# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b042eefc-2a2a-4203-b7c4-77714d1b4401/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 ThSnI6 / P-31c (163) / materials id 28815](https://mdr.nims.go.jp/datasets/be35b419-8ce7-4817-9501-6d22e7796196) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.538782780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.769391390000000, 6.528777390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.884281120000001 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: I # 3 coordinates: [ 0.650314210000000, 0.992545380000000, 0.625549020000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.007454620000000, 0.657768830000000, 0.625549020000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.349685790000000, 0.342231170000000, 0.125549020000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.657768830000000, 0.007454620000000, 0.125549020000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.992545380000000, 0.650314210000000, 0.125549020000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.657768830000000, 0.650314210000000, 0.374450980000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.992545380000000, 0.342231170000000, 0.374450980000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.349685790000000, 0.007454620000000, 0.374450980000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.650314210000000, 0.657768830000000, 0.874450980000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.342231170000000, 0.992545380000000, 0.874450980000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.007454620000000, 0.349685790000000, 0.874450980000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.342231170000000, 0.349685790000000, 0.625549020000000 ] mass: 126.904470 - symbol: Th # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 232.038060 - symbol: Th # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.132647408631132, 0.076584017210610, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.153168034421220, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072023894601178 ] # c*unit_cell: lattice: - [ 7.538782780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.769391390000000, 6.528777390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.884281120000001 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.650314210000000, 0.992545380000000, 0.625549020000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.007454620000000, 0.657768830000000, 0.625549020000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.349685790000000, 0.342231170000000, 0.125549020000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.657768830000000, 0.007454620000000, 0.125549020000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.992545380000000, 0.650314210000000, 0.125549020000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.657768830000000, 0.650314210000000, 0.374450980000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.992545380000000, 0.342231170000000, 0.374450980000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.349685790000000, 0.007454620000000, 0.374450980000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.650314210000000, 0.657768830000000, 0.874450980000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.342231170000000, 0.992545380000000, 0.874450980000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.007454620000000, 0.349685790000000, 0.874450980000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.342231170000000, 0.349685790000000, 0.625549020000000 ] mass: 126.904470 reduced_to: 14 - symbol: Th # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 15 - symbol: Th # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 16supercell: lattice: - [ 15.077565560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.538782780000000, 13.057554780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.768562240000001 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: I # 17 coordinates: [ 0.325157105000000, 0.496272690000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.825157105000000, 0.496272690000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.325157105000000, 0.996272690000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.825157105000000, 0.996272690000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 21 coordinates: [ 0.325157105000000, 0.496272690000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 22 coordinates: [ 0.825157105000000, 0.496272690000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 23 coordinates: [ 0.325157105000000, 0.996272690000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 24 coordinates: [ 0.825157105000000, 0.996272690000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 25 coordinates: [ 0.003727310000000, 0.328884415000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.503727310000000, 0.328884415000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.003727310000000, 0.828884415000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.503727310000000, 0.828884415000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.003727310000000, 0.328884415000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 30 coordinates: [ 0.503727310000000, 0.328884415000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 31 coordinates: [ 0.003727310000000, 0.828884415000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 32 coordinates: [ 0.503727310000000, 0.828884415000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 33 coordinates: [ 0.174842895000000, 0.171115585000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.674842895000000, 0.171115585000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.174842895000000, 0.671115585000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.674842895000000, 0.671115585000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.174842895000000, 0.171115585000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 38 coordinates: [ 0.674842895000000, 0.171115585000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 39 coordinates: [ 0.174842895000000, 0.671115585000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 40 coordinates: [ 0.674842895000000, 0.671115585000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 41 coordinates: [ 0.328884415000000, 0.003727310000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.828884415000000, 0.003727310000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.328884415000000, 0.503727310000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.828884415000000, 0.503727310000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.328884415000000, 0.003727310000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 46 coordinates: [ 0.828884415000000, 0.003727310000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 47 coordinates: [ 0.328884415000000, 0.503727310000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 48 coordinates: [ 0.828884415000000, 0.503727310000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.496272690000000, 0.325157105000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.996272690000000, 0.325157105000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.496272690000000, 0.825157105000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.996272690000000, 0.825157105000000, 0.062774510000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.496272690000000, 0.325157105000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.996272690000000, 0.325157105000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.496272690000000, 0.825157105000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.996272690000000, 0.825157105000000, 0.562774510000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.328884415000000, 0.325157105000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.828884415000000, 0.325157105000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.328884415000000, 0.825157105000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.828884415000000, 0.825157105000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.328884415000000, 0.325157105000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 62 coordinates: [ 0.828884415000000, 0.325157105000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 63 coordinates: [ 0.328884415000000, 0.825157105000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 64 coordinates: [ 0.828884415000000, 0.825157105000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 65 coordinates: [ 0.496272690000000, 0.171115585000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.996272690000000, 0.171115585000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.496272690000000, 0.671115585000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.996272690000000, 0.671115585000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.496272690000000, 0.171115585000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.996272690000000, 0.171115585000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.496272690000000, 0.671115585000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.996272690000000, 0.671115585000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.174842895000000, 0.003727310000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.674842895000000, 0.003727310000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.174842895000000, 0.503727310000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.674842895000000, 0.503727310000000, 0.187225490000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.174842895000000, 0.003727310000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.674842895000000, 0.003727310000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.174842895000000, 0.503727310000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.674842895000000, 0.503727310000000, 0.687225490000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.325157105000000, 0.328884415000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.825157105000000, 0.328884415000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.325157105000000, 0.828884415000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.825157105000000, 0.828884415000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.325157105000000, 0.328884415000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.825157105000000, 0.328884415000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.325157105000000, 0.828884415000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.825157105000000, 0.828884415000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.171115585000000, 0.496272690000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.671115585000000, 0.496272690000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.171115585000000, 0.996272690000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.671115585000000, 0.996272690000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.171115585000000, 0.496272690000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.671115585000000, 0.496272690000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.171115585000000, 0.996272690000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.671115585000000, 0.996272690000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.003727310000000, 0.174842895000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.503727310000000, 0.174842895000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.003727310000000, 0.674842895000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.503727310000000, 0.674842895000000, 0.437225490000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.003727310000000, 0.174842895000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.503727310000000, 0.174842895000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.003727310000000, 0.674842895000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.503727310000000, 0.674842895000000, 0.937225490000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.171115585000000, 0.174842895000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.671115585000000, 0.174842895000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.171115585000000, 0.674842895000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.671115585000000, 0.674842895000000, 0.312774510000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.171115585000000, 0.174842895000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 110 coordinates: [ 0.671115585000000, 0.174842895000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 111 coordinates: [ 0.171115585000000, 0.674842895000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 112 coordinates: [ 0.671115585000000, 0.674842895000000, 0.812774510000000 ] mass: 126.904470 reduced_to: 105 - symbol: Th # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 121 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 122 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 123 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 124 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 125 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 126 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 127 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 128 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 121born_effective_charge:- # 1 (Sn) - [ 4.224314730000000, -0.701273680000000, 0.000000000000000 ] - [ 0.701273670000000, 4.224314730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.320494300000000 ]- # 2 (Sn) - [ 4.224314735361991, 0.701273670712759, 0.000000000000000 ] - [ -0.701273679287241, 4.224314724638008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.320494300000000 ]- # 3 (I) - [ -2.025143680000000, 0.984797520000000, 1.604393480000000 ] - [ 0.714071310000000, -1.255371140000000, -0.891151620000000 ] - [ 1.535216050000000, -1.089310160000000, -1.790688510000000 ]- # 4 (I) - [ -0.712182492562051, 0.043967186141366, -0.030436799767597 ] - [ -0.226759027055656, -2.568332327437948, 1.835021323706849 ] - [ 0.175762247763318, 1.874191177338661, -1.790688510000001 ]- # 5 (I) - [ -0.712182492562051, -0.043967186141366, -0.030436799767597 ] - [ 0.226759027055656, -2.568332327437948, -1.835021323706849 ] - [ 0.175762247763318, -1.874191177338661, -1.790688510000001 ]- # 6 (I) - [ -2.025143680000000, -0.984797520000000, 1.604393480000001 ] - [ -0.714071310000000, -1.255371140000000, 0.891151620000000 ] - [ 1.535216050000000, 1.089310159999999, -1.790688510000001 ]- # 7 (I) - [ -2.183446057437949, 0.622675387501652, -1.573956680232404 ] - [ 0.893401602963984, -1.097068762562051, 0.943869703706849 ] - [ -1.710978297763317, 0.784881017338662, -1.790688510000001 ]- # 8 (I) - [ -2.183446057437949, -0.622675387501652, -1.573956680232404 ] - [ -0.893401602963984, -1.097068762562051, -0.943869703706849 ] - [ -1.710978297763317, -0.784881017338662, -1.790688510000001 ]- # 9 (I) - [ -0.712182492562051, 0.043967186141366, -0.030436799767597 ] - [ -0.226759027055656, -2.568332327437948, 1.835021323706849 ] - [ 0.175762247763318, 1.874191177338661, -1.790688510000001 ]- # 10 (I) - [ -2.025143680000000, 0.984797520000000, 1.604393480000001 ] - [ 0.714071310000000, -1.255371140000000, -0.891151620000000 ] - [ 1.535216050000000, -1.089310159999999, -1.790688510000001 ]- # 11 (I) - [ -0.712182492562051, -0.043967186141366, -0.030436799767597 ] - [ 0.226759027055656, -2.568332327437948, -1.835021323706849 ] - [ 0.175762247763318, -1.874191177338661, -1.790688510000001 ]- # 12 (I) - [ -2.025143680000000, -0.984797520000000, 1.604393480000001 ] - [ -0.714071310000000, -1.255371140000000, 0.891151620000000 ] - [ 1.535216050000000, 1.089310159999999, -1.790688510000001 ]- # 13 (I) - [ -2.183446057437949, 0.622675387501652, -1.573956680232404 ] - [ 0.893401602963984, -1.097068762562051, 0.943869703706849 ] - [ -1.710978297763317, 0.784881017338662, -1.790688510000001 ]- # 14 (I) - [ -2.183446057437949, -0.622675387501652, -1.573956680232404 ] - [ -0.893401602963984, -1.097068762562051, -0.943869703706849 ] - [ -1.710978297763317, -0.784881017338662, -1.790688510000001 ]- # 15 (Th) - [ 5.617229720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.617229720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.423636780000001 ]- # 16 (Th) - [ 5.617229720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.617229720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.423636780000002 ]dielectric_constant: - [ 6.292310590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.292310590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.756734490000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0321132200000000, 0.0000015900000000, 0.0000024400000000 ] - [ 0.0029131000000000, -0.0006438800000000, -0.0000092300000000 ] - [ 0.0001544900000000, -0.0009461800000000, -0.0004498200000000 ] - [ 0.0012733500000000, 0.0015886600000000, 0.0004582700000000 ] - [ 0.0000800800000000, 0.0000001200000000, 0.0000002300000000 ] - [ -0.0000287300000000, 0.0000347000000000, -0.0000265600000000 ] - [ 0.0000122000000000, -0.0000112400000000, 0.0000380500000000 ] - [ -0.0000478000000000, -0.0000234400000000, -0.0000114400000000 ] - [ -0.0008298600000000, -0.0003953400000000, 0.0000003700000000 ] - [ 0.0012324700000000, 0.0000811200000000, -0.0003785700000000 ] - [ -0.0000274000000000, -0.0006447100000000, 0.0004203500000000 ] - [ -0.0000273900000000, 0.0008068800000000, -0.0000420400000000 ] - [ -0.0008327400000000, -0.0003964300000000, -0.0000004700000000 ] - [ 0.0012341900000000, 0.0000821500000000, -0.0003789800000000 ] - [ -0.0000263700000000, -0.0006468900000000, 0.0004211800000000 ] - [ -0.0000263400000000, 0.0008110300000000, -0.0000415400000000 ] - [ -0.0047709100000000, -0.0022239900000000, -0.0006469300000000 ] - [ -0.0046278000000000, -0.0022746600000000, -0.0007947200000000 ] - [ -0.0051420500000000, -0.0021030000000000, -0.0003854700000000 ] - [ -0.0046266800000000, -0.0021732300000000, -0.0007425500000000 ] - [ -0.0047438400000000, -0.0022530900000000, -0.0006943100000000 ] - [ -0.0042682600000000, -0.0027682500000000, -0.0011968100000000 ] - [ -0.0061337700000000, -0.0016446000000000, 0.0007652000000000 ] - [ -0.0044229800000000, -0.0025104600000000, -0.0012980600000000 ] - [ 0.0042683200000000, -0.0027216900000000, -0.0009107000000000 ] - [ 0.0043262500000000, -0.0031264400000000, -0.0005859100000000 ] - [ 0.0043130300000000, -0.0030107800000000, -0.0006663700000000 ] - [ 0.0042133400000000, -0.0031177500000000, -0.0005897000000000 ] - [ 0.0041592000000000, -0.0021471900000000, -0.0015232300000000 ] - [ 0.0037397700000000, -0.0045084300000000, 0.0005316400000000 ] - [ 0.0048613600000000, -0.0024640000000000, -0.0012222300000000 ] - [ 0.0041999000000000, -0.0029200900000000, -0.0007267000000000 ] - [ 0.0099391100000000, 0.0047174000000000, 0.0005956700000000 ] - [ 0.0039545100000000, 0.0032201700000000, -0.0005188000000000 ] - [ 0.0039714200000000, 0.0037482300000000, -0.0002151000000000 ] - [ 0.0043367000000000, 0.0013597400000000, -0.0015758900000000 ] - [ 0.0042945700000000, 0.0029917800000000, -0.0006962900000000 ] - [ 0.0042791400000000, 0.0030042100000000, -0.0006750300000000 ] - [ 0.0042924200000000, 0.0030197700000000, -0.0006797300000000 ] - [ 0.0042798900000000, 0.0030538300000000, -0.0006361400000000 ] - [ -0.0057363400000000, 0.0020713600000000, -0.0001681500000000 ] - [ 0.0019592900000000, -0.0039141900000000, -0.0021499500000000 ] - [ -0.0051253800000000, 0.0015317000000000, -0.0003075600000000 ] - [ -0.0047643800000000, 0.0024401600000000, -0.0007368000000000 ] - [ -0.0047374900000000, 0.0022193300000000, -0.0006859800000000 ] - [ -0.0048054100000000, 0.0021832700000000, -0.0006205800000000 ] - [ -0.0047228800000000, 0.0022166200000000, -0.0006969300000000 ] - [ -0.0047686400000000, 0.0021947300000000, -0.0006662700000000 ] - [ 0.0003294100000000, -0.0052826500000000, -0.0007551000000000 ] - [ 0.0013237400000000, -0.0052271100000000, -0.0002701600000000 ] - [ -0.0010867300000000, -0.0051465200000000, -0.0014887900000000 ] - [ 0.0000286300000000, -0.0085845400000000, -0.0002516400000000 ] - [ 0.0004643500000000, -0.0052283600000000, -0.0006693400000000 ] - [ 0.0004583600000000, -0.0052175700000000, -0.0006886900000000 ] - [ 0.0004993500000000, -0.0052377800000000, -0.0006340500000000 ] - [ 0.0004545400000000, -0.0051953300000000, -0.0006935500000000 ] - [ -0.0009516100000000, -0.0055868100000000, 0.0000915100000000 ] - [ -0.0003804800000000, -0.0051116700000000, 0.0007514200000000 ] - [ -0.0012961300000000, -0.0053516600000000, -0.0000004400000000 ] - [ 0.0007239000000000, -0.0053060900000000, 0.0018471700000000 ] - [ -0.0005034700000000, -0.0053414700000000, 0.0006263900000000 ] - [ -0.0005833000000000, -0.0052308300000000, 0.0005669100000000 ] - [ -0.0004191900000000, -0.0052344700000000, 0.0007108400000000 ] - [ -0.0004123900000000, -0.0051127000000000, 0.0007394600000000 ] - [ -0.0043730500000000, 0.0031146600000000, 0.0006133700000000 ] - [ -0.0037150600000000, 0.0035676300000000, 0.0001183800000000 ] - [ -0.0048311800000000, 0.0015322700000000, 0.0018675400000000 ] - [ -0.0044139400000000, 0.0038856100000000, -0.0001813000000000 ] - [ -0.0043596200000000, 0.0029172700000000, 0.0007504300000000 ] - [ -0.0042599200000000, 0.0030241000000000, 0.0006740100000000 ] - [ -0.0042466000000000, 0.0029081900000000, 0.0007546900000000 ] - [ -0.0043049000000000, 0.0033143100000000, 0.0004287600000000 ] - [ 0.0050885100000000, 0.0018990200000000, 0.0000439700000000 ] - [ 0.0033828800000000, 0.0027617200000000, 0.0021016800000000 ] - [ 0.0052455200000000, 0.0016386200000000, 0.0001428700000000 ] - [ 0.0047695200000000, 0.0021544100000000, 0.0006458100000000 ] - [ 0.0048865500000000, 0.0022345900000000, 0.0005978500000000 ] - [ 0.0043704100000000, 0.0023046900000000, 0.0009552500000000 ] - [ 0.0048851800000000, 0.0021328300000000, 0.0005454800000000 ] - [ 0.0047420400000000, 0.0021832800000000, 0.0006933000000000 ] - [ -0.0042937500000000, -0.0029822900000000, 0.0007046800000000 ] - [ -0.0042808900000000, -0.0030163200000000, 0.0006612400000000 ] - [ -0.0042940600000000, -0.0030314700000000, 0.0006662400000000 ] - [ -0.0042789600000000, -0.0030443500000000, 0.0006447200000000 ] - [ -0.0042370600000000, -0.0046813800000000, -0.0002351900000000 ] - [ -0.0046045400000000, -0.0022866300000000, 0.0011269200000000 ] - [ -0.0046197300000000, -0.0028143500000000, 0.0008233000000000 ] - [ 0.0013455000000000, -0.0014157700000000, 0.0018608100000000 ] - [ 0.0047444800000000, -0.0022122700000000, 0.0006738500000000 ] - [ 0.0047903500000000, -0.0021903500000000, 0.0006431200000000 ] - [ 0.0047079000000000, -0.0022234600000000, 0.0007192900000000 ] - [ 0.0047751800000000, -0.0021876100000000, 0.0006542700000000 ] - [ 0.0047492600000000, -0.0019668200000000, 0.0006026100000000 ] - [ 0.0043875000000000, -0.0028769300000000, 0.0010334300000000 ] - [ 0.0118549400000000, -0.0083425300000000, -0.0010852400000000 ] - [ 0.0037749100000000, -0.0023418800000000, 0.0011777200000000 ] - [ -0.0004850400000000, 0.0052471000000000, 0.0006465300000000 ] - [ -0.0004401000000000, 0.0052042200000000, 0.0007062500000000 ] - [ -0.0004810200000000, 0.0052246200000000, 0.0006516700000000 ] - [ -0.0004754200000000, 0.0052139900000000, 0.0006707300000000 ] - [ -0.0009538000000000, 0.0019181100000000, 0.0010281100000000 ] - [ -0.0020296300000000, 0.0052953700000000, -0.0001490000000000 ] - [ 0.0003879000000000, 0.0052160700000000, 0.0010718200000000 ] - [ -0.0006110500000000, 0.0051592700000000, 0.0005847100000000 ] - [ 0.0005275700000000, 0.0053296900000000, -0.0006021600000000 ] - [ 0.0005214800000000, 0.0052084500000000, -0.0006302400000000 ] - [ 0.0003574100000000, 0.0052119500000000, -0.0007741700000000 ] - [ 0.0004378400000000, 0.0051021000000000, -0.0007141100000000 ] - [ 0.0016670600000000, 0.0051355400000000, 0.0005107100000000 ] - [ -0.0003601300000000, 0.0050901800000000, -0.0013445700000000 ] - [ 0.0005601900000000, 0.0053315200000000, -0.0005894400000000 ] - [ -0.0000132700000000, 0.0048529800000000, -0.0012536000000000 ] - [ 0.0000763400000000, -0.0000905100000000, -0.0001168900000000 ] - [ -0.0001481700000000, -0.0001730500000000, 0.0000363500000000 ] - [ 0.0002030700000000, 0.0001220200000000, 0.0000006600000000 ] - [ -0.0001086800000000, 0.0000619000000000, 0.0000809300000000 ] - [ 0.0035538200000000, 0.0081387300000000, -0.0059799300000000 ] - [ 0.0046360700000000, -0.0004476900000000, 0.0034403700000000 ] - [ 0.0003611200000000, -0.0005360400000000, 0.0000001800000000 ] - [ -0.0033557500000000, 0.0029050200000000, 0.0025391100000000 ] - [ -0.0033375000000000, 0.0028911800000000, 0.0025250600000000 ] - [ 0.0003608200000000, -0.0005349600000000, -0.0000005800000000 ] - [ 0.0046190200000000, -0.0004620700000000, 0.0034361700000000 ] - [ 0.0035350900000000, 0.0081156000000000, -0.0059621900000000 ] - [ -0.0001069500000000, 0.0000610100000000, 0.0000802300000000 ] - [ 0.0002049500000000, 0.0001220400000000, 0.0000000700000000 ] - [ -0.0001475900000000, -0.0001747500000000, 0.0000352500000000 ] - [ 0.0000765400000000, -0.0000914700000000, -0.0001157400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0293430400000000 ] - [ -0.0000076100000000, 0.0005250000000000, -0.0031385000000000 ] - [ -0.0004508600000000, -0.0002690900000000, -0.0031385000000000 ] - [ 0.0004584700000000, -0.0002559100000000, -0.0031385000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010128000000000 ] - [ -0.0000263400000000, -0.0000285400000000, 0.0009314700000000 ] - [ 0.0000378900000000, -0.0000085400000000, 0.0009314700000000 ] - [ -0.0000115500000000, 0.0000370800000000, 0.0009314700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014890100000000 ] - [ -0.0003771600000000, 0.0002662200000000, 0.0007788600000000 ] - [ -0.0000419800000000, -0.0004597400000000, 0.0007788600000000 ] - [ 0.0004191300000000, 0.0001935100000000, 0.0007788600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014877100000000 ] - [ -0.0003803800000000, 0.0002673600000000, 0.0007800000000000 ] - [ -0.0000413500000000, -0.0004631000000000, 0.0007800000000000 ] - [ 0.0004217300000000, 0.0001957400000000, 0.0007800000000000 ] - [ -0.0045333700000000, -0.0024076200000000, -0.0009747600000000 ] - [ -0.0044916100000000, -0.0023680300000000, -0.0009851800000000 ] - [ -0.0044050100000000, -0.0024594200000000, -0.0010990300000000 ] - [ -0.0043321800000000, -0.0025066500000000, -0.0011568600000000 ] - [ -0.0048066600000000, -0.0021166200000000, -0.0005608000000000 ] - [ -0.0042567400000000, -0.0027980100000000, -0.0011567300000000 ] - [ -0.0040670500000000, -0.0024866600000000, -0.0013465800000000 ] - [ -0.0046524200000000, -0.0023677500000000, -0.0012030800000000 ] - [ 0.0043324200000000, -0.0025851400000000, -0.0010990300000000 ] - [ 0.0042965800000000, -0.0027058400000000, -0.0009851800000000 ] - [ 0.0043369200000000, -0.0024984500000000, -0.0011568600000000 ] - [ 0.0043517500000000, -0.0027222000000000, -0.0009747600000000 ] - [ 0.0041870300000000, -0.0022788300000000, -0.0013465800000000 ] - [ 0.0045515100000000, -0.0022874400000000, -0.0011567300000000 ] - [ 0.0043767500000000, -0.0028452400000000, -0.0012030800000000 ] - [ 0.0042363700000000, -0.0031043800000000, -0.0005608000000000 ] - [ 0.0096748500000000, 0.0047999200000000, 0.0014670000000000 ] - [ 0.0044527200000000, 0.0034937300000000, -0.0002315800000000 ] - [ 0.0037000700000000, 0.0044724600000000, 0.0003388300000000 ] - [ 0.0041516700000000, 0.0046641300000000, 0.0005643300000000 ] - [ 0.0043259700000000, 0.0026213600000000, -0.0010651200000000 ] - [ 0.0043248800000000, 0.0026537600000000, -0.0010264700000000 ] - [ 0.0043377100000000, 0.0026163000000000, -0.0010642000000000 ] - [ 0.0043227200000000, 0.0026045700000000, -0.0010686300000000 ] - [ -0.0061150900000000, 0.0012633900000000, 0.0005643300000000 ] - [ -0.0089942800000000, 0.0059787100000000, 0.0014670000000000 ] - [ -0.0057233000000000, 0.0009681300000000, 0.0003388300000000 ] - [ -0.0052520200000000, 0.0021093000000000, -0.0002315800000000 ] - [ -0.0044169800000000, 0.0024413000000000, -0.0010686300000000 ] - [ -0.0044331500000000, 0.0024357300000000, -0.0010651200000000 ] - [ -0.0044346400000000, 0.0024484200000000, -0.0010642000000000 ] - [ -0.0044606600000000, 0.0024185700000000, -0.0010264700000000 ] - [ 0.0007993000000000, -0.0056030300000000, -0.0002315800000000 ] - [ 0.0019634200000000, -0.0059275200000000, 0.0005643300000000 ] - [ 0.0020232300000000, -0.0054405800000000, 0.0003388300000000 ] - [ -0.0006805700000000, -0.0107786300000000, 0.0014670000000000 ] - [ 0.0001357800000000, -0.0050723300000000, -0.0010264700000000 ] - [ 0.0000942600000000, -0.0050458700000000, -0.0010686300000000 ] - [ 0.0000969300000000, -0.0050647200000000, -0.0010642000000000 ] - [ 0.0001071700000000, -0.0050570800000000, -0.0010651200000000 ] - [ -0.0010615100000000, -0.0056721700000000, -0.0000042900000000 ] - [ -0.0003737800000000, -0.0052198800000000, 0.0007773600000000 ] - [ -0.0012371400000000, -0.0053553000000000, 0.0001831600000000 ] - [ -0.0006656400000000, -0.0052268600000000, 0.0001347000000000 ] - [ -0.0008714600000000, -0.0053967100000000, 0.0002395200000000 ] - [ -0.0007616600000000, -0.0053106400000000, 0.0003644900000000 ] - [ -0.0007482400000000, -0.0053667400000000, 0.0003540700000000 ] - [ -0.0009471900000000, -0.0054351000000000, 0.0001830600000000 ] - [ -0.0043336600000000, 0.0029336400000000, 0.0007773600000000 ] - [ -0.0041937800000000, 0.0031898900000000, 0.0001347000000000 ] - [ -0.0040192500000000, 0.0037490400000000, 0.0001831600000000 ] - [ -0.0043814900000000, 0.0037553800000000, -0.0000042900000000 ] - [ -0.0042183200000000, 0.0033149300000000, 0.0003644900000000 ] - [ -0.0042333400000000, 0.0035378400000000, 0.0001830600000000 ] - [ -0.0042736200000000, 0.0033313600000000, 0.0003540700000000 ] - [ -0.0042379600000000, 0.0034530600000000, 0.0002395200000000 ] - [ 0.0048594200000000, 0.0020369700000000, 0.0001347000000000 ] - [ 0.0054429900000000, 0.0019167900000000, -0.0000042900000000 ] - [ 0.0052563900000000, 0.0016062600000000, 0.0001831600000000 ] - [ 0.0047074400000000, 0.0022862400000000, 0.0007773600000000 ] - [ 0.0051805300000000, 0.0018972600000000, 0.0001830600000000 ] - [ 0.0051094200000000, 0.0019436500000000, 0.0002395200000000 ] - [ 0.0050218500000000, 0.0020353800000000, 0.0003540700000000 ] - [ 0.0049799700000000, 0.0019957000000000, 0.0003644900000000 ] - [ -0.0042474300000000, -0.0034323400000000, 0.0002708100000000 ] - [ -0.0042322100000000, -0.0034206800000000, 0.0002751800000000 ] - [ -0.0042451700000000, -0.0033830000000000, 0.0003130300000000 ] - [ -0.0042442000000000, -0.0034156500000000, 0.0002742200000000 ] - [ -0.0044207000000000, -0.0013721100000000, 0.0019072300000000 ] - [ -0.0048683800000000, -0.0015647900000000, 0.0016797100000000 ] - [ -0.0041187300000000, -0.0025420400000000, 0.0011085100000000 ] - [ 0.0010215200000000, -0.0013890000000000, 0.0027125900000000 ] - [ 0.0050523500000000, -0.0019849300000000, 0.0003130300000000 ] - [ 0.0050785000000000, -0.0019548600000000, 0.0002751800000000 ] - [ 0.0050801400000000, -0.0019677600000000, 0.0002742200000000 ] - [ 0.0050962100000000, -0.0019622100000000, 0.0002708100000000 ] - [ 0.0042608300000000, -0.0022959000000000, 0.0011085100000000 ] - [ 0.0037893400000000, -0.0034337500000000, 0.0016797100000000 ] - [ 0.0006921500000000, 0.0015791600000000, 0.0027125900000000 ] - [ 0.0033986400000000, -0.0031423800000000, 0.0019072300000000 ] - [ -0.0008359400000000, 0.0053834100000000, 0.0002742200000000 ] - [ -0.0008462900000000, 0.0053755400000000, 0.0002751800000000 ] - [ -0.0008487800000000, 0.0053945500000000, 0.0002708100000000 ] - [ -0.0008071800000000, 0.0053679200000000, 0.0003130300000000 ] - [ -0.0017136700000000, -0.0001901600000000, 0.0027125900000000 ] - [ 0.0010790500000000, 0.0049985400000000, 0.0016797100000000 ] - [ 0.0010220700000000, 0.0045145000000000, 0.0019072300000000 ] - [ -0.0001421100000000, 0.0048379400000000, 0.0011085100000000 ] - [ -0.0000047400000000, 0.0050051000000000, -0.0011568600000000 ] - [ 0.0001950300000000, 0.0050738700000000, -0.0009851800000000 ] - [ 0.0001816200000000, 0.0051298300000000, -0.0009747600000000 ] - [ 0.0000725800000000, 0.0050445600000000, -0.0010990300000000 ] - [ 0.0002756700000000, 0.0052129900000000, -0.0012030800000000 ] - [ -0.0002947800000000, 0.0050854400000000, -0.0011567300000000 ] - [ 0.0005702800000000, 0.0052210000000000, -0.0005608000000000 ] - [ -0.0001199900000000, 0.0047655000000000, -0.0013465800000000 ] - [ 0.0001311100000000, 0.0000943600000000, 0.0014323100000000 ] - [ -0.0001472700000000, 0.0000663600000000, 0.0014323100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012714900000000 ] - [ 0.0000161600000000, -0.0001607200000000, 0.0014323100000000 ] - [ -0.0028464700000000, -0.0054844100000000, 0.0027978400000000 ] - [ 0.0061728700000000, 0.0002770800000000, 0.0027978400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006306200000000 ] - [ -0.0033264000000000, 0.0052073200000000, 0.0027978400000000 ] - [ -0.0033190600000000, 0.0052104900000000, 0.0028038800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006264600000000 ] - [ 0.0061719500000000, 0.0002691400000000, 0.0028038800000000 ] - [ -0.0028528900000000, -0.0054796400000000, 0.0028038800000000 ] - [ 0.0000161400000000, -0.0001595200000000, 0.0014316200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012732000000000 ] - [ -0.0001462200000000, 0.0000657800000000, 0.0014316200000000 ] - [ 0.0001300800000000, 0.0000937400000000, 0.0014316200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000147700000000, 0.0000668200000000, 0.0002238900000000 ] - [ 0.0001291900000000, 0.0000584200000000, 0.0002662100000000 ] - [ -0.0003877200000000, -0.0000844200000000, 0.0003535800000000 ] - [ 0.0001301800000000, -0.0000666300000000, 0.0004256800000000 ] - [ 0.0000128200000000, -0.0001555800000000, -0.0000502400000000 ] - [ 0.0004901800000000, 0.0008940200000000, 0.0005012400000000 ] - [ -0.0013758700000000, -0.0001476100000000, 0.0006879300000000 ] - [ 0.0003349500000000, -0.0004144700000000, 0.0001064900000000 ] - [ -0.0000080900000000, 0.0000137200000000, -0.0004972200000000 ] - [ -0.0003710800000000, 0.0007652100000000, -0.0009710500000000 ] - [ -0.0009869200000000, -0.0010646600000000, -0.0013604900000000 ] - [ 0.0070669600000000, 0.0009273600000000, -0.0042815400000000 ] - [ -0.0000133500000000, -0.0000112100000000, 0.0002968200000000 ] - [ 0.0000330800000000, -0.0000141800000000, 0.0003227700000000 ] - [ 0.0000183900000000, 0.0000208800000000, 0.0003403700000000 ] - [ -0.0000496800000000, 0.0000065800000000, 0.0003248400000000 ] - [ -0.0275745000000000, 0.0070693100000000, 0.0146937800000000 ] - [ -0.0046394100000000, -0.0021672600000000, -0.0006639800000000 ] - [ -0.0047773100000000, -0.0023558000000000, -0.0006482300000000 ] - [ -0.0049763500000000, -0.0020358200000000, -0.0004252100000000 ] - [ -0.0046305600000000, -0.0022878600000000, -0.0008206600000000 ] - [ -0.0046420400000000, -0.0022873200000000, -0.0008086000000000 ] - [ -0.0046540500000000, -0.0022845600000000, -0.0007993800000000 ] - [ -0.0046490500000000, -0.0022799700000000, -0.0007969900000000 ] - [ 0.0053153800000000, -0.0024428300000000, -0.0006589200000000 ] - [ 0.0043780300000000, -0.0043112300000000, 0.0002029200000000 ] - [ 0.0044351900000000, -0.0031059100000000, -0.0005313800000000 ] - [ 0.0035861000000000, -0.0046069700000000, 0.0006392600000000 ] - [ 0.0043003300000000, -0.0028870400000000, -0.0007993900000000 ] - [ 0.0043012600000000, -0.0028892900000000, -0.0007995500000000 ] - [ 0.0043045000000000, -0.0028802900000000, -0.0008049600000000 ] - [ 0.0042991700000000, -0.0028684600000000, -0.0008139000000000 ] - [ 0.0042677500000000, 0.0028878300000000, -0.0007843400000000 ] - [ 0.0044698100000000, 0.0025736200000000, -0.0010070000000000 ] - [ 0.0042840100000000, 0.0030685500000000, -0.0006303900000000 ] - [ 0.0042490200000000, 0.0029898300000000, -0.0007293000000000 ] - [ 0.0042835900000000, 0.0030686300000000, -0.0006505800000000 ] - [ 0.0042439400000000, 0.0027042200000000, -0.0009384500000000 ] - [ 0.0043994800000000, 0.0028121900000000, -0.0008761900000000 ] - [ 0.0042978300000000, 0.0029612500000000, -0.0007455400000000 ] - [ -0.0047590900000000, 0.0021633200000000, -0.0006399000000000 ] - [ -0.0046639200000000, 0.0023150200000000, -0.0007786700000000 ] - [ -0.0047429700000000, 0.0022375600000000, -0.0007455000000000 ] - [ -0.0042139800000000, 0.0023693500000000, -0.0012173100000000 ] - [ -0.0046637000000000, 0.0022606200000000, -0.0008254100000000 ] - [ -0.0047589200000000, 0.0022162700000000, -0.0006890900000000 ] - [ -0.0047423800000000, 0.0023043800000000, -0.0007484800000000 ] - [ -0.0042162700000000, 0.0024177900000000, -0.0011362300000000 ] - [ 0.0002148800000000, -0.0051995200000000, -0.0010205700000000 ] - [ 0.0003780500000000, -0.0052021800000000, -0.0007247400000000 ] - [ 0.0003343800000000, -0.0051370000000000, -0.0008022300000000 ] - [ 0.0004977700000000, -0.0052077700000000, -0.0006447300000000 ] - [ 0.0003740200000000, -0.0051071000000000, -0.0008025000000000 ] - [ 0.0002880000000000, -0.0051643800000000, -0.0008496400000000 ] - [ 0.0003486600000000, -0.0052190700000000, -0.0007675800000000 ] - [ 0.0004820400000000, -0.0052165300000000, -0.0006837800000000 ] - [ -0.0013931900000000, -0.0057547600000000, -0.0000694100000000 ] - [ 0.0004885600000000, -0.0048959900000000, 0.0014016000000000 ] - [ -0.0002921600000000, -0.0051651800000000, 0.0008331800000000 ] - [ -0.0003376500000000, -0.0050859300000000, 0.0007975800000000 ] - [ -0.0005834700000000, -0.0052581800000000, 0.0005555500000000 ] - [ -0.0006138600000000, -0.0052882400000000, 0.0005065200000000 ] - [ -0.0005927900000000, -0.0052816000000000, 0.0005374000000000 ] - [ -0.0005746300000000, -0.0052683300000000, 0.0005660400000000 ] - [ -0.0042574300000000, 0.0021531100000000, 0.0011939100000000 ] - [ -0.0043698700000000, 0.0028108300000000, 0.0008051800000000 ] - [ -0.0044227100000000, 0.0040020400000000, 0.0000891300000000 ] - [ -0.0041908800000000, 0.0028606400000000, 0.0008269300000000 ] - [ -0.0042613800000000, 0.0031819000000000, 0.0005076000000000 ] - [ -0.0042798000000000, 0.0031525400000000, 