0.0001596800000000 ] - [ -0.0009227200000000, 0.0006202800000000, 0.0000004400000000 ] - [ -0.0008610500000000, 0.0005766700000000, 0.0000223600000000 ] - [ -0.0009034500000000, 0.0006250800000000, 0.0000085000000000 ] - [ 0.0008394800000000, -0.0002373700000000, 0.0000208700000000 ] - [ 0.0009200400000000, -0.0006293900000000, -0.0000073900000000 ] - [ 0.0018252700000000, 0.0004954300000000, -0.0012758500000000 ] - [ 0.0009041800000000, -0.0006301400000000, -0.0000011200000000 ] - [ 0.0009559100000000, -0.0006715900000000, 0.0000228100000000 ] - [ 0.0009138000000000, -0.0006236800000000, 0.0000086700000000 ] - [ 0.0009294500000000, -0.0005780800000000, 0.0001602700000000 ] - [ 0.0008943200000000, -0.0006289300000000, 0.0000003600000000 ] - [ 0.0000000000000000, -0.0705860100000000, -0.0453106100000000 ] - [ 0.0000000000000000, -0.0000194200000000, -0.0000013000000000 ] - [ 0.0000000000000000, -0.0000001700000000, 0.0000111900000000 ] - [ 0.0000000000000000, -0.0000069500000000, -0.0000031000000000 ] - [ 0.0000000000000000, 0.0005848600000000, 0.0001557200000000 ] - [ 0.0000000000000000, 0.0000019000000000, -0.0000072300000000 ] - [ 0.0000000000000000, 0.0000177100000000, 0.0000430900000000 ] - [ 0.0000000000000000, 0.0000017600000000, 0.0000113800000000 ] - [ 0.0000000000000000, -0.0010984500000000, 0.0024738300000000 ] - [ 0.0000000000000000, -0.0000058000000000, 0.0000048700000000 ] - [ 0.0000000000000000, 0.0000085000000000, -0.0000477600000000 ] - [ 0.0000000000000000, -0.0000032400000000, -0.0000065100000000 ] - [ 0.0000000000000000, -0.0011118300000000, 0.0024681500000000 ] - [ 0.0000000000000000, -0.0000065400000000, 0.0000046200000000 ] - [ 0.0000000000000000, 0.0000090400000000, -0.0000509600000000 ] - [ 0.0000000000000000, -0.0000030500000000, -0.0000013900000000 ] - [ -0.0000054300000000, -0.0000340600000000, -0.0000088900000000 ] - [ 0.0000054300000000, -0.0000340600000000, -0.0000088900000000 ] - [ 0.0000056400000000, -0.0000348600000000, -0.0000072700000000 ] - [ -0.0000056400000000, -0.0000348600000000, -0.0000072700000000 ] - [ 0.0000244900000000, 0.0000346700000000, 0.0000201200000000 ] - [ -0.0000244900000000, 0.0000346700000000, 0.0000201200000000 ] - [ -0.0000241000000000, 0.0000343000000000, 0.0000172300000000 ] - [ 0.0000241000000000, 0.0000343000000000, 0.0000172300000000 ] - [ -0.0000208800000000, -0.0000065600000000, 0.0000193800000000 ] - [ 0.0000208800000000, -0.0000065600000000, 0.0000193800000000 ] - [ -0.0000535200000000, -0.0000082000000000, -0.0000251500000000 ] - [ 0.0000535200000000, -0.0000082000000000, -0.0000251500000000 ] - [ 0.0000538700000000, -0.0000074100000000, -0.0000280100000000 ] - [ -0.0000538700000000, -0.0000074100000000, -0.0000280100000000 ] - [ 0.0000210500000000, -0.0000069700000000, 0.0000164700000000 ] - [ -0.0000210500000000, -0.0000069700000000, 0.0000164700000000 ] - [ 0.0000000000000000, 0.0417940400000000, 0.0236628700000000 ] - [ 0.0000000000000000, 0.0080418200000000, 0.0000178900000000 ] - [ 0.0000000000000000, 0.0080131600000000, 0.0001926100000000 ] - [ 0.0000000000000000, 0.0080272500000000, 0.0000081700000000 ] - [ 0.0000000000000000, 0.0083993700000000, -0.0007774700000000 ] - [ 0.0000000000000000, 0.0080377600000000, -0.0000208100000000 ] - [ 0.0000000000000000, 0.0078018400000000, -0.0001642000000000 ] - [ 0.0000000000000000, 0.0080165500000000, -0.0000100800000000 ] - [ 0.0000000000000000, -0.0080635900000000, 0.0001943100000000 ] - [ 0.0000000000000000, -0.0080433700000000, 0.0000091700000000 ] - [ 0.0000000000000000, 0.0246944500000000, 0.0226003900000000 ] - [ 0.0000000000000000, -0.0080283300000000, 0.0000178400000000 ] - [ 0.0000000000000000, -0.0082724600000000, -0.0001650200000000 ] - [ 0.0000000000000000, -0.0080560200000000, -0.0000098500000000 ] - [ 0.0000000000000000, -0.0076721800000000, -0.0007748000000000 ] - [ 0.0000000000000000, -0.0080327000000000, -0.0000213800000000 ] - [ 0.0000485100000000, 0.0079842400000000, 0.0000251700000000 ] - [ -0.0000485100000000, 0.0079842400000000, 0.0000251700000000 ] - [ 0.0000761100000000, 0.0081056300000000, 0.0000788200000000 ] - [ -0.0000761100000000, 0.0081056300000000, 0.0000788200000000 ] - [ -0.0000181000000000, 0.0080085600000000, -0.0000349800000000 ] - [ 0.0000181000000000, 0.0080085600000000, -0.0000349800000000 ] - [ -0.0001551400000000, 0.0080230900000000, -0.0000919400000000 ] - [ 0.0001551400000000, 0.0080230900000000, -0.0000919400000000 ] - [ -0.0000761200000000, -0.0079650000000000, 0.0000786800000000 ] - [ 0.0000761200000000, -0.0079650000000000, 0.0000786800000000 ] - [ -0.0000481400000000, -0.0080849100000000, 0.0000249200000000 ] - [ 0.0000481400000000, -0.0080849100000000, 0.0000249200000000 ] - [ 0.0001557200000000, -0.0080457300000000, -0.0000918000000000 ] - [ -0.0001557200000000, -0.0080457300000000, -0.0000918000000000 ] - [ 0.0000181400000000, -0.0080595600000000, -0.0000346800000000 ] - [ -0.0000181400000000, -0.0080595600000000, -0.0000346800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014203500000000, -0.0007905700000000, 0.0001061700000000 ] - [ -0.0008813300000000, -0.0006576400000000, 0.0000103400000000 ] - [ -0.0008870900000000, -0.0005585300000000, -0.0000175600000000 ] - [ -0.0009173000000000, -0.0005875000000000, -0.0000115000000000 ] - [ -0.0008628600000000, -0.0006983800000000, 0.0000100400000000 ] - [ -0.0009064800000000, -0.0006478400000000, -0.0000053700000000 ] - [ -0.0009096600000000, -0.0005854200000000, 0.0000225700000000 ] - [ -0.0009171700000000, -0.0006015900000000, 0.0000164800000000 ] - [ 0.0009310400000000, 0.0006895500000000, -0.0000173800000000 ] - [ 0.0009007600000000, 0.0006603200000000, -0.0000117100000000 ] - [ 0.0004022900000000, 0.0004553900000000, 0.0001044100000000 ] - [ 0.0009366000000000, 0.0005901300000000, 0.0000103400000000 ] - [ 0.0009080400000000, 0.0006622900000000, 0.0000225200000000 ] - [ 0.0009010000000000, 0.0006462800000000, 