0.0005481100000000 ] - [ -0.0042832800000000, 0.0031214200000000, 0.0005690600000000 ] - [ -0.0042610800000000, 0.0031394100000000, 0.0005398900000000 ] - [ 0.0046846700000000, 0.0022140900000000, 0.0007445400000000 ] - [ 0.0045578100000000, 0.0024159700000000, 0.0009124700000000 ] - [ 0.0049490100000000, 0.0024141700000000, 0.0015665500000000 ] - [ 0.0103578800000000, 0.0000602400000000, -0.0039105100000000 ] - [ 0.0048857500000000, 0.0021080900000000, 0.0005254200000000 ] - [ 0.0048311500000000, 0.0021460400000000, 0.0005746200000000 ] - [ 0.0048443400000000, 0.0021453100000000, 0.0005594600000000 ] - [ 0.0049136400000000, 0.0021031800000000, 0.0004909100000000 ] - [ -0.0042710000000000, -0.0030275800000000, 0.0012231000000000 ] - [ -0.0042841000000000, -0.0027958800000000, 0.0008606900000000 ] - [ -0.0029674400000000, -0.0058725800000000, -0.0015843400000000 ] - [ -0.0042935200000000, -0.0027895800000000, 0.0008927000000000 ] - [ -0.0042730500000000, -0.0031756700000000, 0.0005190600000000 ] - [ -0.0042505700000000, -0.0031405000000000, 0.0005464700000000 ] - [ -0.0042862400000000, -0.0031354300000000, 0.0005540400000000 ] - [ -0.0042731200000000, -0.0031277200000000, 0.0005588900000000 ] - [ 0.0070683900000000, -0.0013870500000000, -0.0019342500000000 ] - [ 0.0046219200000000, -0.0023489300000000, 0.0009040200000000 ] - [ 0.0046478900000000, -0.0024460700000000, 0.0008831500000000 ] - [ 0.0046474000000000, -0.0023146500000000, 0.0008128300000000 ] - [ 0.0049728100000000, -0.0020870600000000, 0.0004526100000000 ] - [ 0.0048648900000000, -0.0021032300000000, 0.0005276900000000 ] - [ 0.0048331300000000, -0.0021514000000000, 0.0005769600000000 ] - [ 0.0048330700000000, -0.0021389300000000, 0.0005627500000000 ] - [ -0.0004871500000000, 0.0052743100000000, 0.0006861000000000 ] - [ -0.0001845300000000, 0.0050596100000000, 0.0009595600000000 ] - [ -0.0000123900000000, 0.0051585800000000, 0.0010537200000000 ] - [ -0.0019968900000000, 0.0058893800000000, 0.0002741200000000 ] - [ -0.0005539900000000, 0.0052518100000000, 0.0005777800000000 ] - [ -0.0005924000000000, 0.0052629500000000, 0.0005396200000000 ] - [ -0.0005814200000000, 0.0052689700000000, 0.0005500400000000 ] - [ -0.0006200800000000, 0.0053029200000000, 0.0005112600000000 ] - [ 0.0005627700000000, 0.0051874600000000, -0.0005410800000000 ] - [ 0.0006976000000000, 0.0052646000000000, -0.0004722400000000 ] - [ 0.0035402500000000, 0.0046338900000000, 0.0003507600000000 ] - [ 0.0017880500000000, 0.0058054500000000, 0.0003473100000000 ] - [ 0.0003510900000000, 0.0051680100000000, -0.0007979900000000 ] - [ 0.0003472500000000, 0.0051657300000000, -0.0008025000000000 ] - [ 0.0003305900000000, 0.0051605500000000, -0.0008194000000000 ] - [ 0.0003502200000000, 0.0051708800000000, -0.0008008500000000 ] - [ 0.0003819200000000, 0.0008327000000000, -0.0011303300000000 ] - [ -0.0000274700000000, -0.0002539000000000, -0.0005400200000000 ] - [ 0.0055111400000000, -0.0065163200000000, -0.0058405900000000 ] - [ -0.0012887500000000, -0.0000142700000000, -0.0013844200000000 ] - [ 0.0000131500000000, 0.0000490100000000, 0.0004630200000000 ] - [ -0.0000256500000000, 0.0000236400000000, 0.0004472800000000 ] - [ 0.0000175700000000, -0.0000624600000000, 0.0005073800000000 ] - [ -0.0000188600000000, -0.0000356600000000, 0.0004828600000000 ] - [ 0.0009031400000000, -0.0001601200000000, 0.0003576500000000 ] - [ -0.0014003300000000, 0.0029937300000000, 0.0016064400000000 ] - [ -0.0001527900000000, 0.0000158400000000, -0.0002394400000000 ] - [ -0.0001686100000000, -0.0008565200000000, 0.0003086700000000 ] - [ 0.0001391400000000, -0.0001449300000000, 0.0004324600000000 ] - [ -0.0001560200000000, -0.0001173200000000, 0.0006029200000000 ] - [ -0.0002057500000000, 0.0001225500000000, 0.0005108700000000 ] - [ 0.0001132100000000, 0.0000405900000000, 0.0003550100000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000145100000000, -0.0000659300000000, -0.0002226100000000 ] - [ -0.0001279700000000, -0.0000573700000000, -0.0002641800000000 ] - [ 0.0003841100000000, 0.0000835300000000, -0.0003511300000000 ] - [ -0.0001289200000000, 0.0000659600000000, -0.0004227600000000 ] - [ -0.0000128200000000, 0.0001543800000000, 0.0000499600000000 ] - [ -0.0004875300000000, -0.0008886000000000, -0.0004977800000000 ] - [ 0.0013757700000000, 0.0001491500000000, -0.0006869800000000 ] - [ -0.0003295300000000, 0.0004115700000000, -0.0001006600000000 ] - [ 0.0000076900000000, -0.0000163100000000, 0.0004936900000000 ] - [ 0.0003674400000000, -0.0007574700000000, 0.0009626300000000 ] - [ 0.0009772400000000, 0.0010672600000000, 0.0013559300000000 ] - [ -0.0067462000000000, -0.0009149900000000, 0.0040221800000000 ] - [ 0.0000131700000000, 0.0000112000000000, -0.0002948300000000 ] - [ -0.0000327700000000, 0.0000142100000000, -0.0003208300000000 ] - [ -0.0000187100000000, -0.0000208300000000, -0.0003384400000000 ] - [ 0.0000496900000000, -0.0000065800000000, -0.0003229100000000 ] - [ 0.0177656300000000, -0.0116306500000000, -0.0158612400000000 ] - [ -0.0048701600000000, -0.0022426800000000, -0.0006802600000000 ] - [ -0.0047329400000000, -0.0020544000000000, -0.0006953100000000 ] - [ -0.0045348600000000, -0.0023732100000000, -0.0009178700000000 ] - [ -0.0048788200000000, -0.0021224300000000, -0.0005239500000000 ] - [ -0.0048670500000000, -0.0021232700000000, -0.0005362900000000 ] - [ -0.0048553700000000, -0.0021257300000000, -0.0005453100000000 ] - [ -0.0048602100000000, -0.0021300600000000, -0.0005476700000000 ] - [ 0.0032301100000000, -0.0036096500000000, -0.0006832300000000 ] - [ 0.0042102800000000, -0.0017363800000000, -0.0015438000000000 ] - [ 0.0041387900000000, -0.0029251200000000, -0.0008120300000000 ] - [ 0.0049882700000000, -0.0014379700000000, -0.0019783700000000 ] - [ 0.0042731100000000, -0.0031433500000000, -0.0005450300000000 ] - [ 0.0042722500000000, -0.0031412900000000, -0.0005449300000000 ] - [ 0.0042690900000000, -0.0031500000000000, -0.0005397400000000 ] - [ 0.0042742000000000, -0.0031619200000000, -0.0005305200000000 ] - [ 0.0043053600000000, 0.0031437300000000, -0.0005610900000000 ] - [ 0.0041054900000000, 0.0034547300000000, -0.0003406500000000 ] - [ 0.0042897100000000, 0.0029641200000000, -0.0007137200000000 ] - [ 0.0043243400000000, 0.0030424400000000, -0.0006152300000000 ] - [ 0.0042908300000000, 0.0029632900000000, -0.0006944000000000 ] - [ 0.0043295900000000, 0.0033252100000000, -0.0004084100000000 ] - [ 0.0041741800000000, 0.0032198100000000, -0.0004685600000000 ] - [ 0.0042760500000000, 0.0030695700000000, -0.0006005300000000 ] - [ -0.0047510400000000, 0.0022453800000000, -0.0007033700000000 ] - [ -0.0048458800000000, 0.0020945500000000, -0.0005651800000000 ] - [ -0.0047674800000000, 0.0021718600000000, -0.0005984800000000 ] - [ -0.0052917400000000, 0.0020415400000000, -0.0001303000000000 ] - [ -0.0048456000000000, 0.0021492200000000, -0.0005194900000000 ] - [ -0.0047510200000000, 0.0021928800000000, -0.0006547800000000 ] - [ -0.0047669700000000, 0.0021058100000000, -0.0005964200000000 ] - [ -0.0052940600000000, 0.0019913400000000, -0.0002073300000000 ] - [ 0.0007182400000000, -0.0052410400000000, -0.0003261400000000 ] - [ 0.0005570400000000, -0.0052384600000000, -0.0006193400000000 ] - [ 0.0006007600000000, -0.0053033000000000, -0.0005422800000000 ] - [ 0.0004385600000000, -0.0052328900000000, -0.0006987100000000 ] - [ 0.0005598000000000, -0.0053320100000000, -0.0005435900000000 ] - [ 0.0006472700000000, -0.0052765700000000, -0.0004947100000000 ] - [ 0.0005861200000000, -0.0052216700000000, -0.0005774400000000 ] - [ 0.0004533900000000, -0.0052240200000000, -0.0006605100000000 ] - [ 0.0004454600000000, -0.0046935000000000, 0.0014043800000000 ] - [ -0.0014208700000000, -0.0055451600000000, -0.0000540300000000 ] - [ -0.0006431800000000, -0.0052757900000000, 0.0005130600000000 ] - [ -0.0005982600000000, -0.0053543100000000, 0.0005486200000000 ] - [ -0.0003543000000000, -0.0051837200000000, 0.0007885100000000 ] - [ -0.0003238700000000, -0.0051535800000000, 0.0008373600000000 ] - [ -0.0003447600000000, -0.0051600800000000, 0.0008067200000000 ] - [ -0.0003631200000000, -0.0051733400000000, 0.0007779100000000 ] - [ -0.0043162100000000, 0.0038707000000000, 0.0001552100000000 ] - [ -0.0042045600000000, 0.0032194500000000, 0.0005394200000000 ] - [ -0.0041525200000000, 0.0020352600000000, 0.0012506700000000 ] - [ -0.0043816800000000, 0.0031691400000000, 0.0005180100000000 ] - [ -0.0043122300000000, 0.0028503500000000, 0.0008351800000000 ] - [ -0.0042938600000000, 0.0028794700000000, 0.0007948500000000 ] - [ -0.0042902800000000, 0.0029107500000000, 0.0007738300000000 ] - [ -0.0043125000000000, 0.0028924400000000, 0.0008032400000000 ] - [ 0.0048243900000000, 0.0021958200000000, 0.0005999300000000 ] - [ 0.0049507800000000, 0.0019952100000000, 0.0004329400000000 ] - [ 0.0045552700000000, 0.0020001300000000, -0.0002324800000000 ] - [ -0.0008008900000000, 0.0043331000000000, 0.0052169900000000 ] - [ 0.0046245000000000, 0.0023015000000000, 0.0008179100000000 ] - [ 0.0046793100000000, 0.0022635700000000, 0.0007685900000000 ] - [ 0.0046661700000000, 0.0022642000000000, 0.0007837500000000 ] - [ 0.0045969700000000, 0.0023060200000000, 0.0008520800000000 ] - [ -0.0043071800000000, -0.0030022100000000, 0.0001233200000000 ] - [ -0.0042897400000000, -0.0032363100000000, 0.0004835400000000 ] - [ -0.0056054100000000, -0.0001782900000000, 0.0029143400000000 ] - [ -0.0042809900000000, -0.0032409300000000, 0.0004532100000000 ] - [ -0.0043010600000000, -0.0028573600000000, 0.0008245000000000 ] - [ -0.0043233600000000, -0.0028921600000000, 0.0007975200000000 ] - [ -0.0042877000000000, -0.0028978100000000, 0.0007896400000000 ] - [ -0.0043006900000000, -0.0029053900000000, 0.0007849400000000 ] - [ 0.0024324100000000, -0.0030176200000000, 0.0032969000000000 ] - [ 0.0048856300000000, -0.0020620300000000, 0.0004417900000000 ] - [ 0.0048617500000000, -0.0019636100000000, 0.0004613400000000 ] - [ 0.0048612200000000, -0.0020958600000000, 0.0005320500000000 ] - [ 0.0045387500000000, -0.0023213800000000, 0.0008895800000000 ] - [ 0.0046456700000000, -0.0023054500000000, 0.0008152100000000 ] - [ 0.0046773300000000, -0.0022568400000000, 0.0007659700000000 ] - [ 0.0046773100000000, -0.0022699500000000, 0.0007803500000000 ] - [ -0.0004482900000000, 0.0051663900000000, 0.0006581600000000 ] - [ -0.0007505600000000, 0.0053805100000000, 0.0003854700000000 ] - [ -0.0009215400000000, 0.0052814400000000, 0.0002913700000000 ] - [ 0.0010564900000000, 0.0045512100000000, 0.0010661900000000 ] - [ -0.0003824500000000, 0.0051893900000000, 0.0007656200000000 ] - [ -0.0003444900000000, 0.0051780800000000, 0.0008033100000000 ] - [ -0.0003551100000000, 0.0051718700000000, 0.0007931800000000 ] - [ -0.0003168400000000, 0.0051386000000000, 0.0008316600000000 ] - [ 0.0003753300000000, 0.0052581500000000, -0.0008024300000000 ] - [ 0.0002404900000000, 0.0051764800000000, -0.0008717300000000 ] - [ -0.0026299300000000, 0.0058368500000000, -0.0016861200000000 ] - [ -0.0008288300000000, 0.0046447000000000, -0.0016903400000000 ] - [ 0.0005851400000000, 0.0052730700000000, -0.0005475400000000 ] - [ 0.0005886600000000, 0.0052754700000000, -0.0005430200000000 ] - [ 0.0006056600000000, 0.0052804400000000, -0.0005261200000000 ] - [ 0.0005858800000000, 0.0052701200000000, -0.0005447200000000 ] - [ -0.0003744400000000, -0.0008321000000000, 0.0011213800000000 ] - [ 0.0000252300000000, 0.0002538500000000, 0.0005416200000000 ] - [ -0.0055219100000000, 0.0066748800000000, 0.0059588200000000 ] - [ 0.0012835600000000, 0.0000166900000000, 0.0013774600000000 ] - [ -0.0000138500000000, -0.0000484700000000, -0.0004585000000000 ] - [ 0.0000254900000000, -0.0000228000000000, -0.0004456700000000 ] - [ -0.0000176200000000, 0.0000626800000000, -0.0005042100000000 ] - [ 0.0000177200000000, 0.0000364000000000, -0.0004794700000000 ] - [ -0.0008926200000000, 0.0001545900000000, -0.0003582300000000 ] - [ 0.0013915700000000, -0.0029718200000000, -0.0015952200000000 ] - [ 0.0001518400000000, -0.0000167800000000, 0.0002390400000000 ] - [ 0.0001680000000000, 0.0008516700000000, -0.0003109900000000 ] - [ -0.0001382300000000, 0.0001439500000000, -0.0004311600000000 ] - [ 0.0001577500000000, 0.0001185500000000, -0.0005994000000000 ] - [ 0.0002062200000000, -0.0001233300000000, -0.0005094400000000 ] - [ -0.0001124600000000, -0.0000417900000000, -0.0003509000000000 ]- atom: 17 displacement: [ -0.0050000000063714, 0.0086602540341659, 0.0000000000000000 ] forces: - [ -0.0000100000000000, -0.0001369800000000, -0.0002904300000000 ] - [ -0.0001256000000000, -0.0000135600000000, -0.0002766100000000 ] - [ 0.0002798200000000, 0.0001239700000000, -0.0003997700000000 ] - [ -0.0000374300000000, 0.0000440000000000, -0.0004761500000000 ] - [ -0.0000489700000000, 0.0000748700000000, 0.0000982400000000 ] - [ -0.0007363600000000, -0.0013833300000000, -0.0007688500000000 ] - [ 0.0011718900000000, 0.0001197000000000, -0.0005912300000000 ] - [ -0.0004305800000000, 0.0011315000000000, -0.0001946800000000 ] - [ -0.0001995600000000, -0.0002793100000000, 0.0003312800000000 ] - [ 0.0007684800000000, -0.0013579800000000, 0.0015547600000000 ] - [ 0.0006054700000000, 0.0013421500000000, 0.0014951700000000 ] - [ 0.0018789400000000, 0.0005222100000000, -0.0012146600000000 ] - [ 0.0000137800000000, 0.0000008400000000, -0.0003361900000000 ] - [ -0.0000274100000000, 0.0000173300000000, -0.0003756600000000 ] - [ -0.0000232600000000, -0.0000269800000000, -0.0003780900000000 ] - [ 0.0000425500000000, 0.0000063000000000, -0.0003652600000000 ] - [ 0.0148754100000000, -0.0348590200000000, -0.0236890800000000 ] - [ -0.0047755600000000, -0.0022915100000000, -0.0007769900000000 ] - [ -0.0048706800000000, -0.0019062000000000, -0.0005733000000000 ] - [ -0.0044946300000000, -0.0023777000000000, -0.0009531500000000 ] - [ -0.0048856100000000, -0.0021230200000000, -0.0005171000000000 ] - [ -0.0048787900000000, -0.0021168900000000, -0.0005227100000000 ] - [ -0.0048710500000000, -0.0021185600000000, -0.0005299600000000 ] - [ -0.0048692000000000, -0.0021250200000000, -0.0005356600000000 ] - [ 0.0043653900000000, -0.0028574200000000, -0.0008542500000000 ] - [ 0.0040620700000000, -0.0016402500000000, -0.0014396400000000 ] - [ 0.0041810000000000, -0.0028082700000000, -0.0008813800000000 ] - [ 0.0048625300000000, 0.0009023400000000, -0.0025970600000000 ] - [ 0.0042760100000000, -0.0031533300000000, -0.0005357000000000 ] - [ 0.0042731000000000, -0.0031558600000000, -0.0005305300000000 ] - [ 0.0042700900000000, -0.0031605300000000, -0.0005271900000000 ] - [ 0.0042754500000000, -0.0031773400000000, -0.0005169100000000 ] - [ 0.0043000000000000, 0.0032738100000000, -0.0004441600000000 ] - [ 0.0041346400000000, 0.0033856900000000, -0.0004028000000000 ] - [ 0.0043112700000000, 0.0029430200000000, -0.0007285300000000 ] - [ 0.0043189200000000, 0.0030541600000000, -0.0005943100000000 ] - [ 0.0043124300000000, 0.0029438200000000, -0.0007166400000000 ] - [ 0.0043595600000000, 0.0035175200000000, -0.0002619500000000 ] - [ 0.0041688200000000, 0.0031975300000000, -0.0004882400000000 ] - [ 0.0042704100000000, 0.0030260200000000, -0.0006186500000000 ] - [ -0.0047597000000000, 0.0022443400000000, -0.0007052300000000 ] - [ -0.0048457200000000, 0.0020959100000000, -0.0005635800000000 ] - [ -0.0048442400000000, 0.0021162900000000, -0.0005145800000000 ] - [ -0.0052052200000000, 0.0020838900000000, -0.0002269700000000 ] - [ -0.0048928600000000, 0.0021233800000000, -0.0004490100000000 ] - [ -0.0047141100000000, 0.0022181100000000, -0.0006818200000000 ] - [ -0.0047861700000000, 0.0020831200000000, -0.0005765300000000 ] - [ -0.0051628000000000, 0.0020588100000000, -0.0003195000000000 ] - [ 0.0006259000000000, -0.0052321400000000, -0.0004029500000000 ] - [ 0.0006618900000000, -0.0052415300000000, -0.0004977100000000 ] - [ 0.0006269800000000, -0.0053322100000000, -0.0005113400000000 ] - [ 0.0004180600000000, -0.0052287700000000, -0.0007108700000000 ] - [ 0.0006268400000000, -0.0054155500000000, -0.0004684200000000 ] - [ 0.0006266000000000, -0.0052786000000000, -0.0004996600000000 ] - [ 0.0006622400000000, -0.0052080900000000, -0.0005006800000000 ] - [ 0.0004176900000000, -0.0052110300000000, -0.0006900300000000 ] - [ 0.0002154000000000, -0.0047071400000000, 0.0017608800000000 ] - [ -0.0013341500000000, -0.0055595600000000, -0.0000114000000000 ] - [ -0.0007327600000000, -0.0053167800000000, 0.0004308600000000 ] - [ -0.0005177500000000, -0.0052886200000000, 0.0006442200000000 ] - [ -0.0003426000000000, -0.0051820500000000, 0.0008016600000000 ] - [ -0.0002954300000000, -0.0051356200000000, 0.0008674300000000 ] - [ -0.0003308400000000, -0.0051552300000000, 0.0008257500000000 ] - [ -0.0003217100000000, -0.0051623900000000, 0.0008134000000000 ] - [ -0.0043729400000000, 0.0040653400000000, -0.0000280500000000 ] - [ -0.0041945600000000, 0.0032683600000000, 0.0005030900000000 ] - [ -0.0040501400000000, 0.0020887400000000, 0.0012739200000000 ] - [ -0.0043649200000000, 0.0031164600000000, 0.0005407100000000 ] - [ -0.0043108400000000, 0.0028301200000000, 0.0008634100000000 ] - [ -0.0042965900000000, 0.0028622600000000, 0.0008072800000000 ] - [ -0.0042941900000000, 0.0028745900000000, 0.0008077500000000 ] - [ -0.0043239800000000, 0.0028677200000000, 0.0008266000000000 ] - [ 0.0047944900000000, 0.0022371500000000, 0.0006258200000000 ] - [ 0.0050325700000000, 0.0019218400000000, 0.0003525400000000 ] - [ 0.0048331000000000, 0.0022989500000000, 0.0004038800000000 ] - [ 0.0001126800000000, 0.0040804100000000, 0.0045067300000000 ] - [ 0.0046017900000000, 0.0023192400000000, 0.0008430700000000 ] - [ 0.0046621700000000, 0.0022885400000000, 0.0008024300000000 ] - [ 0.0046551700000000, 0.0022712700000000, 0.0007959000000000 ] - [ 0.0045842200000000, 0.0023274500000000, 0.0008717300000000 ] - [ -0.0046994800000000, -0.0027535800000000, -0.0002676100000000 ] - [ -0.0042772400000000, -0.0032468400000000, 0.0004677400000000 ] - [ -0.0061888400000000, 0.0017074600000000, 0.0042676100000000 ] - [ -0.0042682000000000, -0.0032413500000000, 0.0004340100000000 ] - [ -0.0043113400000000, -0.0028308000000000, 0.0008495200000000 ] - [ -0.0043243900000000, -0.0028711400000000, 0.0008183400000000 ] - [ -0.0042959300000000, -0.0028879800000000, 0.0008016600000000 ] - [ -0.0043013400000000, -0.0028584800000000, 0.0008260300000000 ] - [ 0.0028859400000000, -0.0038401000000000, 0.0028495700000000 ] - [ 0.0049415800000000, -0.0020844700000000, 0.0004328700000000 ] - [ 0.0048997400000000, -0.0018663900000000, 0.0003904600000000 ] - [ 0.0050147300000000, -0.0019323000000000, 0.0003962900000000 ] - [ 0.0045415800000000, -0.0023376800000000, 0.0008989500000000 ] - [ 0.0046088500000000, -0.0023233400000000, 0.0008502300000000 ] - [ 0.0046559000000000, -0.0022751700000000, 0.0007929300000000 ] - [ 0.0046670700000000, -0.0022823300000000, 0.0007954800000000 ] - [ -0.0004885900000000, 0.0051822700000000, 0.0006363800000000 ] - [ -0.0009307000000000, 0.0054748200000000, 0.0002479800000000 ] - [ -0.0009301500000000, 0.0052762000000000, 0.0002912900000000 ] - [ 0.0019060500000000, 0.0048159700000000, 0.0024893600000000 ] - [ -0.0003483200000000, 0.0051864500000000, 0.0007985000000000 ] - [ -0.0003256000000000, 0.0051677900000000, 0.0008226100000000 ] - [ -0.0003253000000000, 0.0051552100000000, 0.0008233900000000 ] - [ -0.0002985800000000, 0.0051391400000000, 0.0008490100000000 ] - [ 0.0002954300000000, 0.0064796300000000, -0.0007687700000000 ] - [ 0.0003419000000000, 0.0052851300000000, -0.0008153600000000 ] - [ -0.0032124800000000, 0.0053475400000000, -0.0023487600000000 ] - [ -0.0006104300000000, 0.0045999600000000, -0.0018756700000000 ] - [ 0.0005929800000000, 0.0052808800000000, -0.0005360600000000 ] - [ 0.0006024000000000, 0.0052847200000000, -0.0005280900000000 ] - [ 0.0006139700000000, 0.0052871400000000, -0.0005155700000000 ] - [ 0.0005965600000000, 0.0052772700000000, -0.0005316000000000 ] - [ 0.0000393800000000, -0.0013793100000000, 0.0012802800000000 ] - [ -0.0003047700000000, -0.0001926600000000, 0.0008625500000000 ] - [ -0.0126237300000000, 0.0234328000000000, 0.0180987900000000 ] - [ 0.0011539500000000, 0.0000281600000000, 0.0014450800000000 ] - [ 0.0000041000000000, -0.0000522400000000, -0.0005242300000000 ] - [ 0.0000017300000000, -0.0000274500000000, -0.0005118400000000 ] - [ -0.0000195000000000, 0.0000735600000000, -0.0005628200000000 ] - [ 0.0000222900000000, 0.0000282200000000, -0.0005492900000000 ] - [ -0.0009378700000000, -0.0002390500000000, -0.0008202700000000 ] - [ 0.0011813700000000, -0.0026861200000000, -0.0012555800000000 ] - [ 0.0002562400000000, -0.0000278500000000, 0.0002836400000000 ] - [ 0.0001850800000000, 0.0010461900000000, -0.0004142800000000 ] - [ -0.0001270600000000, 0.0002084300000000, -0.0004381000000000 ] - [ 0.0001488100000000, -0.0000406400000000, -0.0006718700000000 ] - [ 0.0002708500000000, -0.0000670800000000, -0.0005806500000000 ] - [ -0.0002355200000000, -0.0000652300000000, -0.0004708200000000 ]- atom: 17 displacement: [ 0.0050000000063714, -0.0086602540341659, 0.0000000000000000 ] forces: - [ 0.0000103700000000, 0.0001370900000000, 0.0002895800000000 ] - [ 0.0001256300000000, 0.0000144300000000, 0.0002761500000000 ] - [ -0.0002806400000000, -0.0001236700000000, 0.0003985400000000 ] - [ 0.0000383900000000, -0.0000445100000000, 0.0004748000000000 ] - [ 0.0000498200000000, -0.0000753600000000, -0.0000983200000000 ] - [ 0.0007301300000000, 0.0013769800000000, 0.0007632400000000 ] - [ -0.0011705200000000, -0.0001191800000000, 0.0005903200000000 ] - [ 0.0004307100000000, -0.0011294600000000, 0.0001954300000000 ] - [ 0.0002023700000000, 0.0002794300000000, -0.0003265200000000 ] - [ -0.0007661200000000, 0.0013551400000000, -0.0015479600000000 ] - [ -0.0006107800000000, -0.0013337300000000, -0.0014898100000000 ] - [ -0.0018304700000000, -0.0005490800000000, 0.0011791000000000 ] - [ -0.0000139200000000, -0.0000007400000000, 0.0003350200000000 ] - [ 0.0000274900000000, -0.0000171900000000, 0.0003742400000000 ] - [ 0.0000229300000000, 0.0000267800000000, 0.0003767500000000 ] - [ -0.0000423700000000, -0.0000062300000000, 0.0003641900000000 ] - [ -0.0239936500000000, 0.0296446200000000, 0.0215661900000000 ] - [ -0.0047301200000000, -0.0021250300000000, -0.0005730700000000 ] - [ -0.0046360300000000, -0.0025089300000000, -0.0007756500000000 ] - [ -0.0050121600000000, -0.0020378000000000, -0.0003957700000000 ] - [ -0.0046219600000000, -0.0022922700000000, -0.0008306500000000 ] - [ -0.0046286000000000, -0.0022986800000000, -0.0008253000000000 ] - [ -0.0046366400000000, -0.0022967700000000, -0.0008179400000000 ] - [ -0.0046380400000000, -0.0022900100000000, -0.0008123400000000 ] - [ 0.0042195000000000, -0.0031631200000000, -0.0004960600000000 ] - [ 0.0045364000000000, -0.0043928600000000, 0.0000841100000000 ] - [ 0.0043948700000000, -0.0032180900000000, -0.0004671500000000 ] - [ 0.0037197600000000, -0.0068871800000000, 0.0012414300000000 ] - [ 0.0043010000000000, -0.0028730700000000, -0.0008118200000000 ] - [ 0.0043036300000000, -0.0028706500000000, -0.0008171000000000 ] - [ 0.0043070000000000, -0.0028656300000000, -0.0008207600000000 ] - [ 0.0043012500000000, -0.0028493200000000, -0.0008304400000000 ] - [ 0.0042765200000000, 0.0027542400000000, -0.0009042600000000 ] - [ 0.0044430200000000, 0.0026408200000000, -0.0009468800000000 ] - [ 0.0042662400000000, 0.0030837800000000, -0.0006206000000000 ] - [ 0.0042579800000000, 0.0029731200000000, -0.0007538400000000 ] - [ 0.0042652500000000, 0.0030832700000000, -0.0006322500000000 ] - [ 0.0042181000000000, 0.0025125900000000, -0.0010845500000000 ] - [ 0.0044079600000000, 0.0028298100000000, -0.0008603400000000 ] - [ 0.0043068000000000, 0.0030005300000000, -0.0007305600000000 ] - [ -0.0047475300000000, 0.0021702300000000, -0.0006423900000000 ] - [ -0.0046625800000000, 0.0023178400000000, -0.0007830800000000 ] - [ -0.0046642100000000, 0.0022985100000000, -0.0008325800000000 ] - [ -0.0043015400000000, 0.0023320700000000, -0.0011212600000000 ] - [ -0.0046151300000000, 0.0022909100000000, -0.0008977500000000 ] - [ -0.0047932300000000, 0.0021966200000000, -0.0006658100000000 ] - [ -0.0047210300000000, 0.0023317900000000, -0.0007715000000000 ] - [ -0.0043442600000000, 0.0023564800000000, -0.0010286300000000 ] - [ 0.0003029000000000, -0.0052087800000000, -0.0009461400000000 ] - [ 0.0002683400000000, -0.0051992500000000, -0.0008489500000000 ] - [ 0.0003029600000000, -0.0051093300000000, -0.0008364200000000 ] - [ 0.0005116300000000, -0.0052125200000000, -0.0006372600000000 ] - [ 0.0003034200000000, -0.0050255500000000, -0.0008790800000000 ] - [ 0.0003026500000000, -0.0051627900000000, -0.0008484000000000 ] - [ 0.0002683100000000, -0.0052335000000000, -0.0008468400000000 ] - [ 0.0005115000000000, -0.0052300200000000, -0.0006583500000000 ] - [ -0.0011412600000000, -0.0057392200000000, -0.0004275600000000 ] - [ 0.0004026300000000, -0.0048833000000000, 0.0013594500000000 ] - [ -0.0001982300000000, -0.0051258000000000, 0.0009176900000000 ] - [ -0.0004146100000000, -0.0051544500000000, 0.0007032600000000 ] - [ -0.0005879300000000, -0.0052596300000000, 0.0005475800000000 ] - [ -0.0006345900000000, -0.0053058000000000, 0.0004821200000000 ] - [ -0.0005994000000000, -0.0052862800000000, 0.0005236800000000 ] - [ -0.0006083400000000, -0.0052788400000000, 0.0005361800000000 ] - [ -0.0042047800000000, 0.0019626900000000, 0.0013756200000000 ] - [ -0.0043823900000000, 0.0027596500000000, 