0.0000164800000000 ] - [ 0.0009558300000000, 0.0005491900000000, 0.0000097500000000 ] - [ 0.0009113900000000, 0.0005997600000000, -0.0000054400000000 ] - [ -0.0009310400000000, 0.0006895500000000, -0.0000173800000000 ] - [ -0.0009007600000000, 0.0006603200000000, -0.0000117100000000 ] - [ -0.0004022900000000, 0.0004553900000000, 0.0001044100000000 ] - [ -0.0009366000000000, 0.0005901300000000, 0.0000103400000000 ] - [ -0.0009080400000000, 0.0006622900000000, 0.0000225200000000 ] - [ -0.0009010000000000, 0.0006462800000000, 0.0000164800000000 ] - [ -0.0009558300000000, 0.0005491900000000, 0.0000097500000000 ] - [ -0.0009113900000000, 0.0005997600000000, -0.0000054400000000 ] - [ 0.0014203500000000, -0.0007905700000000, 0.0001061700000000 ] - [ 0.0008813300000000, -0.0006576400000000, 0.0000103400000000 ] - [ 0.0008870900000000, -0.0005585300000000, -0.0000175600000000 ] - [ 0.0009173000000000, -0.0005875000000000, -0.0000115000000000 ] - [ 0.0008628600000000, -0.0006983800000000, 0.0000100400000000 ] - [ 0.0009064800000000, -0.0006478400000000, -0.0000053700000000 ] - [ 0.0009096600000000, -0.0005854200000000, 0.0000225700000000 ] - [ 0.0009171700000000, -0.0006015900000000, 0.0000164800000000 ] - [ -0.0007982600000000, -0.0004296400000000, 0.0000520400000000 ] - [ -0.0009302000000000, -0.0006222300000000, 0.0000023400000000 ] - [ -0.0006484300000000, -0.0014602600000000, -0.0000379000000000 ] - [ -0.0008931500000000, -0.0006265400000000, 0.0000030100000000 ] - [ -0.0009207400000000, -0.0006287800000000, -0.0000233900000000 ] - [ -0.0009230600000000, -0.0006142800000000, 0.0000029200000000 ] - [ -0.0009875400000000, -0.0004699100000000, 0.0004748400000000 ] - [ -0.0008941900000000, -0.0006300100000000, 0.0000014500000000 ] - [ 0.0011621700000000, -0.0002025200000000, -0.0000427800000000 ] - [ 0.0009253600000000, 0.0006214300000000, 0.0000030000000000 ] - [ 0.0010208100000000, 0.0008198000000000, 0.0000500200000000 ] - [ 0.0008883800000000, 0.0006263300000000, 0.0000027900000000 ] - [ 0.0008293000000000, 0.0007822800000000, 0.0004757300000000 ] - [ 0.0009242000000000, 0.0006178600000000, 0.0000015900000000 ] - [ 0.0008971800000000, 0.0006184400000000, -0.0000227300000000 ] - [ 0.0008955300000000, 0.0006337200000000, 0.0000025900000000 ] - [ -0.0011621700000000, -0.0002025200000000, -0.0000427800000000 ] - [ -0.0009253600000000, 0.0006214300000000, 0.0000030000000000 ] - [ -0.0010208100000000, 0.0008198000000000, 0.0000500200000000 ] - [ -0.0008883800000000, 0.0006263300000000, 0.0000027900000000 ] - [ -0.0008293000000000, 0.0007822800000000, 0.0004757300000000 ] - [ -0.0009242000000000, 0.0006178600000000, 0.0000015900000000 ] - [ -0.0008971800000000, 0.0006184400000000, -0.0000227300000000 ] - [ -0.0008955300000000, 0.0006337200000000, 0.0000025900000000 ] - [ 0.0007982600000000, -0.0004296400000000, 0.0000520400000000 ] - [ 0.0009302000000000, -0.0006222300000000, 0.0000023400000000 ] - [ 0.0006484300000000, -0.0014602600000000, -0.0000379000000000 ] - [ 0.0008931500000000, -0.0006265400000000, 0.0000030100000000 ] - [ 0.0009207400000000, -0.0006287800000000, -0.0000233900000000 ] - [ 0.0009230600000000, -0.0006142800000000, 0.0000029200000000 ] - [ 0.0009875400000000, -0.0004699100000000, 0.0004748400000000 ] - [ 0.0008941900000000, -0.0006300100000000, 0.0000014500000000 ] - [ 0.0000000000000000, -0.0453115200000000, -0.0416780400000000 ] - [ 0.0000000000000000, -0.0000025800000000, -0.0000127400000000 ] - [ 0.0000000000000000, 0.0000190200000000, 0.0001224700000000 ] - [ 0.0000000000000000, 0.0000023300000000, 0.0000111000000000 ] - [ 0.0000000000000000, 0.0001563300000000, -0.0003919100000000 ] - [ 0.0000000000000000, -0.0000063700000000, -0.0000097800000000 ] - [ 0.0000000000000000, 0.0000407500000000, 0.0000516100000000 ] - [ 0.0000000000000000, 0.0000064200000000, 0.0000149700000000 ] - [ 0.0000000000000000, -0.0024561200000000, -0.0020927800000000 ] - [ 0.0000000000000000, -0.0000036400000000, 0.0000138300000000 ] - [ 0.0000000000000000, 0.0000496000000000, -0.0000675600000000 ] - [ 0.0000000000000000, 0.0000029500000000, -0.0000119400000000 ] - [ 0.0000000000000000, -0.0024838400000000, -0.0020806200000000 ] - [ 0.0000000000000000, -0.0000055200000000, 0.0000135400000000 ] - [ 0.0000000000000000, 0.0000488500000000, -0.0000703500000000 ] - [ 0.0000000000000000, 0.0000049300000000, -0.0000050600000000 ] - [ 0.0000528500000000, -0.0000071600000000, 0.0000082000000000 ] - [ -0.0000528500000000, -0.0000071600000000, 0.0000082000000000 ] - [ -0.0000522700000000, -0.0000076800000000, 0.0000104700000000 ] - [ 0.0000522700000000, -0.0000076800000000, 0.0000104700000000 ] - [ 0.0000174500000000, 0.0000180300000000, 0.0000124500000000 ] - [ -0.0000174500000000, 0.0000180300000000, 0.0000124500000000 ] - [ -0.0000171000000000, 0.0000180000000000, 0.0000098500000000 ] - [ 0.0000171000000000, 0.0000180000000000, 0.0000098500000000 ] - [ 0.0000307100000000, 0.0000260000000000, -0.0000022400000000 ] - [ -0.0000307100000000, 0.0000260000000000, -0.0000022400000000 ] - [ -0.0000430600000000, -0.0000178100000000, -0.0000041700000000 ] - [ 0.0000430600000000, -0.0000178100000000, -0.0000041700000000 ] - [ 0.0000433400000000, -0.0000169200000000, -0.0000070300000000 ] - [ -0.0000433400000000, -0.0000169200000000, -0.0000070300000000 ] - [ -0.0000304500000000, 0.0000262000000000, -0.0000052600000000 ] - [ 0.0000304500000000, 0.0000262000000000, -0.0000052600000000 ] - [ 0.0000000000000000, 0.0351261600000000, 0.0216050300000000 ] - [ 0.0000000000000000, 0.0080628900000000, 0.0000002800000000 ] - [ 0.0000000000000000, 0.0076935200000000, 0.0001746800000000 ] - [ 0.0000000000000000, 0.0080075600000000, 0.0000089100000000 ] - [ 0.0000000000000000, 0.0082914500000000, 0.0004316600000000 ] - [ 0.0000000000000000, 0.0080554500000000, 0.0000061200000000 ] - [ 0.0000000000000000, 0.0077544700000000, -0.0001831800000000 ] - [ 0.0000000000000000, 