0.0008435600000000 ] - [ -0.0045358700000000, 0.0039358700000000, 0.0000777200000000 ] - [ -0.0042119100000000, 0.0029086200000000, 0.0008078500000000 ] - [ -0.0042661200000000, 0.0031957200000000, 0.0004850000000000 ] - [ -0.0042804600000000, 0.0031632700000000, 0.0005410900000000 ] - [ -0.0042826700000000, 0.0031510600000000, 0.0005405500000000 ] - [ -0.0042533000000000, 0.0031578600000000, 0.0005217700000000 ] - [ 0.0047129400000000, 0.0021779900000000, 0.0007220200000000 ] - [ 0.0044760300000000, 0.0024926000000000, 0.0009944100000000 ] - [ 0.0046759200000000, 0.0021243300000000, 0.0009529000000000 ] - [ 0.0093960000000000, 0.0003346100000000, -0.0031595200000000 ] - [ 0.0049045100000000, 0.0020968000000000, 0.0005057500000000 ] - [ 0.0048445300000000, 0.0021275400000000, 0.0005461500000000 ] - [ 0.0048516400000000, 0.0021448100000000, 0.0005526100000000 ] - [ 0.0049224900000000, 0.0020885200000000, 0.0004769600000000 ] - [ -0.0038743700000000, -0.0032805300000000, 0.0016327200000000 ] - [ -0.0042999100000000, -0.0027807100000000, 0.0008802800000000 ] - [ -0.0024014800000000, -0.0077014700000000, -0.0028993100000000 ] - [ -0.0043091200000000, -0.0027858200000000, 0.0009144700000000 ] - [ -0.0042664000000000, -0.0031954100000000, 0.0004997300000000 ] - [ -0.0042533900000000, -0.0031548700000000, 0.0005311600000000 ] - [ -0.0042815900000000, -0.0031388300000000, 0.0005473600000000 ] - [ -0.0042760700000000, -0.0031682600000000, 0.0005230600000000 ] - [ 0.0066198600000000, -0.0005869200000000, -0.0014966800000000 ] - [ 0.0045656000000000, -0.0023300400000000, 0.0009142900000000 ] - [ 0.0046074800000000, -0.0025474900000000, 0.0009572000000000 ] - [ 0.0044940900000000, -0.0024809400000000, 0.0009498900000000 ] - [ 0.0049652600000000, -0.0020776900000000, 0.0004493400000000 ] - [ 0.0048977200000000, -0.0020918000000000, 0.0004981900000000 ] - [ 0.0048509700000000, -0.0021390800000000, 0.0005548800000000 ] - [ 0.0048397900000000, -0.0021327400000000, 0.0005527900000000 ] - [ -0.0004415300000000, 0.0052594000000000, 0.0007110800000000 ] - [ -0.0000004400000000, 0.0049669800000000, 0.0010989800000000 ] - [ -0.0000003400000000, 0.0051647500000000, 0.0010558800000000 ] - [ -0.0028247200000000, 0.0056151100000000, -0.0011424700000000 ] - [ -0.0005806400000000, 0.0052550600000000, 0.0005502100000000 ] - [ -0.0006037200000000, 0.0052732200000000, 0.0005257900000000 ] - [ -0.0006034900000000, 0.0052856900000000, 0.0005254000000000 ] - [ -0.0006305500000000, 0.0053021900000000, 0.0004994800000000 ] - [ 0.0006327000000000, 0.0039194300000000, -0.0005833500000000 ] - [ 0.0005901600000000, 0.0051569100000000, -0.0005335500000000 ] - [ 0.0041048800000000, 0.0051067600000000, 0.0009952200000000 ] - [ 0.0015365000000000, 0.0058433300000000, 0.0005279400000000 ] - [ 0.0003379000000000, 0.0051612100000000, -0.0008127000000000 ] - [ 0.0003285600000000, 0.0051575200000000, -0.0008204600000000 ] - [ 0.0003171200000000, 0.0051551700000000, -0.0008329400000000 ] - [ 0.0003344500000000, 0.0051646700000000, -0.0008171400000000 ] - [ -0.0000319800000000, 0.0013726500000000, -0.0012791500000000 ] - [ 0.0002998500000000, 0.0001880500000000, -0.0008547500000000 ] - [ 0.0121831900000000, -0.0226167000000000, -0.0172978400000000 ] - [ -0.0011507100000000, -0.0000265400000000, -0.0014387300000000 ] - [ -0.0000043600000000, 0.0000519900000000, 0.0005245000000000 ] - [ -0.0000023900000000, 0.0000277400000000, 0.0005085100000000 ] - [ 0.0000188500000000, -0.0000715800000000, 0.0005603400000000 ] - [ -0.0000237400000000, -0.0000273600000000, 0.0005486200000000 ] - [ 0.0009483900000000, 0.0002284400000000, 0.0008143600000000 ] - [ -0.0011808400000000, 0.0026824400000000, 0.0012546900000000 ] - [ -0.0002558100000000, 0.0000293400000000, -0.0002815700000000 ] - [ -0.0001818300000000, -0.0010392600000000, 0.0004083500000000 ] - [ 0.0001285300000000, -0.0002089300000000, 0.0004359200000000 ] - [ -0.0001472700000000, 0.0000385500000000, 0.0006698100000000 ] - [ -0.0002684300000000, 0.0000669400000000, 0.0005776300000000 ] - [ 0.0002352000000000, 0.0000640000000000, 0.0004710100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000227300000000, -0.0001055300000000, -0.0003069000000000 ] - [ -0.0001243600000000, -0.0000255300000000, -0.0003175000000000 ] - [ 0.0002844600000000, 0.0001131400000000, -0.0004310500000000 ] - [ -0.0000726500000000, 0.0000372400000000, -0.0004888800000000 ] - [ -0.0000244600000000, 0.0000791200000000, 0.0001070500000000 ] - [ -0.0005275800000000, -0.0010814500000000, -0.0004880200000000 ] - [ 0.0014363500000000, 0.0001572800000000, -0.0006774700000000 ] - [ -0.0006260400000000, 0.0010025700000000, -0.0005344700000000 ] - [ -0.0000675200000000, -0.0001374100000000, 0.0004354000000000 ] - [ 0.0003624800000000, -0.0007345600000000, 0.0010049000000000 ] - [ 0.0005021100000000, 0.0007537400000000, 0.0012310100000000 ] - [ -0.0015539400000000, -0.0004880400000000, 0.0020567300000000 ] - [ 0.0000038400000000, 0.0000031300000000, -0.0003581700000000 ] - [ -0.0000269700000000, 0.0000262400000000, -0.0003960100000000 ] - [ -0.0000162200000000, -0.0000305400000000, -0.0004010700000000 ] - [ 0.0000497700000000, 0.0000011900000000, -0.0003970300000000 ] - [ 0.0105704000000000, -0.0197160900000000, -0.0247740900000000 ] - [ -0.0047462400000000, -0.0023134300000000, -0.0008124300000000 ] - [ -0.0047315900000000, -0.0020698200000000, -0.0007229400000000 ] - [ -0.0045086800000000, -0.0023795800000000, -0.0009416600000000 ] - [ -0.0049032100000000, -0.0021051600000000, -0.0004981400000000 ] - [ -0.0048907100000000, -0.0021043300000000, -0.0005071500000000 ] - [ -0.0048817000000000, -0.0021076200000000, -0.0005155800000000 ] - [ -0.0048792700000000, -0.0021125300000000, -0.0005205900000000 ] - [ 0.0042478500000000, -0.0028865700000000, -0.0008637800000000 ] - [ 0.0044651700000000, -0.0017388000000000, -0.0017788100000000 ] - [ 0.0042236600000000, -0.0028215400000000, -0.0008810200000000 ] - [ 0.0049384200000000, -0.0014685200000000, -0.0023411900000000 ] - [ 0.0042696700000000, -0.0031698400000000, -0.0005186600000000 ] - [ 0.0042679900000000, -0.0031740200000000, -0.0005134900000000 ] - [ 0.0042663800000000, -0.0031769900000000, -0.0005114600000000 ] - [ 0.0042707100000000, -0.0031939900000000, -0.0005003700000000 ] - [ 0.0043005800000000, 0.0032428000000000, -0.0004689100000000 ] - [ 0.0041370000000000, 0.0034083000000000, -0.0003724800000000 ] - [ 0.0043030700000000, 0.0029816400000000, -0.0007042500000000 ] - [ 0.0042995500000000, 0.0030922300000000, -0.0005637500000000 ] - [ 0.0042956500000000, 0.0029626800000000, -0.0007050600000000 ] - [ 0.0043441500000000, 0.0033674300000000, -0.0003723600000000 ] - [ 0.0041643000000000, 0.0032156000000000, -0.0004682800000000 ] - [ 0.0042599100000000, 0.0030964400000000, -0.0005644000000000 ] - [ -0.0047722100000000, 0.0022190700000000, -0.0006762800000000 ] - [ -0.0049072700000000, 0.0020301100000000, -0.0004957700000000 ] - [ -0.0048308700000000, 0.0021315400000000, -0.0005540100000000 ] - [ -0.0052186600000000, 0.0020590700000000, -0.0002002900000000 ] - [ -0.0048614300000000, 0.0021350400000000, -0.0004952300000000 ] - [ -0.0047228200000000, 0.0022184100000000, -0.0006768400000000 ] - [ -0.0048282200000000, 0.0020591700000000, -0.0005545900000000 ] - [ -0.0052997300000000, 0.0019969100000000, -0.0001986800000000 ] - [ 0.0006767100000000, -0.0052488900000000, -0.0003651500000000 ] - [ 0.0006445400000000, -0.0052282000000000, -0.0004937800000000 ] - [ 0.0006457400000000, -0.0053220700000000, -0.0005037900000000 ] - [ 0.0004565200000000, -0.0052406200000000, -0.0006788800000000 ] - [ 0.0007435200000000, -0.0054623200000000, -0.0003646000000000 ] - [ 0.0006345200000000, -0.0052741400000000, -0.0005036200000000 ] - [ 0.0006476100000000, -0.0051772900000000, -0.0004932200000000 ] - [ 0.0004345900000000, -0.0052079400000000, -0.0006796500000000 ] - [ 0.0001290500000000, -0.0048964700000000, 0.0016620300000000 ] - [ -0.0011728300000000, -0.0054121500000000, 0.0001334900000000 ] - [ -0.0006418600000000, -0.0052734200000000, 0.0004947100000000 ] - [ -0.0006050600000000, -0.0053191600000000, 0.0005495100000000 ] - [ -0.0003388800000000, -0.0051773000000000, 0.0008082000000000 ] - [ -0.0002831000000000, -0.0051383900000000, 0.0008762400000000 ] - [ -0.0003394100000000, -0.0051525600000000, 0.0008185500000000 ] - [ -0.0003198900000000, -0.0051542500000000, 0.0008188200000000 ] - [ -0.0043250600000000, 0.0038320300000000, 0.0001332500000000 ] - [ -0.0041996400000000, 0.0032501100000000, 0.0004945100000000 ] - [ -0.0046329200000000, 0.0019675900000000, 0.0016602100000000 ] - [ -0.0043774500000000, 0.0031059800000000, 0.0005487300000000 ] - [ -0.0043098200000000, 0.0028109900000000, 0.0008757300000000 ] - [ -0.0042989800000000, 0.0028530000000000, 0.0008179000000000 ] - [ -0.0042932500000000, 0.0028771900000000, 0.0008078400000000 ] - [ -0.0043151800000000, 0.0028767400000000, 0.0008183200000000 ] - [ 0.0048269200000000, 0.0021868900000000, 0.0006009400000000 ] - [ 0.0049938000000000, 0.0019686700000000, 0.0004002900000000 ] - [ 0.0056422600000000, 0.0024008300000000, 0.0017603300000000 ] - [ 0.0001993600000000, 0.0039886400000000, 0.0044543700000000 ] - [ 0.0046086000000000, 0.0023106500000000, 0.0008338800000000 ] - [ 0.0046579000000000, 0.0022922500000000, 0.0008104700000000 ] - [ 0.0046427900000000, 0.0022759000000000, 0.0008080400000000 ] - [ 0.0045741400000000, 0.0023238700000000, 0.0008856700000000 ] - [ -0.0038816000000000, -0.0038888700000000, 0.0010064100000000 ] - [ -0.0042620700000000, -0.0032844800000000, 0.0004280800000000 ] - [ -0.0056172100000000, 0.0003494300000000, 0.0035784100000000 ] - [ -0.0042651200000000, -0.0032463200000000, 0.0004288600000000 ] - [ -0.0043054500000000, -0.0028290900000000, 0.0008509500000000 ] - [ -0.0043215000000000, -0.0028653900000000, 0.0008244700000000 ] - [ -0.0042925100000000, -0.0028768600000000, 0.0008111300000000 ] - [ -0.0043010700000000, -0.0028631300000000, 0.0008242300000000 ] - [ 0.0021219900000000, -0.0031996400000000, 0.0035766700000000 ] - [ 0.0049856600000000, -0.0020557100000000, 0.0004118600000000 ] - [ 0.0048955500000000, -0.0019611300000000, 0.0004062400000000 ] - [ 0.0049662200000000, -0.0019945200000000, 0.0004055100000000 ] - [ 0.0045366400000000, -0.0023335900000000, 0.0009034900000000 ] - [ 0.0046112200000000, -0.0023203700000000, 0.0008504400000000 ] - [ 0.0046462000000000, -0.0022772300000000, 0.0008014700000000 ] - [ 0.0046603700000000, -0.0022833800000000, 0.0008016500000000 ] - [ -0.0005094000000000, 0.0052128600000000, 0.0005950600000000 ] - [ -0.0008545800000000, 0.0054373500000000, 0.0002869500000000 ] - [ -0.0008975200000000, 0.0053040700000000, 0.0002865500000000 ] - [ 0.0013488900000000, 0.0058187500000000, 0.0031568300000000 ] - [ -0.0003477300000000, 0.0051812700000000, 0.0008046500000000 ] - [ -0.0003228900000000, 0.0051636800000000, 0.0008272500000000 ] - [ -0.0003232300000000, 0.0051516200000000, 0.0008273000000000 ] - [ -0.0002969800000000, 0.0051340400000000, 0.0008523100000000 ] - [ 0.0002943900000000, 0.0053092900000000, -0.0008624600000000 ] - [ 0.0002658300000000, 0.0051758500000000, -0.0008813400000000 ] - [ -0.0014432000000000, 0.0048115100000000, -0.0023434100000000 ] - [ -0.0002909700000000, 0.0046507000000000, -0.0017815300000000 ] - [ 0.0006102400000000, 0.0052853400000000, -0.0005192200000000 ] - [ 0.0006191700000000, 0.0052865200000000, -0.0005119100000000 ] - [ 0.0006289600000000, 0.0052914600000000, -0.0005008800000000 ] - [ 0.0006154800000000, 0.0052825900000000, -0.0005139300000000 ] - [ -0.0000857700000000, -0.0009414200000000, 0.0016041900000000 ] - [ -0.0001305000000000, 0.0000177300000000, 0.0008534600000000 ] - [ -0.0076858400000000, 0.0141389300000000, 0.0126741100000000 ] - [ 0.0008695500000000, 0.0000032300000000, 0.0014104100000000 ] - [ -0.0000000300000000, -0.0000420100000000, -0.0005600200000000 ] - [ 0.0000041400000000, -0.0000252100000000, -0.0005502200000000 ] - [ -0.0000144600000000, 0.0000621700000000, -0.0005987200000000 ] - [ 0.0000175200000000, 0.0000260800000000, -0.0005841900000000 ] - [ -0.0006892900000000, -0.0002687400000000, -0.0005435100000000 ] - [ 0.0011050800000000, -0.0025150400000000, -0.0013532000000000 ] - [ 0.0001265900000000, 0.0000268600000000, 0.0001725500000000 ] - [ 0.0002352000000000, 0.0009830900000000, -0.0004103900000000 ] - [ -0.0000946600000000, 0.0002097100000000, -0.0005036000000000 ] - [ 0.0000659000000000, 0.0000934200000000, -0.0007290400000000 ] - [ 0.0002455300000000, -0.0001091900000000, -0.0005547000000000 ] - [ -0.0002118100000000, -0.0001106000000000, -0.0005145400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000233100000000, 0.0001068700000000, 0.0003075000000000 ] - [ 0.0001252200000000, 0.0000257100000000, 0.0003182600000000 ] - [ -0.0002853000000000, -0.0001141100000000, 0.0004323000000000 ] - [ 0.0000731100000000, -0.0000370300000000, 0.0004902100000000 ] - [ 0.0000240900000000, -0.0000807400000000, -0.0001057200000000 ] - [ 0.0005268500000000, 0.0010808800000000, 0.0004896000000000 ] - [ -0.0014306100000000, -0.0001552700000000, 0.0006760100000000 ] - [ 0.0006279800000000, -0.0009965600000000, 0.0005378200000000 ] - [ 0.0000664100000000, 0.0001366900000000, -0.0004378500000000 ] - [ -0.0003634000000000, 0.0007379600000000, -0.0010096000000000 ] - [ -0.0005082000000000, -0.0007549500000000, -0.0012360400000000 ] - [ 0.0016799600000000, 0.0004817900000000, -0.0021176000000000 ] - [ -0.0000038500000000, -0.0000032300000000, 0.0003590700000000 ] - [ 0.0000271900000000, -0.0000261800000000, 0.0003964200000000 ] - [ 0.0000157800000000, 0.0000303600000000, 0.0004014800000000 ] - [ -0.0000494200000000, -0.0000011500000000, 0.0003977900000000 ] - [ -0.0199846900000000, 0.0148836300000000, 0.0232901700000000 ] - [ -0.0047622200000000, -0.0020984500000000, -0.0005331400000000 ] - [ -0.0047784300000000, -0.0023410400000000, -0.0006210900000000 ] - [ -0.0050013700000000, -0.0020312300000000, -0.0004024900000000 ] - [ -0.0046062100000000, -0.0023061800000000, -0.0008462900000000 ] - [ -0.0046185200000000, -0.0023072800000000, -0.0008375700000000 ] - [ -0.0046276500000000, -0.0023038900000000, -0.0008291100000000 ] - [ -0.0046300200000000, -0.0022986500000000, -0.0008239900000000 ] - [ 0.0043327900000000, -0.0031390800000000, -0.0004823400000000 ] - [ 0.0041081300000000, -0.0042975800000000, 0.0004419000000000 ] - [ 0.0043507700000000, -0.0032091800000000, -0.0004631700000000 ] - [ 0.0036399200000000, -0.0045701400000000, 0.0009956900000000 ] - [ 0.0043047200000000, -0.0028601400000000, -0.0008257200000000 ] - [ 0.0043063100000000, -0.0028561100000000, -0.0008308200000000 ] - [ 0.0043081600000000, -0.0028529100000000, -0.0008331600000000 ] - [ 0.0043034600000000, -0.0028361300000000, -0.0008438900000000 ] - [ 0.0042738600000000, 0.0027874400000000, -0.0008771300000000 ] - [ 0.0044382600000000, 0.0026218000000000, -0.0009734200000000 ] - [ 0.0042711600000000, 0.0030504400000000, -0.0006399700000000 ] - [ 0.0042751200000000, 0.0029384500000000, -0.0007814100000000 ] - [ 0.0042799900000000, 0.0030679300000000, -0.0006408300000000 ] - [ 0.0042307300000000, 0.0026631100000000, -0.0009732900000000 ] - [ 0.0044099200000000, 0.0028158000000000, -0.0008764800000000 ] - [ 0.0043146800000000, 0.0029332800000000, -0.0007819500000000 ] - [ -0.0047378100000000, 0.0021909400000000, -0.0006671500000000 ] - [ -0.0046012100000000, 0.0023818000000000, -0.0008496000000000 ] - [ -0.0046787800000000, 0.0022791800000000, -0.0007899800000000 ] - [ -0.0042896400000000, 0.0023520700000000, -0.0011448400000000 ] - [ -0.0046479600000000, 0.0022757900000000, -0.0008492000000000 ] - [ -0.0047862700000000, 0.0021924100000000, -0.0006678600000000 ] - [ -0.0046812500000000, 0.0023517700000000, -0.0007903800000000 ] - [ -0.0042126400000000, 0.0024128600000000, -0.0011434500000000 ] - [ 0.0002570100000000, -0.0051920900000000, -0.0009798900000000 ] - [ 0.0002892400000000, -0.0052133300000000, -0.0008515900000000 ] - [ 0.0002878100000000, -0.0051185000000000, -0.0008410400000000 ] - [ 0.0004789200000000, -0.0052006800000000, -0.0006644800000000 ] - [ 0.0001913100000000, -0.0049791700000000, -0.0009792800000000 ] - [ 0.0003000600000000, -0.0051671700000000, -0.0008407100000000 ] - [ 0.0002871800000000, -0.0052634200000000, -0.0008508300000000 ] - [ 0.0004991900000000, -0.0052326400000000, -0.0006653600000000 ] - [ -0.0010581500000000, -0.0055523100000000, -0.0003367400000000 ] - [ 0.0002400400000000, -0.0050283700000000, 0.0012145500000000 ] - [ -0.0002923300000000, -0.0051681800000000, 0.0008517500000000 ] - [ -0.0003288300000000, -0.0051219100000000, 0.0007977800000000 ] - [ -0.0005973200000000, -0.0052646800000000, 0.0005368400000000 ] - [ -0.0006523600000000, -0.0053034100000000, 0.0004693000000000 ] - [ -0.0005964100000000, -0.0052890800000000, 0.0005267000000000 ] - [ -0.0006158200000000, -0.0052874700000000, 0.0005264400000000 ] - [ -0.0042494900000000, 0.0021948700000000, 0.0012143100000000 ] - [ -0.0043753500000000, 0.0027791400000000, 0.0008513400000000 ] - [ -0.0039270500000000, 0.0040767900000000, -0.0003386600000000 ] - [ -0.0041969000000000, 0.0029228200000000, 0.0007969500000000 ] - [ -0.0042646200000000, 0.0032193000000000, 0.0004687400000000 ] - [ -0.0042754400000000, 0.0031777000000000, 0.0005260500000000 ] - [ -0.0042810900000000, 0.0031533300000000, 0.0005363400000000 ] - [ -0.0042592800000000, 0.0031538300000000, 0.0005258600000000 ] - [ 0.0046820800000000, 0.0022247800000000, 0.0007443700000000 ] - [ 0.0045141300000000, 0.0024441000000000, 0.0009460900000000 ] - [ 0.0038431000000000, 0.0020065400000000, -0.0004533300000000 ] - [ 0.0093264800000000, 0.0004166600000000, -0.0031235500000000 ] - [ 0.0049008900000000, 0.0021006600000000, 0.0005106500000000 ] - [ 0.0048517400000000, 0.0021190600000000, 0.0005340400000000 ] - [ 0.0048671000000000, 0.0021349600000000, 0.0005361300000000 ] - [ 0.0049352700000000, 0.0020871300000000, 0.0004590300000000 ] - [ -0.0046909200000000, -0.0021514700000000, 0.0003574900000000 ] - [ -0.0043122300000000, -0.0027480700000000, 0.0009157600000000 ] - [ -0.0029575800000000, -0.0063805400000000, -0.0022256400000000 ] - [ -0.0043097300000000, -0.0027845800000000, 0.0009167000000000 ] - [ -0.0042698000000000, -0.0032022300000000, 0.0004940700000000 ] - [ -0.0042535000000000, -0.0031657900000000, 0.0005207900000000 ] - [ -0.0042824500000000, -0.0031546400000000, 0.0005340500000000 ] - [ -0.0042738800000000, -0.0031687000000000, 0.0005207300000000 ] - [ 0.0073532500000000, -0.0012108500000000, -0.0021922400000000 ] - [ 0.0045233700000000, -0.0023551700000000, 0.0009324700000000 ] - [ 0.0046143900000000, -0.0024488000000000, 0.0009382800000000 ] - [ 0.0045441700000000, -0.0024151900000000, 0.0009376200000000 ] - [ 0.0049735100000000, -0.0020766700000000, 0.0004403600000000 ] - [ 0.0048987000000000, -0.0020900800000000, 0.0004935900000000 ] - [ 0.0048638100000000, -0.0021326700000000, 0.0005424000000000 ] - [ 0.0048492600000000, -0.0021271000000000, 0.0005427900000000 ] - [ -0.0004256100000000, 0.0052287200000000, 0.0007489800000000 ] - [ -0.0000807000000000, 0.0050037500000000, 0.0010573300000000 ] - [ -0.0000376800000000, 0.0051370800000000, 0.0010570800000000 ] - [ -0.0022745400000000, 0.0046411600000000, -0.0017885200000000 ] - [ -0.0005869900000000, 0.0052601100000000, 0.0005397300000000 ] - [ -0.0006120900000000, 0.0052775200000000, 0.0005169300000000 ] - [ -0.0006114600000000, 0.0052896200000000, 0.0005170500000000 ] - [ -0.0006378500000000, 0.0053073300000000, 0.0004920200000000 ] - [ 0.0006430900000000, 0.0051358100000000, -0.0004810700000000 ] - [ 0.0006705100000000, 0.0052659300000000, -0.0004635200000000 ] - [ 0.0023863300000000, 0.0056230500000000, 0.0009934500000000 ] - [ 0.0012236100000000, 0.0057927500000000, 0.0004390000000000 ] - [ 0.0003250200000000, 0.0051563600000000, -0.0008262200000000 ] - [ 0.0003161000000000, 0.0051551200000000, -0.0008334800000000 ] - [ 0.0003063700000000, 0.0051502900000000, -0.0008444500000000 ] - [ 0.0003197600000000, 0.0051589400000000, -0.0008316100000000 ] - [ 0.0000932500000000, 0.0009367300000000, -0.0016109800000000 ] - [ 0.0001271900000000, -0.0000198400000000, -0.0008465100000000 ] - [ 0.0074545100000000, -0.0137084100000000, -0.0124786500000000 ] - [ -0.0008700400000000, -0.0000031500000000, -0.0014067200000000 ] - [ -0.0000003300000000, 0.0000420100000000, 0.0005633000000000 ] - [ -0.0000034800000000, 0.0000255600000000, 0.0005491400000000 ] - [ 0.0000147300000000, -0.0000607100000000, 0.0006006000000000 ] - [ -0.0000188100000000, -0.0000250500000000, 0.0005863000000000 ] - [ 0.0006941500000000, 0.0002690900000000, 0.0005397900000000 ] - [ -0.0011098800000000, 0.0025225600000000, 0.0013519100000000 ] - [ -0.0001259800000000, -0.0000274200000000, -0.0001736600000000 ] - [ -0.0002366800000000, -0.0009871000000000, 0.0004050500000000 ] - [ 0.0000965900000000, -0.0002095800000000, 0.0005035200000000 ] - [ -0.0000636100000000, -0.0000927000000000, 0.0007290000000000 ] - [ -0.0002430100000000, 0.0001074700000000, 0.0005540000000000 ] - [ 0.0002101700000000, 0.0001085300000000, 0.0005164700000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000752800000000, 0.0000446600000000, 0.0001309900000000 ] - [ -0.0001483800000000, -0.0000385600000000, -0.0001470600000000 ] - [ 0.0002033000000000, -0.0001224900000000, 0.0000000700000000 ] - [ -0.0001083000000000, 0.0001974000000000, 0.0000158500000000 ] - [ 0.0035548800000000, 0.0010775100000000, -0.0028509300000000 ] - [ 0.0046321400000000, -0.0075003900000000, 0.0061799300000000 ] - [ 0.0003600400000000, 0.0005374000000000, 0.0000012000000000 ] - [ -0.0033542900000000, -0.0041528600000000, -0.0033271900000000 ] - [ 0.0046224200000000, 0.0075044900000000, 0.0061668900000000 ] - [ 0.0035330800000000, -0.0010841800000000, -0.0028490300000000 ] - [ 0.0003598800000000, -0.0005337900000000, -0.0000010900000000 ] - [ -0.0033411300000000, 0.0041448600000000, -0.0033193300000000 ] - [ -0.0001488400000000, 0.0000384200000000, -0.0001473200000000 ] - [ 0.0000760300000000, -0.0000444700000000, 0.0001313300000000 ] - [ 0.0002030000000000, 0.0001223000000000, -0.0000000800000000 ] - [ -0.0001085000000000, -0.0001975000000000, 0.0000161500000000 ] - [ -0.0043782500000000, -0.0019466600000000, -0.0007594500000000 ] - [ -0.0047831200000000, -0.0025679400000000, -0.0008000000000000 ] - [ 0.0007546700000000, -0.0134075900000000, -0.0082956800000000 ] - [ -0.0060411900000000, -0.0016146500000000, 0.0001995100000000 ] - [ -0.0047432700000000, -0.0021916000000000, -0.0006695200000000 ] - [ -0.0047823200000000, -0.0022167600000000, -0.0006658600000000 ] - [ -0.0047388300000000, -0.0022159100000000, -0.0006849300000000 ] - [ -0.0047741200000000, -0.0021873600000000, -0.0006527600000000 ] - [ 0.0037390500000000, -0.0030673100000000, -0.0006207900000000 ] - [ 0.0150674600000000, 0.0067146500000000, -0.0090199700000000 ] - [ 0.0040227300000000, -0.0042194900000000, 0.0001875300000000 ] - [ 0.0042286000000000, -0.0022927000000000, -0.0011067100000000 ] - [ 0.0042707400000000, -0.0030345400000000, -0.0006501600000000 ] - [ 0.0042939100000000, -0.0029600500000000, -0.0007165600000000 ] - [ 0.0042914900000000, -0.0030702300000000, -0.0006336800000000 ] - [ 0.0042813100000000, -0.0029734400000000, -0.0007014500000000 ] - [ 0.0043465000000000, 0.0029177000000000, -0.0008053000000000 ] - [ 0.0042044500000000, 0.0031712200000000, -0.0004699600000000 ] - [ 0.0043654000000000, 0.0029754200000000, -0.0006990400000000 ] - [ 0.0041459800000000, 0.0028903300000000, -0.0007833300000000 ] - [ 0.0039243900000000, 0.0035881000000000, -0.0000911100000000 ] - [ 0.0044566300000000, 0.0019666500000000, -0.0016415300000000 ] - [ 0.0043267000000000, 0.0029213500000000, -0.0007580100000000 ] - [ 0.0044367700000000, 0.0051103400000000, 0.0009595200000000 ] - [ -0.0046181800000000, 0.0022709500000000, -0.0007649900000000 ] - [ -0.0049122900000000, 0.0021223300000000, -0.0006058700000000 ] - [ -0.0046435700000000, 0.0024103800000000, -0.0008815200000000 ] - [ -0.0049625200000000, 0.0020116700000000, -0.0004257200000000 ] - [ -0.0038570700000000, 0.0027751400000000, -0.0013621900000000 ] - [ -0.0061532000000000, 0.0016459500000000, 0.0004369500000000 ] - [ -0.0049245500000000, 0.0020887600000000, -0.0004346600000000 ] - [ -0.0049084200000000, 0.0019961300000000, -0.0005442100000000 ] - [ 0.0007139200000000, -0.0053041300000000, -0.0004407800000000 ] - [ 0.0002770500000000, -0.0050902700000000, -0.0008860900000000 ] - [ 0.0003611700000000, -0.0053108800000000, -0.0006220900000000 ] - [ 0.0005315800000000, -0.0052086700000000, -0.0006595800000000 ] - [ 0.0007399600000000, -0.0057423700000000, -0.0005593000000000 ] - [ 0.0003160100000000, -0.0052045500000000, -0.0007105600000000 ] - [ -0.0024485200000000, -0.0031136100000000, -0.0034075800000000 ] - [ 0.0012806600000000, -0.0055089200000000, 0.0000657800000000 ] - [ -0.0002014300000000, -0.0047028400000000, 0.0007842800000000 ] - [ -0.0006226200000000, -0.0052368500000000, 0.0006313900000000 ] - [ 0.0003401400000000, -0.0049320100000000, 0.0014054400000000 ] - [ -0.0033832900000000, -0.0073242500000000, -0.0020615500000000 ] - [ -0.0002255500000000, -0.0051373900000000, 0.0009004000000000 ] - [ -0.0006629800000000, -0.0053512900000000, 0.0004545400000000 ] - [ -0.0004082900000000, -0.0052328900000000, 0.0006813400000000 ] - [ -0.0005783500000000, -0.0051304300000000, 