0.0080123900000000, -0.0000051900000000 ] - [ 0.0000000000000000, -0.0083869800000000, 0.0001761500000000 ] - [ 0.0000000000000000, -0.0080631600000000, 0.0000096000000000 ] - [ 0.0000000000000000, 0.0182412100000000, 0.0212404200000000 ] - [ 0.0000000000000000, -0.0080073300000000, 0.0000007500000000 ] - [ 0.0000000000000000, -0.0083191400000000, -0.0001831100000000 ] - [ 0.0000000000000000, -0.0080597000000000, -0.0000047000000000 ] - [ 0.0000000000000000, -0.0077877200000000, 0.0004444100000000 ] - [ 0.0000000000000000, -0.0080145700000000, 0.0000062400000000 ] - [ 0.0001100800000000, 0.0079637800000000, 0.0000003700000000 ] - [ -0.0001100800000000, 0.0079637800000000, 0.0000003700000000 ] - [ -0.0001151500000000, 0.0080792100000000, 0.0000675600000000 ] - [ 0.0001151500000000, 0.0080792100000000, 0.0000675600000000 ] - [ -0.0000046500000000, 0.0079861000000000, 0.0000028800000000 ] - [ 0.0000046500000000, 0.0079861000000000, 0.0000028800000000 ] - [ -0.0000502500000000, 0.0080415500000000, -0.0000680300000000 ] - [ 0.0000502500000000, 0.0080415500000000, -0.0000680300000000 ] - [ 0.0001155000000000, -0.0079905900000000, 0.0000667100000000 ] - [ -0.0001155000000000, -0.0079905900000000, 0.0000667100000000 ] - [ -0.0001096300000000, -0.0081055800000000, -0.0000003000000000 ] - [ 0.0001096300000000, -0.0081055800000000, -0.0000003000000000 ] - [ 0.0000507200000000, -0.0080268900000000, -0.0000676700000000 ] - [ -0.0000507200000000, -0.0080268900000000, -0.0000676700000000 ] - [ 0.0000048000000000, -0.0080814400000000, 0.0000031400000000 ] - [ -0.0000048000000000, -0.0080814400000000, 0.0000031400000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0062173200000000, 0.0005842500000000, 0.0000000000000000 ] - [ -0.0013053300000000, -0.0005777200000000, 0.0000000000000000 ] - [ -0.0008031800000000, -0.0005801500000000, 0.0000000000000000 ] - [ -0.0010305400000000, -0.0006412800000000, 0.0000000000000000 ] - [ -0.0007819300000000, -0.0007475700000000, 0.0000000000000000 ] - [ -0.0010377800000000, -0.0005445000000000, 0.0000000000000000 ] - [ -0.0008054500000000, -0.0005744500000000, 0.0000000000000000 ] - [ -0.0010224400000000, -0.0006578800000000, 0.0000000000000000 ] - [ 0.0010158100000000, 0.0005053200000000, 0.0000508400000000 ] - [ 0.0007679300000000, 0.0006966800000000, -0.0000330800000000 ] - [ 0.0009376700000000, 0.0009733000000000, 0.0003245300000000 ] - [ 0.0007900700000000, 0.0005548500000000, -0.0000326600000000 ] - [ 0.0010158100000000, 0.0005053200000000, -0.0000508400000000 ] - [ 0.0007679300000000, 0.0006966800000000, 0.0000330800000000 ] - [ 0.0009376700000000, 0.0009733000000000, -0.0003245300000000 ] - [ 0.0007900700000000, 0.0005548500000000, 0.0000326600000000 ] - [ -0.0008070500000000, 0.0007377600000000, -0.0000510600000000 ] - [ -0.0010551700000000, 0.0005457800000000, 0.0000325000000000 ] - [ -0.0008857700000000, 0.0002718800000000, -0.0003224900000000 ] - [ -0.0010327000000000, 0.0006883800000000, 0.0000334700000000 ] - [ -0.0008070500000000, 0.0007377600000000, 0.0000510600000000 ] - [ -0.0010551700000000, 0.0005457800000000, -0.0000325000000000 ] - [ -0.0008857700000000, 0.0002718800000000, 0.0003224900000000 ] - [ -0.0010327000000000, 0.0006883800000000, -0.0000334700000000 ] - [ 0.0082934300000000, -0.0018901400000000, 0.0000000000000000 ] - [ 0.0005195800000000, -0.0006654600000000, 0.0000000000000000 ] - [ 0.0010199700000000, -0.0006638400000000, 0.0000000000000000 ] - [ 0.0007922000000000, -0.0006014200000000, 0.0000000000000000 ] - [ 0.0010420600000000, -0.0004950600000000, 0.0000000000000000 ] - [ 0.0007853400000000, -0.0006978100000000, 0.0000000000000000 ] - [ 0.0010171800000000, -0.0006692100000000, 0.0000000000000000 ] - [ 0.0008004200000000, -0.0005855100000000, 0.0000000000000000 ] - [ 0.0004086600000000, 0.0005100400000000, 0.0000000000000000 ] - [ -0.0011083600000000, -0.0006084600000000, 0.0000000000000000 ] - [ -0.0007773200000000, -0.0001731900000000, 0.0000000000000000 ] - [ -0.0010322700000000, -0.0006155500000000, 0.0000000000000000 ] - [ -0.0007491200000000, -0.0006866800000000, 0.0000000000000000 ] - [ -0.0010845200000000, -0.0005846900000000, 0.0000000000000000 ] - [ -0.0009393300000000, -0.0005684300000000, 0.0000000000000000 ] - [ -0.0009953000000000, -0.0006229900000000, 0.0000000000000000 ] - [ 0.0023975300000000, 0.0003232600000000, 0.0013202800000000 ] - [ 0.0007115900000000, 0.0006261500000000, -0.0000083900000000 ] - [ 0.0009642900000000, 0.0006037200000000, -0.0000393500000000 ] - [ 0.0008104300000000, 0.0006301300000000, 0.0000145800000000 ] - [ 0.0023975300000000, 0.0003232600000000, -0.0013202800000000 ] - [ 0.0007115900000000, 0.0006261500000000, 0.0000083900000000 ] - [ 0.0009642900000000, 0.0006037200000000, 0.0000393500000000 ] - [ 0.0008104300000000, 0.0006301300000000, -0.0000145800000000 ] - [ 0.0005786600000000, 0.0009296300000000, -0.0013523400000000 ] - [ -0.0011119000000000, 0.0006183800000000, 0.0000083000000000 ] - [ -0.0008583900000000, 0.0006386800000000, 0.0000386100000000 ] - [ -0.0010137100000000, 0.0006140800000000, -0.0000143500000000 ] - [ 0.0005786600000000, 0.0009296300000000, 0.0013523400000000 ] - [ -0.0011119000000000, 0.0006183800000000, -0.0000083000000000 ] - [ -0.0008583900000000, 0.0006386800000000, -0.0000386100000000 ] - [ -0.0010137100000000, 0.0006140800000000, 0.0000143500000000 ] - [ 0.0022310700000000, -0.0017238300000000, 0.0000000000000000 ] - [ 0.0007157300000000, -0.0006356100000000, 0.0000000000000000 ] - [ 0.0010429900000000, -0.0010691800000000, 0.0000000000000000 ] - [ 0.0007917400000000, -0.0006279600000000, 0.0000000000000000 ] - [ 0.0010733700000000, -0.0005569700000000, 0.0000000000000000 ] - [ 0.0007390600000000, -0.0006597900000000, 0.0000000000000000 ] - [ 0.0008824600000000, -0.0006760500000000, 0.0000000000000000 ] - [ 0.0008286500000000, -0.0006221100000000, 0.0000000000000000 ] - [ 0.0032512100000000, 0.0000829600000000, 