0.0007192000000000 ] - [ -0.0046467300000000, 0.0024480900000000, 0.0012478800000000 ] - [ -0.0041157900000000, 0.0040658000000000, -0.0003009900000000 ] - [ -0.0041359400000000, 0.0009306400000000, 0.0022954700000000 ] - [ -0.0042455600000000, 0.0031119300000000, 0.0005841700000000 ] - [ -0.0042257800000000, 0.0031175100000000, 0.0005353800000000 ] - [ -0.0043680800000000, 0.0028638500000000, 0.0008710500000000 ] - [ -0.0044268900000000, 0.0031446900000000, 0.0005573300000000 ] - [ -0.0042064900000000, 0.0030600200000000, 0.0006414900000000 ] - [ 0.0056527200000000, 0.0016331500000000, -0.0000194100000000 ] - [ 0.0033610400000000, 0.0027613500000000, 0.0017771400000000 ] - [ 0.0046029300000000, 0.0024110700000000, 0.0007971200000000 ] - [ 0.0045869300000000, 0.0023182100000000, 0.0009060900000000 ] - [ 0.0048942900000000, 0.0021356700000000, 0.0005752100000000 ] - [ 0.0045993500000000, 0.0022848600000000, 0.0007350000000000 ] - [ 0.0045493900000000, 0.0023953400000000, 0.0009149700000000 ] - [ 0.0048687000000000, 0.0019961400000000, 0.0004585300000000 ] - [ 0.0064965700000000, -0.0125583200000000, -0.0075258100000000 ] - [ -0.0048365600000000, -0.0029719000000000, 0.0007184400000000 ] - [ -0.0045515500000000, -0.0018136000000000, 0.0015278900000000 ] - [ -0.0043436400000000, -0.0037439000000000, 0.0002326800000000 ] - [ -0.0042785800000000, -0.0030746300000000, 0.0006244100000000 ] - [ -0.0043017700000000, -0.0030005000000000, 0.0006905700000000 ] - [ -0.0042810200000000, -0.0029648100000000, 0.0007071000000000 ] - [ -0.0042910000000000, -0.0030614100000000, 0.0006394400000000 ] - [ 0.0047300200000000, -0.0018405700000000, 0.0005413800000000 ] - [ 0.0051343700000000, -0.0024650900000000, 0.0005806700000000 ] - [ 0.0102774200000000, 0.0088660300000000, -0.0068442400000000 ] - [ 0.0034690300000000, -0.0027904900000000, 0.0015392800000000 ] - [ 0.0047299700000000, -0.0021901000000000, 0.0006744800000000 ] - [ 0.0047687300000000, -0.0022152600000000, 0.0006709800000000 ] - [ 0.0047732400000000, -0.0021907300000000, 0.0006555800000000 ] - [ 0.0047379600000000, -0.0022193700000000, 0.0006876400000000 ] - [ -0.0016793800000000, 0.0051378300000000, -0.0000995000000000 ] - [ 0.0261657700000000, 0.0105521700000000, 0.0169296000000000 ] - [ -0.0004838900000000, 0.0049740400000000, 0.0007510800000000 ] - [ -0.0010230800000000, 0.0056280800000000, 0.0002377500000000 ] - [ -0.0005167400000000, 0.0052346900000000, 0.0006331600000000 ] - [ -0.0003971000000000, 0.0051901300000000, 0.0007311000000000 ] - [ -0.0004940200000000, 0.0052453700000000, 0.0006459100000000 ] - [ -0.0004570100000000, 0.0052021700000000, 0.0006841300000000 ] - [ 0.0261183900000000, -0.0000696800000000, 0.0147629900000000 ] - [ -0.0007396600000000, 0.0053069700000000, -0.0014371900000000 ] - [ 0.0004559300000000, 0.0054673000000000, -0.0005900900000000 ] - [ -0.0000820800000000, 0.0048137600000000, -0.0011026600000000 ] - [ 0.0005428600000000, 0.0052516100000000, -0.0006097000000000 ] - [ 0.0004228200000000, 0.0052069000000000, -0.0007079200000000 ] - [ 0.0004459200000000, 0.0051963200000000, -0.0006949300000000 ] - [ 0.0004827000000000, 0.0052394200000000, -0.0006568700000000 ] - [ -0.0930285200000000, -0.0000901700000000, -0.0000067600000000 ] - [ 0.0050164800000000, 0.0000006400000000, -0.0000887500000000 ] - [ 0.0011508000000000, -0.0022306700000000, 0.0000457900000000 ] - [ 0.0011503300000000, 0.0022333500000000, 0.0000455600000000 ] - [ -0.0001816300000000, 0.0000008100000000, 0.0000002600000000 ] - [ 0.0001299700000000, 0.0000000300000000, -0.0000080900000000 ] - [ 0.0000112700000000, -0.0000680200000000, 0.0000040300000000 ] - [ 0.0000110700000000, 0.0000688900000000, 0.0000036900000000 ] - [ -0.0003673200000000, -0.0010436700000000, 0.0010129500000000 ] - [ 0.0005751700000000, 0.0004973800000000, -0.0010405300000000 ] - [ -0.0012290200000000, 0.0005441700000000, 0.0000254600000000 ] - [ 0.0028307400000000, -0.0000016500000000, -0.0000015100000000 ] - [ 0.0005781500000000, -0.0004994200000000, -0.0010404600000000 ] - [ -0.0003656800000000, 0.0010424500000000, 0.0010156800000000 ] - [ -0.0012318400000000, -0.0005454400000000, 0.0000245800000000 ] - [ 0.0028354200000000, -0.0000016900000000, 0.0000005200000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001162100000000, 0.0000258700000000, 0.0014301200000000 ] - [ 0.0000357000000000, -0.0001135700000000, 0.0014301200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012712900000000 ] - [ 0.0000805000000000, 0.0000877000000000, 0.0014301200000000 ] - [ -0.0059693900000000, -0.0005270500000000, 0.0027947600000000 ] - [ 0.0034411400000000, -0.0049061200000000, 0.0027947600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006305700000000 ] - [ 0.0025282600000000, 0.0054331700000000, 0.0027947600000000 ] - [ 0.0034354300000000, 0.0049130900000000, 0.0028018400000000 ] - [ -0.0059725700000000, 0.0005186300000000, 0.0028018400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006291000000000 ] - [ 0.0025371400000000, -0.0054317200000000, 0.0028018400000000 ] - [ 0.0000353600000000, 0.0001134300000000, 0.0014302000000000 ] - [ -0.0001159200000000, -0.0000261000000000, 0.0014302000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012711800000000 ] - [ 0.0000805600000000, -0.0000873400000000, 0.0014302000000000 ] - [ -0.0058805100000000, -0.0013802200000000, 0.0009375000000000 ] - [ -0.0052978300000000, -0.0015263400000000, 0.0001790900000000 ] - [ -0.0105377100000000, 0.0146036600000000, 0.0118073300000000 ] - [ -0.0061371400000000, -0.0013373100000000, 0.0007373900000000 ] - [ -0.0042952000000000, -0.0025446200000000, -0.0012324100000000 ] - [ -0.0043088600000000, -0.0025344600000000, -0.0012215700000000 ] - [ -0.0042502200000000, -0.0025600300000000, -0.0012710600000000 ] - [ -0.0042749900000000, -0.0025610300000000, -0.0012562500000000 ] - [ 0.0039707600000000, -0.0038248900000000, 0.0001790900000000 ] - [ -0.0073782800000000, -0.0164277500000000, 0.0118073300000000 ] - [ 0.0041355700000000, -0.0044025600000000, 0.0009375000000000 ] - [ 0.0042267100000000, -0.0046462600000000, 0.0007373900000000 ] - [ 0.0043493400000000, -0.0024643500000000, -0.0012215700000000 ] - [ 0.0043421700000000, -0.0024007900000000, -0.0012710600000000 ] - [ 0.0043513000000000, -0.0024474400000000, -0.0012324100000000 ] - [ 0.0043554100000000, -0.0024217400000000, -0.0012562500000000 ] - [ 0.0042921900000000, 0.0025145200000000, -0.0011749600000000 ] - [ 0.0044050400000000, 0.0025407600000000, -0.0011872000000000 ] - [ 0.0043550200000000, 0.0023874100000000, -0.0012259100000000 ] - [ 0.0043559900000000, 0.0022817300000000, -0.0014008300000000 ] - [ 0.0047460800000000, 0.0023381300000000, -0.0012109700000000 ] - [ 0.0043871000000000, 0.0025998400000000, -0.0010800000000000 ] - [ 0.0042431000000000, 0.0033179000000000, -0.0004982700000000 ] - [ 0.0039406800000000, 0.0013674200000000, -0.0020238500000000 ] - [ -0.0043237300000000, 0.0024598900000000, -0.0011749600000000 ] - [ -0.0041540300000000, 0.0026315300000000, -0.0014008300000000 ] - [ -0.0044028800000000, 0.0025445000000000, -0.0011872000000000 ] - [ -0.0042450700000000, 0.0025778500000000, -0.0012259100000000 ] - [ -0.0043979200000000, 0.0029411500000000, -0.0012109700000000 ] - [ -0.0031545500000000, 0.0027290200000000, -0.0020238500000000 ] - [ -0.0044450800000000, 0.0024994200000000, -0.0010800000000000 ] - [ -0.0049949400000000, 0.0020156800000000, -0.0004982700000000 ] - [ 0.0000315400000000, -0.0049744100000000, -0.0011749600000000 ] - [ -0.0001099500000000, -0.0049652700000000, -0.0012259100000000 ] - [ -0.0002019600000000, -0.0049132600000000, -0.0014008300000000 ] - [ -0.0000021600000000, -0.0050852600000000, -0.0011872000000000 ] - [ -0.0003481500000000, -0.0052792900000000, -0.0012109700000000 ] - [ 0.0007518400000000, -0.0053335800000000, -0.0004982700000000 ] - [ -0.0007861200000000, -0.0040964300000000, -0.0020238500000000 ] - [ 0.0000579800000000, -0.0050992600000000, -0.0010800000000000 ] - [ -0.0012872300000000, -0.0051618600000000, 0.0001274300000000 ] - [ -0.0001860800000000, -0.0051079100000000, 0.0008445300000000 ] - [ -0.0008796500000000, -0.0053417100000000, 0.0002627300000000 ] - [ -0.0017238100000000, -0.0063449700000000, -0.0006818100000000 ] - [ -0.0009061900000000, -0.0054668000000000, 0.0001677500000000 ] - [ -0.0010480800000000, -0.0054758600000000, 0.0001166600000000 ] - [ -0.0009399800000000, -0.0053560100000000, 0.0001555200000000 ] - [ -0.0011389700000000, -0.0055282200000000, -0.0000577900000000 ] - [ -0.0038266900000000, 0.0036957000000000, 0.0001274300000000 ] - [ -0.0041862300000000, 0.0034326600000000, 0.0002627300000000 ] - [ -0.0046330000000000, 0.0046653500000000, -0.0006818100000000 ] - [ -0.0043305500000000, 0.0027151000000000, 0.0008445300000000 ] - [ -0.0042812900000000, 0.0035181900000000, 0.0001677500000000 ] - [ -0.0041684500000000, 0.0034920500000000, 0.0001555200000000 ] - [ -0.0042180900000000, 0.0037504800000000, -0.0000577900000000 ] - [ -0.0042181900000000, 0.0036455900000000, 0.0001166600000000 ] - [ 0.0051139200000000, 0.0014661600000000, 0.0001274300000000 ] - [ 0.0063568100000000, 0.0016796200000000, -0.0006818100000000 ] - [ 0.0045166200000000, 0.0023928100000000, 0.0008445300000000 ] - [ 0.0050658900000000, 0.0019090600000000, 0.0002627300000000 ] - [ 0.0051874800000000, 0.0019486100000000, 0.0001677500000000 ] - [ 0.0053570600000000, 0.0017777300000000, -0.0000577900000000 ] - [ 0.0052662700000000, 0.0018302700000000, 0.0001166600000000 ] - [ 0.0051084300000000, 0.0018639600000000, 0.0001555200000000 ] - [ -0.0162105500000000, 0.0108187200000000, 0.0133476700000000 ] - [ -0.0046035700000000, -0.0022083500000000, 0.0015217400000000 ] - [ -0.0044416100000000, -0.0016250600000000, 0.0022787900000000 ] - [ -0.0043473700000000, -0.0013861100000000, 0.0020798500000000 ] - [ -0.0042317400000000, -0.0036316200000000, 0.0000719100000000 ] - [ -0.0042239300000000, -0.0035685300000000, 0.0001210500000000 ] - [ -0.0042220500000000, -0.0035851400000000, 0.0001103100000000 ] - [ -0.0042183400000000, -0.0036107400000000, 0.0000865900000000 ] - [ 0.0042142700000000, -0.0028826400000000, 0.0015217400000000 ] - [ 0.0036281500000000, -0.0030340100000000, 0.0022787900000000 ] - [ -0.0012640100000000, -0.0194481100000000, 0.0133476700000000 ] - [ 0.0033740900000000, -0.0030718700000000, 0.0020798500000000 ] - [ 0.0052024000000000, -0.0018737600000000, 0.0001210500000000 ] - [ 0.0052158500000000, -0.0018638400000000, 0.0001103100000000 ] - [ 0.0052609400000000, -0.0018489800000000, 0.0000719100000000 ] - [ 0.0052361600000000, -0.0018478200000000, 0.0000865900000000 ] - [ 0.0008134600000000, 0.0046590800000000, 0.0022787900000000 ] - [ 0.0174745600000000, 0.0086293900000000, 0.0133476700000000 ] - [ 0.0003893000000000, 0.0050909900000000, 0.0015217400000000 ] - [ 0.0009732700000000, 0.0044579900000000, 0.0020798500000000 ] - [ -0.0009938000000000, 0.0054489800000000, 0.0001103100000000 ] - [ -0.0010292100000000, 0.0054806000000000, 0.0000719100000000 ] - [ -0.0009784800000000, 0.0054422900000000, 0.0001210500000000 ] - [ -0.0010178300000000, 0.0054585600000000, 0.0000865900000000 ] - [ 0.0179159900000000, 0.0018241000000000, 0.0118073300000000 ] - [ 0.0017449500000000, 0.0057827800000000, 0.0009375000000000 ] - [ 0.0013270700000000, 0.0053512300000000, 0.0001790900000000 ] - [ 0.0019104200000000, 0.0059835700000000, 0.0007373900000000 ] - [ -0.0000919400000000, 0.0049608200000000, -0.0012710600000000 ] - [ -0.0000561000000000, 0.0049920600000000, -0.0012324100000000 ] - [ -0.0000404800000000, 0.0049988100000000, -0.0012215700000000 ] - [ -0.0000804200000000, 0.0049827700000000, -0.0012562500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0929632800000000 ] - [ -0.0000899600000000, 0.0000001600000000, -0.0056012900000000 ] - [ 0.0000448400000000, -0.0000779800000000, -0.0056012900000000 ] - [ 0.0000451100000000, 0.0000778200000000, -0.0056012900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021021000000000 ] - [ -0.0000074200000000, -0.0000000700000000, 0.0020373800000000 ] - [ 0.0000037700000000, -0.0000063900000000, 0.0020373800000000 ] - [ 0.0000036500000000, 0.0000064600000000, 0.0020373800000000 ] - [ 0.0010142200000000, -0.0006142800000000, 0.0018974300000000 ] - [ -0.0010390900000000, -0.0005711900000000, 0.0018974300000000 ] - [ 0.0000248800000000, 0.0011854800000000, 0.0018974300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026103600000000 ] - [ -0.0010395000000000, 0.0005720800000000, 0.0018976600000000 ] - [ 0.0010151900000000, 0.0006141900000000, 0.0018976600000000 ] - [ 0.0000243100000000, -0.0011862700000000, 0.0018976600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026108900000000 ]