0.0000710600000000 ] - [ 0.0000993800000000, 0.0000000700000000, 0.0000004900000000 ] - [ -0.0001431100000000, 0.0000012500000000, -0.0000013600000000 ] - [ 0.0000893200000000, 0.0000007000000000, 0.0000015700000000 ] - [ -0.0002885000000000, 0.0000014000000000, -0.0000005300000000 ] - [ 0.0001050900000000, -0.0000001700000000, -0.0000000600000000 ] - [ -0.0001110700000000, -0.0000010100000000, -0.0000000700000000 ] - [ 0.0000782700000000, -0.0000001300000000, -0.0000009700000000 ] - [ -0.0002885000000000, 0.0000014000000000, 0.0000005300000000 ] - [ 0.0001050900000000, -0.0000001700000000, 0.0000000600000000 ] - [ -0.0001110700000000, -0.0000010100000000, 0.0000000700000000 ] - [ 0.0000782700000000, -0.0000001300000000, 0.0000009700000000 ] - [ 0.0032512100000000, 0.0000829600000000, -0.0000710600000000 ] - [ 0.0000993800000000, 0.0000000700000000, -0.0000004900000000 ] - [ -0.0001431100000000, 0.0000012500000000, 0.0000013600000000 ] - [ 0.0000893200000000, 0.0000007000000000, -0.0000015700000000 ] - [ 0.0002178900000000, -0.0000755800000000, 0.0001152500000000 ] - [ 0.0002172800000000, 0.0000758200000000, -0.0001136700000000 ] - [ 0.0000711200000000, -0.0000475100000000, -0.0001107600000000 ] - [ 0.0000711400000000, 0.0000481800000000, 0.0001093600000000 ] - [ 0.0001401400000000, 0.0001551900000000, 0.0000505800000000 ] - [ 0.0001404000000000, -0.0001559100000000, -0.0000523600000000 ] - [ -0.0000284000000000, 0.0000184000000000, 0.0000055400000000 ] - [ -0.0000292900000000, -0.0000192200000000, -0.0000040200000000 ] - [ 0.0001401400000000, 0.0001551900000000, -0.0000505800000000 ] - [ 0.0001404000000000, -0.0001559100000000, 0.0000523600000000 ] - [ -0.0000284000000000, 0.0000184000000000, -0.0000055400000000 ] - [ -0.0000292900000000, -0.0000192200000000, 0.0000040200000000 ] - [ 0.0002178900000000, -0.0000755800000000, -0.0001152500000000 ] - [ 0.0002172800000000, 0.0000758200000000, 0.0001136700000000 ] - [ 0.0000711200000000, -0.0000475100000000, 0.0001107600000000 ] - [ 0.0000711400000000, 0.0000481800000000, -0.0001093600000000 ] - [ -0.0266119000000000, 0.0078618200000000, 0.0000000000000000 ] - [ 0.0002619000000000, 0.0080373800000000, 0.0000000000000000 ] - [ -0.0000243700000000, 0.0080328100000000, 0.0000000000000000 ] - [ 0.0001546400000000, 0.0080356000000000, 0.0000000000000000 ] - [ -0.0003670300000000, 0.0080318900000000, 0.0000000000000000 ] - [ 0.0002798300000000, 0.0080392500000000, 0.0000000000000000 ] - [ 0.0000106800000000, 0.0080421600000000, 0.0000000000000000 ] - [ 0.0001151000000000, 0.0080409900000000, 0.0000000000000000 ] - [ -0.0004980700000000, -0.0080346500000000, 0.0000024200000000 ] - [ 0.0002132900000000, -0.0080381100000000, 0.0000007200000000 ] - [ -0.0019110700000000, -0.0080273700000000, 0.0000043000000000 ] - [ 0.0001497700000000, -0.0080389800000000, 0.0000011000000000 ] - [ -0.0004980700000000, -0.0080346500000000, -0.0000024200000000 ] - [ 0.0002132900000000, -0.0080381100000000, -0.0000007200000000 ] - [ -0.0019110700000000, -0.0080273700000000, -0.0000043000000000 ] - [ 0.0001497700000000, -0.0080389800000000, -0.0000011000000000 ] - [ 0.0002113100000000, 0.0077525100000000, 0.0000000000000000 ] - [ 0.0002100200000000, 0.0083112700000000, 0.0000000000000000 ] - [ 0.0002104500000000, 0.0085408100000000, 0.0000000000000000 ] - [ 0.0002109300000000, 0.0075292000000000, 0.0000000000000000 ] - [ -0.0000618000000000, 0.0077568700000000, 0.0000000000000000 ] - [ -0.0000619400000000, 0.0083159000000000, 0.0000000000000000 ] - [ -0.0000614000000000, 0.0081171800000000, 0.0000000000000000 ] - [ -0.0000625200000000, 0.0079520900000000, 0.0000000000000000 ] - [ 0.0004655000000000, -0.0081245300000000, 0.0005153900000000 ] - [ 0.0004659300000000, -0.0079426400000000, -0.0005150800000000 ] - [ -0.0000229400000000, -0.0080174900000000, 0.0000880900000000 ] - [ -0.0000236900000000, -0.0080529000000000, -0.0000900200000000 ] - [ 0.0004655000000000, -0.0081245300000000, -0.0005153900000000 ] - [ 0.0004659300000000, -0.0079426400000000, 0.0005150800000000 ] - [ -0.0000229400000000, -0.0080174900000000, -0.0000880900000000 ] - [ -0.0000236900000000, -0.0080529000000000, 0.0000900200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014116200000000, 0.0003620600000000, 0.0000000000000000 ] - [ -0.0008995400000000, -0.0005291600000000, 0.0000000000000000 ] - [ -0.0008200200000000, -0.0008094300000000, 0.0000000000000000 ] - [ -0.0008959300000000, -0.0007384900000000, 0.0000000000000000 ] - [ -0.0010708000000000, -0.0004369100000000, 0.0000000000000000 ] - [ -0.0009152900000000, -0.0005659000000000, 0.0000000000000000 ] - [ -0.0008084200000000, -0.0007437200000000, 0.0000000000000000 ] - [ -0.0008842000000000, -0.0006809700000000, 0.0000000000000000 ] - [ 0.0007331500000000, 0.0004916900000000, 0.0001207800000000 ] - [ 0.0009308400000000, 0.0005678400000000, 0.0000578100000000 ] - [ 0.0014476800000000, 0.0006382900000000, -0.0001274700000000 ] - [ 0.0008666900000000, 0.0006852200000000, -0.0000061200000000 ] - [ 0.0007331500000000, 0.0004916900000000, -0.0001207800000000 ] - [ 0.0009308400000000, 0.0005678400000000, -0.0000578100000000 ] - [ 0.0014476800000000, 0.0006382900000000, 0.0001274700000000 ] - [ 0.0008666900000000, 0.0006852200000000, 0.0000061200000000 ] - [ -0.0007331500000000, 0.0004916900000000, 0.0001207800000000 ] - [ -0.0009308400000000, 0.0005678400000000, 0.0000578100000000 ] - [ -0.0014476800000000, 0.0006382900000000, -0.0001274700000000 ] - [ -0.0008666900000000, 0.0006852200000000, -0.0000061200000000 ] - [ -0.0007331500000000, 0.0004916900000000, -0.0001207800000000 ] - [ -0.0009308400000000, 0.0005678400000000, -0.0000578100000000 ] - [ -0.0014476800000000, 0.0006382900000000, 0.0001274700000000 ] - [ -0.0008666900000000, 0.0006852200000000, 0.0000061200000000 ] - [ -0.0014116200000000, 0.0003620600000000, 0.0000000000000000 ] - [ 0.0008995400000000, -0.0005291600000000, 0.0000000000000000 ] - [ 0.0008200200000000, -0.0008094300000000, 0.0000000000000000 ] - [ 0.0008959300000000, -0.0007384900000000, 0.0000000000000000 ] - [ 0.0010708000000000, -0.0004369100000000, 0.0000000000000000 ] - [ 0.0009152900000000, -0.0005659000000000, 0.0000000000000000 ] - [ 0.0008084200000000, -0.0007437200000000, 0.0000000000000000 ] - [ 0.0008842000000000, -0.0006809700000000, 0.0000000000000000 ] - [ 0.0006895800000000, 0.0024940300000000, 0.0000000000000000 ] - [ -0.0008492100000000, -0.0006107000000000, 0.0000000000000000 ] - [ -0.0005252600000000, -0.0013746800000000, 0.0000000000000000 ] - [ -0.0009492200000000, -0.0006243500000000, 0.0000000000000000 ] - [ -0.0009371600000000, -0.0004978500000000, 0.0000000000000000 ] - [ -0.0008877100000000, -0.0006271300000000, 0.0000000000000000 ] - [ -0.0005461800000000, -0.0006906300000000, 0.0000000000000000 ] - [ -0.0009433800000000, -0.0006260200000000, 0.0000000000000000 ] - [ 0.0005542800000000, 0.0014402000000000, -0.0003804800000000 ] - [ 0.0008667400000000, 0.0006434800000000, 0.0000103200000000 ] - [ 0.0008351800000000, 0.0001617600000000, 0.0000691600000000 ] - [ 0.0009519700000000, 0.0005984800000000, 0.0000016700000000 ] - [ 0.0005542800000000, 0.0014402000000000, 0.0003804800000000 ] - [ 0.0008667400000000, 0.0006434800000000, -0.0000103200000000 ] - [ 0.0008351800000000, 0.0001617600000000, -0.0000691600000000 ] - [ 0.0009519700000000, 0.0005984800000000, -0.0000016700000000 ] - [ -0.0005542800000000, 0.0014402000000000, -0.0003804800000000 ] - [ -0.0008667400000000, 0.0006434800000000, 0.0000103200000000 ] - [ -0.0008351800000000, 0.0001617600000000, 0.0000691600000000 ] - [ -0.0009519700000000, 0.0005984800000000, 0.0000016700000000 ] - [ -0.0005542800000000, 0.0014402000000000, 0.0003804800000000 ] - [ -0.0008667400000000, 0.0006434800000000, -0.0000103200000000 ] - [ -0.0008351800000000, 0.0001617600000000, -0.0000691600000000 ] - [ -0.0009519700000000, 0.0005984800000000, -0.0000016700000000 ] - [ -0.0006895800000000, 0.0024940300000000, 0.0000000000000000 ] - [ 0.0008492100000000, -0.0006107000000000, 0.0000000000000000 ] - [ 0.0005252600000000, -0.0013746800000000, 0.0000000000000000 ] - [ 0.0009492200000000, -0.0006243500000000, 0.0000000000000000 ] - [ 0.0009371600000000, -0.0004978500000000, 0.0000000000000000 ] - [ 0.0008877100000000, -0.0006271300000000, 0.0000000000000000 ] - [ 0.0005461800000000, -0.0006906300000000, 0.0000000000000000 ] - [ 0.0009433800000000, -0.0006260200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0327327000000000, 0.0261667500000000 ] - [ 0.0000000000000000, 0.0000115300000000, 0.0000301300000000 ] - [ 0.0000000000000000, -0.0000217400000000, -0.0003460900000000 ] - [ 0.0000000000000000, -0.0000012700000000, -0.0000297600000000 ] - [ 0.0000000000000000, 0.0003672500000000, 0.0002497800000000 ] - [ 0.0000000000000000, 0.0000077900000000, 0.0000194100000000 ] - [ 0.0000000000000000, -0.0002303300000000, -0.0002831100000000 ] - [ 0.0000000000000000, -0.0000172900000000, -0.0000220000000000 ] - [ 0.0000000000000000, 0.0003672500000000, -0.0002497800000000 ] - [ 0.0000000000000000, 0.0000077900000000, -0.0000194100000000 ] - [ 0.0000000000000000, -0.0002303300000000, 0.0002831100000000 ] - [ 0.0000000000000000, -0.0000172900000000, 0.0000220000000000 ] - [ 0.0000000000000000, 0.0327327000000000, -0.0261667500000000 ] - [ 0.0000000000000000, 0.0000115300000000, -0.0000301300000000 ] - [ 0.0000000000000000, -0.0000217400000000, 0.0003460900000000 ] - [ 0.0000000000000000, -0.0000012700000000, 0.0000297600000000 ] - [ -0.0001997900000000, 0.0000749400000000, 0.0000452000000000 ] - [ 0.0001997900000000, 0.0000749400000000, 0.0000452000000000 ] - [ 0.0000602100000000, -0.0000452800000000, -0.0000713500000000 ] - [ -0.0000602100000000, -0.0000452800000000, -0.0000713500000000 ] - [ -0.0000068200000000, -0.0000061000000000, 0.0000078400000000 ] - [ 0.0000068200000000, -0.0000061000000000, 0.0000078400000000 ] - [ 0.0000715000000000, -0.0000209700000000, -0.0000491700000000 ] - [ -0.0000715000000000, -0.0000209700000000, -0.0000491700000000 ] - [ -0.0000068200000000, -0.0000061000000000, -0.0000078400000000 ] - [ 0.0000068200000000, -0.0000061000000000, -0.0000078400000000 ] - [ 0.0000715000000000, -0.0000209700000000, 0.0000491700000000 ] - [ -0.0000715000000000, -0.0000209700000000, 0.0000491700000000 ] - [ -0.0001997900000000, 0.0000749400000000, -0.0000452000000000 ] - [ 0.0001997900000000, 0.0000749400000000, -0.0000452000000000 ] - [ 0.0000602100000000, -0.0000452800000000, 0.0000713500000000 ] - [ -0.0000602100000000, -0.0000452800000000, 0.0000713500000000 ] - [ 0.0000000000000000, -0.0757392700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0079391000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0087068300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0081143100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0070663800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0079864900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0095359900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0081029100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0069255900000000, -0.0011022800000000 ] - [ 0.0000000000000000, -0.0079881200000000, -0.0000336700000000 ] - [ 0.0000000000000000, -0.0045767500000000, 0.0037495400000000 ] - [ 0.0000000000000000, -0.0080787600000000, -0.0000025100000000 ] - [ 0.0000000000000000, -0.0069255900000000, 0.0011022800000000 ] - [ 0.0000000000000000, -0.0079881200000000, 0.0000336700000000 ] - [ 0.0000000000000000, -0.0045767500000000, -0.0037495400000000 ] - [ 0.0000000000000000, -0.0080787600000000, 0.0000025100000000 ] - [ -0.0005066900000000, 0.0081378300000000, 0.0000000000000000 ] - [ 0.0005066900000000, 0.0081378300000000, 0.0000000000000000 ] - [ 0.0002765900000000, 0.0081374000000000, 0.0000000000000000 ] - [ -0.0002765900000000, 0.0081374000000000, 0.0000000000000000 ] - [ -0.0000828700000000, 0.0080444800000000, 0.0000000000000000 ] - [ 0.0000828700000000, 0.0080444800000000, 0.0000000000000000 ] - [ 0.0002799700000000, 0.0080448400000000, 0.0000000000000000 ] - [ -0.0002799700000000, 0.0080448400000000, 0.0000000000000000 ] - [ -0.0000919700000000, -0.0083155000000000, -0.0000450800000000 ] - [ 0.0000919700000000, -0.0083155000000000, -0.0000450800000000 ] - [ 0.0000177600000000, -0.0078143000000000, -0.0000034300000000 ] - [ -0.0000177600000000, -0.0078143000000000, -0.0000034300000000 ] - [ -0.0000919700000000, -0.0083155000000000, 0.0000450800000000 ] - [ 0.0000919700000000, -0.0083155000000000, 0.0000450800000000 ] - [ 0.0000177600000000, -0.0078143000000000, 0.0000034300000000 ] - [ -0.0000177600000000, -0.0078143000000000, 0.0000034300000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032221200000000, -0.0015968300000000, 0.0000000000000000 ] - [ -0.0009181100000000, -0.0007188000000000, 0.0000000000000000 ] - [ -0.0009975900000000, -0.0004396300000000, 0.0000000000000000 ] - [ -0.0009216500000000, -0.0005097500000000, 0.0000000000000000 ] - [ -0.0007470200000000, -0.0008111000000000, 0.0000000000000000 ] - [ -0.0009026000000000, -0.0006821800000000, 0.0000000000000000 ] - [ -0.0010087700000000, -0.0005047500000000, 0.0000000000000000 ] - [ -0.0009333900000000, -0.0005676800000000, 0.0000000000000000 ] - [ 0.0010835800000000, 0.0007560000000000, -0.0001198700000000 ] - [ 0.0008868600000000, 0.0006803400000000, -0.0000578700000000 ] - [ 0.0003702100000000, 0.0006097500000000, 0.0001280200000000 ] - [ 0.0009512500000000, 0.0005628300000000, 0.0000061700000000 ] - [ 0.0010835800000000, 0.0007560000000000, 0.0001198700000000 ] - [ 0.0008868600000000, 0.0006803400000000, 0.0000578700000000 ] - [ 0.0003702100000000, 0.0006097500000000, -0.0001280200000000 ] - [ 0.0009512500000000, 0.0005628300000000, -0.0000061700000000 ] - [ -0.0010835800000000, 0.0007560000000000, -0.0001198700000000 ] - [ -0.0008868600000000, 0.0006803400000000, -0.0000578700000000 ] - [ -0.0003702100000000, 0.0006097500000000, 0.0001280200000000 ] - [ -0.0009512500000000, 0.0005628300000000, 0.0000061700000000 ] - [ -0.0010835800000000, 0.0007560000000000, 0.0001198700000000 ] - [ -0.0008868600000000, 0.0006803400000000, 0.0000578700000000 ] - [ -0.0003702100000000, 0.0006097500000000, -0.0001280200000000 ] - [ -0.0009512500000000, 0.0005628300000000, -0.0000061700000000 ] - [ 0.0032221200000000, -0.0015968300000000, 0.0000000000000000 ] - [ 0.0009181100000000, -0.0007188000000000, 0.0000000000000000 ] - [ 0.0009975900000000, -0.0004396300000000, 0.0000000000000000 ] - [ 0.0009216500000000, -0.0005097500000000, 0.0000000000000000 ] - [ 0.0007470200000000, -0.0008111000000000, 0.0000000000000000 ] - [ 0.0009026000000000, -0.0006821800000000, 0.0000000000000000 ] - [ 0.0010087700000000, -0.0005047500000000, 0.0000000000000000 ] - [ 0.0009333900000000, -0.0005676800000000, 0.0000000000000000 ] - [ -0.0024323000000000, -0.0036199000000000, 0.0000000000000000 ] - [ -0.0009684200000000, -0.0006374300000000, 0.0000000000000000 ] - [ -0.0012941500000000, 0.0001299300000000, 0.0000000000000000 ] - [ -0.0008685700000000, -0.0006241000000000, 0.0000000000000000 ] - [ -0.0008813400000000, -0.0007495600000000, 0.0000000000000000 ] - [ -0.0009301800000000, -0.0006207800000000, 0.0000000000000000 ] - [ -0.0012698600000000, -0.0005588200000000, 0.0000000000000000 ] - [ -0.0008742500000000, -0.0006223800000000, 0.0000000000000000 ] - [ 0.0012661200000000, -0.0001933000000000, 0.0003828300000000 ] - [ 0.0009508900000000, 0.0006049900000000, -0.0000102700000000 ] - [ 0.0009823300000000, 0.0010856100000000, -0.0000690500000000 ] - [ 0.0008658300000000, 0.0006496300000000, -0.0000014000000000 ] - [ 0.0012661200000000, -0.0001933000000000, -0.0003828300000000 ] - [ 0.0009508900000000, 0.0006049900000000, 0.0000102700000000 ] - [ 0.0009823300000000, 0.0010856100000000, 0.0000690500000000 ] - [ 0.0008658300000000, 0.0006496300000000, 0.0000014000000000 ] - [ -0.0012661200000000, -0.0001933000000000, 0.0003828300000000 ] - [ -0.0009508900000000, 0.0006049900000000, -0.0000102700000000 ] - [ -0.0009823300000000, 0.0010856100000000, -0.0000690500000000 ] - [ -0.0008658300000000, 0.0006496300000000, -0.0000014000000000 ] - [ -0.0012661200000000, -0.0001933000000000, -0.0003828300000000 ] - [ -0.0009508900000000, 0.0006049900000000, 0.0000102700000000 ] - [ -0.0009823300000000, 0.0010856100000000, 0.0000690500000000 ] - [ -0.0008658300000000, 0.0006496300000000, 0.0000014000000000 ] - [ 0.0024323000000000, -0.0036199000000000, 0.0000000000000000 ] - [ 0.0009684200000000, -0.0006374300000000, 0.0000000000000000 ] - [ 0.0012941500000000, 0.0001299300000000, 0.0000000000000000 ] - [ 0.0008685700000000, -0.0006241000000000, 0.0000000000000000 ] - [ 0.0008813400000000, -0.0007495600000000, 0.0000000000000000 ] - [ 0.0009301800000000, -0.0006207800000000, 0.0000000000000000 ] - [ 0.0012698600000000, -0.0005588200000000, 0.0000000000000000 ] - [ 0.0008742500000000, -0.0006223800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0337604900000000, -0.0272154000000000 ] - [ 0.0000000000000000, -0.0000119700000000, -0.0000288100000000 ] - [ 0.0000000000000000, 0.0000211100000000, 0.0003456200000000 ] - [ 0.0000000000000000, 0.0000038300000000, 0.0000246500000000 ] - [ 0.0000000000000000, -0.0003692900000000, -0.0002436600000000 ] - [ 0.0000000000000000, -0.0000076100000000, -0.0000207900000000 ] - [ 0.0000000000000000, 0.0002300400000000, 0.0002811500000000 ] - [ 0.0000000000000000, 0.0000155100000000, 0.0000267100000000 ] - [ 0.0000000000000000, -0.0003692900000000, 0.0002436600000000 ] - [ 0.0000000000000000, -0.0000076100000000, 0.0000207900000000 ] - [ 0.0000000000000000, 0.0002300400000000, -0.0002811500000000 ] - [ 0.0000000000000000, 0.0000155100000000, -0.0000267100000000 ] - [ 0.0000000000000000, -0.0337604900000000, 0.0272154000000000 ] - [ 0.0000000000000000, -0.0000119700000000, 0.0000288100000000 ] - [ 0.0000000000000000, 0.0000211100000000, -0.0003456200000000 ] - [ 0.0000000000000000, 0.0000038300000000, -0.0000246500000000 ] - [ 0.0001998400000000, -0.0000749300000000, -0.0000443700000000 ] - [ -0.0001998400000000, -0.0000749300000000, -0.0000443700000000 ] - [ -0.0000599600000000, 0.0000455600000000, 0.0000719500000000 ] - [ 0.0000599600000000, 0.0000455600000000, 0.0000719500000000 ] - [ 0.0000070500000000, 0.0000067800000000, -0.0000074900000000 ] - [ -0.0000070500000000, 0.0000067800000000, -0.0000074900000000 ] - [ -0.0000712300000000, 0.0000211900000000, 0.0000484900000000 ] - [ 0.0000712300000000, 0.0000211900000000, 0.0000484900000000 ] - [ 0.0000070500000000, 0.0000067800000000, 0.0000074900000000 ] - [ -0.0000070500000000, 0.0000067800000000, 0.0000074900000000 ] - [ -0.0000712300000000, 0.0000211900000000, -0.0000484900000000 ] - [ 0.0000712300000000, 0.0000211900000000, -0.0000484900000000 ] - [ 0.0001998400000000, -0.0000749300000000, 0.0000443700000000 ] - [ -0.0001998400000000, -0.0000749300000000, 0.0000443700000000 ] - [ -0.0000599600000000, 0.0000455600000000, -0.0000719500000000 ] - [ 0.0000599600000000, 0.0000455600000000, -0.0000719500000000 ] - [ 0.0000000000000000, 0.0936404400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0081302100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0073666400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0079596400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0090036200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0080866200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0065466500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0079712700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0091432700000000, 0.0011009000000000 ] - [ 0.0000000000000000, -0.0080857800000000, 0.0000329100000000 ] - [ 0.0000000000000000, -0.0115204500000000, -0.0037979600000000 ] - [ 0.0000000000000000, -0.0079925100000000, 0.0000040000000000 ] - [ 0.0000000000000000, -0.0091432700000000, -0.0011009000000000 ] - [ 0.0000000000000000, -0.0080857800000000, -0.0000329100000000 ] - [ 0.0000000000000000, -0.0115204500000000, 0.0037979600000000 ] - [ 0.0000000000000000, -0.0079925100000000, -0.0000040000000000 ] - [ 0.0005036200000000, 0.0079291800000000, 0.0000000000000000 ] - [ -0.0005036200000000, 0.0079291800000000, 0.0000000000000000 ] - [ -0.0002766500000000, 0.0079291600000000, 0.0000000000000000 ] - [ 0.0002766500000000, 0.0079291600000000, 0.0000000000000000 ] - [ 0.0000820500000000, 0.0080235600000000, 0.0000000000000000 ] - [ -0.0000820500000000, 0.0080235600000000, 0.0000000000000000 ] - [ -0.0002796700000000, 0.0080239200000000, 0.0000000000000000 ] - [ 0.0002796700000000, 0.0080239200000000, 0.0000000000000000 ] - [ 0.0000926500000000, -0.0077536600000000, 0.0000460000000000 ] - [ -0.0000926500000000, -0.0077536600000000, 0.0000460000000000 ] - [ -0.0000179400000000, -0.0082526600000000, 0.0000040100000000 ] - [ 0.0000179400000000, -0.0082526600000000, 0.0000040100000000 ] - [ 0.0000926500000000, -0.0077536600000000, -0.0000460000000000 ] - [ -0.0000926500000000, -0.0077536600000000, -0.0000460000000000 ] - [ -0.0000179400000000, -0.0082526600000000, -0.0000040100000000 ] - [ 0.0000179400000000, -0.0082526600000000, -0.0000040100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008971900000000, -0.0006212200000000, 0.0005054200000000 ] - [ -0.0009088000000000, -0.0006231400000000, 0.0001090500000000 ] - [ -0.0009091800000000, -0.0006229100000000, 0.0000518300000000 ] - [ -0.0009102200000000, -0.0006223600000000, 0.0000191200000000 ] - [ -0.0009084200000000, -0.0006226600000000, -0.0002864800000000 ] - [ -0.0009095600000000, -0.0006227400000000, -0.0001096400000000 ] - [ -0.0009091500000000, -0.0006230200000000, -0.0000517700000000 ] - [ -0.0009092700000000, -0.0006229700000000, -0.0000194800000000 ] - [ 0.0009863100000000, 0.0006937500000000, -0.0000031600000000 ] - [ 0.0008966500000000, 0.0006506600000000, -0.0000017200000000 ] - [ 0.0013383800000000, 0.0004570200000000, -0.0001344000000000 ] - [ 0.0008746500000000, 0.0005714100000000, -0.0000008200000000 ] - [ 0.0008317400000000, 0.0005524800000000, -0.0000030200000000 ] - [ 0.0009225700000000, 0.0005950900000000, -0.0000007000000000 ] - [ 0.0004789600000000, 0.0007897900000000, -0.0001341400000000 ] - [ 0.0009442100000000, 0.0006742300000000, -0.0000009200000000 ] - [ -0.0009863100000000, 0.0006937500000000, -0.0000031600000000 ] - [ -0.0008966500000000, 0.0006506600000000, -0.0000017200000000 ] - [ -0.0013383800000000, 0.0004570200000000, -0.0001344000000000 ] - [ -0.0008746500000000, 0.0005714100000000, -0.0000008200000000 ] - [ -0.0008317400000000, 0.0005524800000000, -0.0000030200000000 ] - [ -0.0009225700000000, 0.0005950900000000, -0.0000007000000000 ] - [ -0.0004789600000000, 0.0007897900000000, -0.0001341400000000 ] - [ -0.0009442100000000, 0.0006742300000000, -0.0000009200000000 ] - [ 0.0008971900000000, -0.0006212200000000, 0.0005054200000000 ] - [ 0.0009088000000000, -0.0006231400000000, 0.0001090500000000 ] - [ 0.0009091800000000, -0.0006229100000000, 0.0000518300000000 ] - [ 0.0009102200000000, -0.0006223600000000, 0.0000191200000000 ] - [ 0.0009084200000000, -0.0006226600000000, -0.0002864800000000 ] - [ 0.0009095600000000, -0.0006227400000000, -0.0001096400000000 ] - [ 0.0009091500000000, -0.0006230200000000, -0.0000517700000000 ] - [ 0.0009092700000000, -0.0006229700000000, -0.0000194800000000 ] - [ -0.0009155100000000, -0.0006319500000000, 0.0005883300000000 ] - [ -0.0009098600000000, -0.0006239200000000, 0.0000284200000000 ] - [ -0.0009093900000000, -0.0006244700000000, 0.0005859300000000 ] - [ -0.0009097500000000, -0.0006232500000000, 0.0000089500000000 ] - [ -0.0009097600000000, -0.0006241900000000, -0.0002223100000000 ] - [ -0.0009098400000000, -0.0006235800000000, -0.0000293400000000 ] - [ -0.0009104000000000, -0.0006229100000000, -0.0006424100000000 ] - [ -0.0009099500000000, -0.0006233400000000, -0.0000092800000000 ] - [ 0.0027786600000000, -0.0001834300000000, 0.0033915000000000 ] - [ 0.0009440900000000, 0.0006332400000000, 0.0000026500000000 ] - [ 0.0007422600000000, 0.0004530200000000, 0.0000062400000000 ] - [ 0.0009138300000000, 0.0006266200000000, -0.0000005900000000 ] - [ -0.0010357200000000, 0.0014642700000000, 0.0035114000000000 ] - [ 0.0008757900000000, 0.0006133700000000, 0.0000030000000000 ] - [ 0.0010773800000000, 0.0007933400000000, 0.0000060800000000 ] - [ 0.0009056600000000, 0.0006208700000000, -0.0000004900000000 ] - [ -0.0027786600000000, -0.0001834300000000, 0.0033915000000000 ] - [ -0.0009440900000000, 0.0006332400000000, 0.0000026500000000 ] - [ -0.0007422600000000, 0.0004530200000000, 0.0000062400000000 ] - [ -0.0009138300000000, 0.0006266200000000, -0.0000005900000000 ] - [ 0.0010357200000000, 0.0014642700000000, 0.0035114000000000 ] - [ -0.0008757900000000, 0.0006133700000000, 0.0000030000000000 ] - [ -0.0010773800000000, 0.0007933400000000, 0.0000060800000000 ] - [ -0.0009056600000000, 0.0006208700000000, -0.0000004900000000 ] - [ 0.0009155100000000, -0.0006319500000000, 0.0005883300000000 ] - [ 0.0009098600000000, -0.0006239200000000, 0.0000284200000000 ] - [ 0.0009093900000000, -0.0006244700000000, 0.0005859300000000 ] - [ 0.0009097500000000, -0.0006232500000000, 0.0000089500000000 ] - [ 0.0009097600000000, -0.0006241900000000, -0.0002223100000000 ] - [ 0.0009098400000000, -0.0006235800000000, -0.0000293400000000 ] - [ 0.0009104000000000, -0.0006229100000000, -0.0006424100000000 ] - [ 0.0009099500000000, -0.0006233400000000, -0.0000092800000000 ] - [ 0.0000000000000000, 0.0227410200000000, 0.0212437800000000 ] - [ 0.0000000000000000, 0.0000196100000000, -0.0000029800000000 ] - [ 0.0000000000000000, 0.0001929900000000, 0.0001701000000000 ] - [ 0.0000000000000000, 0.0000073400000000, 0.0000059400000000 ] - [ 0.0000000000000000, -0.0007754000000000, 0.0004375200000000 ] - [ 0.0000000000000000, -0.0000194300000000, 0.0000034900000000 ] - [ 0.0000000000000000, -0.0001622200000000, -0.0001844400000000 ] - [ 0.0000000000000000, -0.0000089800000000, -0.0000064400000000 ] - [ 0.0000000000000000, 0.0007773600000000, 0.0004330000000000 ] - [ 0.0000000000000000, 0.0000201200000000, 0.0000024900000000 ] - [ 0.0000000000000000, 0.0001633700000000, -0.0001826000000000 ] - [ 0.0000000000000000, 0.0000085900000000, -0.0000089200000000 ] - [ 0.0000000000000000, -0.0235147500000000, 0.0215969400000000 ] - [ 0.0000000000000000, -0.0000189900000000, -0.0000033100000000 ] - [ 0.0000000000000000, -0.0001945100000000, 0.0001690600000000 ] - [ 0.0000000000000000, -0.0000078100000000, 0.0000082100000000 ] - [ 0.0001063600000000, 0.0000783100000000, 0.0000641800000000 ] - [ -0.0001063600000000, 0.0000783100000000, 0.0000641800000000 ] - [ 0.0000090100000000, 0.0000244100000000, -0.0000018700000000 ] - [ -0.0000090100000000, 0.0000244100000000, -0.0000018700000000 ] - [ -0.0000858700000000, -0.0000902600000000, -0.0000692300000000 ] - [ 0.0000858700000000, -0.0000902600000000, -0.0000692300000000 ] - [ -0.0000288300000000, -0.0000352400000000, 0.0000004800000000 ] - [ 0.0000288300000000, -0.0000352400000000, 0.0000004800000000 ] - [ 0.0000856800000000, 0.0000908600000000, -0.0000704400000000 ] - [ -0.0000856800000000, 0.0000908600000000, -0.0000704400000000 ] - [ 0.0000293700000000, 0.0000349500000000, 0.0000009800000000 ] - [ -0.0000293700000000, 0.0000349500000000, 0.0000009800000000 ] - [ -0.0001058100000000, -0.0000785100000000, 0.0000645000000000 ] - [ 0.0001058100000000, -0.0000785100000000, 0.0000645000000000 ] - [ -0.0000087600000000, -0.0000247300000000, -0.0000019600000000 ] - [ 0.0000087600000000, -0.0000247300000000, -0.0000019600000000 ] - [ 0.0000000000000000, 0.0087879700000000, -0.0638754900000000 ] - [ 0.0000000000000000, 0.0080381300000000, -0.0000882800000000 ] - [ 0.0000000000000000, 0.0080369500000000, -0.0004246300000000 ] - [ 0.0000000000000000, 0.0080379300000000, -0.0000231600000000 ] - [ 0.0000000000000000, 0.0080363100000000, 0.0011415900000000 ] - [ 0.0000000000000000, 0.0080375900000000, 0.0000949300000000 ] - [ 0.0000000000000000, 0.0080394400000000, 0.0013596000000000 ] - [ 0.0000000000000000, 0.0080412800000000, 0.0000313100000000 ] - [ 0.0000000000000000, -0.0091387000000000, 0.0002397400000000 ] - [ 0.0000000000000000, -0.0080725800000000, 0.0000010600000000 ] - [ 0.0000000000000000, -0.0042809400000000, 0.0014486700000000 ] - [ 0.0000000000000000, -0.0080417700000000, 0.0000043600000000 ] - [ 0.0000000000000000, -0.0069364000000000, 0.0002355400000000 ] - [ 0.0000000000000000, -0.0080071800000000, -0.0000015900000000 ] - [ 0.0000000000000000, -0.0118271800000000, 0.0014583900000000 ] - [ 0.0000000000000000, -0.0080332500000000, 0.0000050200000000 ] - [ 0.0000008900000000, 0.0080394900000000, -0.0001622100000000 ] - [ -0.0000008900000000, 0.0080394900000000, -0.0001622100000000 ] - [ 0.0000001900000000, 0.0080377300000000, -0.0001621200000000 ] - [ -0.0000001900000000, 0.0080377300000000, -0.0001621200000000 ] - [ -0.0000001900000000, 0.0080393400000000, 0.0001509800000000 ] - [ 0.0000001900000000, 0.0080393400000000, 0.0001509800000000 ] - [ 0.0000001700000000, 0.0080375000000000, 0.0001520500000000 ] - [ -0.0000001700000000, 0.0080375000000000, 0.0001520500000000 ] - [ 0.0005136600000000, -0.0080855700000000, 0.0000933500000000 ] - [ -0.0005136600000000, -0.0080855700000000, 0.0000933500000000 ] - [ 0.0000894200000000, -0.0080423400000000, 0.0000187400000000 ] - [ -0.0000894200000000, -0.0080423400000000, 0.0000187400000000 ] - [ -0.0005154100000000, -0.0079921900000000, 0.0000928900000000 ] - [ 0.0005154100000000, -0.0079921900000000, 0.0000928900000000 ] - [ -0.0000896500000000, -0.0080338200000000, 0.0000179800000000 ] - [ 0.0000896500000000, -0.0080338200000000, 0.0000179800000000 ]