# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f4224ad-d06a-44b4-add3-4462366c333f/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 Li3H6Ir / Pnma (62) / materials id 722890](https://mdr.nims.go.jp/datasets/ea1b42e3-18f1-4e71-9383-6fa7b7fd99bb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.366498800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.694946160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.511237619999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.458528740000000, 0.250000000000000, 0.867018700000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.958528740000000, 0.250000000000000, 0.632981300000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.541471260000000, 0.750000000000000, 0.132981300000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.041471260000000, 0.750000000000000, 0.367018700000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.103213080000000, 0.250000000000000, 0.975216870000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.603213080000000, 0.250000000000000, 0.524783130000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.896786920000000, 0.750000000000000, 0.024783130000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.396786920000000, 0.750000000000000, 0.475216870000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.271336570000000, 0.250000000000000, 0.254895310000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.771336570000000, 0.250000000000000, 0.245104690000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.728663430000000, 0.750000000000000, 0.745104690000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.228663430000000, 0.750000000000000, 0.754895310000000 ] mass: 6.941000 - symbol: H # 13 coordinates: [ 0.154888550000000, 0.999028600000000, 0.531210310000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.654888550000000, 0.500971400000000, 0.968789690000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.845111450000000, 0.499028600000000, 0.468789690000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.345111450000000, 0.000971400000000, 0.031210310000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.845111450000000, 0.000971400000000, 0.468789690000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.345111450000000, 0.499028600000000, 0.031210310000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.154888550000000, 0.500971400000000, 0.531210310000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.654888550000000, 0.999028600000000, 0.968789690000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.401354410000000, 0.004284300000000, 0.673061780000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.901354410000000, 0.495715700000000, 0.826938220000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.598645590000000, 0.504284300000000, 0.326938220000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.098645590000000, 0.995715700000000, 0.173061780000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.598645590000000, 0.995715700000000, 0.326938220000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.098645590000000, 0.504284300000000, 0.173061780000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.401354410000000, 0.495715700000000, 0.673061780000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.901354410000000, 0.004284300000000, 0.826938220000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.387110650000000, 0.250000000000000, 0.439040100000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.887110650000000, 0.250000000000000, 0.060959900000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.612889350000000, 0.750000000000000, 0.560959900000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.112889350000000, 0.750000000000000, 0.939040100000000 ] mass: 1.007940 - symbol: H # 33 coordinates: [ 0.171912930000000, 0.250000000000000, 0.765572010000000 ] mass: 1.007940 - symbol: H # 34 coordinates: [ 0.671912930000000, 0.250000000000000, 0.734427990000000 ] mass: 1.007940 - symbol: H # 35 coordinates: [ 0.828087070000000, 0.750000000000000, 0.234427990000000 ] mass: 1.007940 - symbol: H # 36 coordinates: [ 0.328087070000000, 0.750000000000000, 0.265572010000000 ] mass: 1.007940 - symbol: Ir # 37 coordinates: [ 0.276906980000000, 0.250000000000000, 0.601500380000000 ] mass: 192.217000 - symbol: Ir # 38 coordinates: [ 0.776906980000000, 0.250000000000000, 0.898499620000000 ] mass: 192.217000 - symbol: Ir # 39 coordinates: [ 0.723093020000000, 0.750000000000000, 0.398499620000000 ] mass: 192.217000 - symbol: Ir # 40 coordinates: [ 0.223093020000000, 0.750000000000000, 0.101500380000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.119524310455886, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.212994987784908, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.117491726191519 ] # c*unit_cell: lattice: - [ 8.366498800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.694946160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.511237619999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.458528740000000, 0.250000000000000, 0.867018700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.958528740000000, 0.250000000000000, 0.632981300000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.541471260000000, 0.750000000000000, 0.132981300000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.041471260000000, 0.750000000000000, 0.367018700000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.103213080000000, 0.250000000000000, 0.975216870000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.603213080000000, 0.250000000000000, 0.524783130000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.896786920000000, 0.750000000000000, 0.024783130000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.396786920000000, 0.750000000000000, 0.475216870000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.271336570000000, 0.250000000000000, 0.254895310000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.771336570000000, 0.250000000000000, 0.245104690000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.728663430000000, 0.750000000000000, 0.745104690000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.228663430000000, 0.750000000000000, 0.754895310000000 ] mass: 6.941000 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.154888550000000, 0.999028600000000, 0.531210310000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.654888550000000, 0.500971400000000, 0.968789690000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.845111450000000, 0.499028600000000, 0.468789690000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.345111450000000, 0.000971400000000, 0.031210310000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.845111450000000, 0.000971400000000, 0.468789690000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.345111450000000, 0.499028600000000, 0.031210310000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.154888550000000, 0.500971400000000, 0.531210310000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.654888550000000, 0.999028600000000, 0.968789690000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.401354410000000, 0.004284300000000, 0.673061780000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.901354410000000, 0.495715700000000, 0.826938220000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.598645590000000, 0.504284300000000, 0.326938220000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.098645590000000, 0.995715700000000, 0.173061780000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.598645590000000, 0.995715700000000, 0.326938220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.098645590000000, 0.504284300000000, 0.173061780000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.401354410000000, 0.495715700000000, 0.673061780000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.901354410000000, 0.004284300000000, 0.826938220000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.387110650000000, 0.250000000000000, 0.439040100000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.887110650000000, 0.250000000000000, 0.060959900000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.612889350000000, 0.750000000000000, 0.560959900000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.112889350000000, 0.750000000000000, 0.939040100000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.171912930000000, 0.250000000000000, 0.765572010000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.671912930000000, 0.250000000000000, 0.734427990000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.828087070000000, 0.750000000000000, 0.234427990000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.328087070000000, 0.750000000000000, 0.265572010000000 ] mass: 1.007940 reduced_to: 36 - symbol: Ir # 37 coordinates: [ 0.276906980000000, 0.250000000000000, 0.601500380000000 ] mass: 192.217000 reduced_to: 37 - symbol: Ir # 38 coordinates: [ 0.776906980000000, 0.250000000000000, 0.898499620000000 ] mass: 192.217000 reduced_to: 38 - symbol: Ir # 39 coordinates: [ 0.723093020000000, 0.750000000000000, 0.398499620000000 ] mass: 192.217000 reduced_to: 39 - symbol: Ir # 40 coordinates: [ 0.223093020000000, 0.750000000000000, 0.101500380000000 ] mass: 192.217000 reduced_to: 40supercell: lattice: - [ 8.366498800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.389892320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.511237619999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.458528740000000, 0.125000000000000, 0.867018700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.458528740000000, 0.625000000000000, 0.867018700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.958528740000000, 0.125000000000000, 0.632981300000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.958528740000000, 0.625000000000000, 0.632981300000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.541471260000000, 0.375000000000000, 0.132981300000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.541471260000000, 0.875000000000000, 0.132981300000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.041471260000000, 0.375000000000000, 0.367018700000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.041471260000000, 0.875000000000000, 0.367018700000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.103213080000000, 0.125000000000000, 0.975216870000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.103213080000000, 0.625000000000000, 0.975216870000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.603213080000000, 0.125000000000000, 0.524783130000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.603213080000000, 0.625000000000000, 0.524783130000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.896786920000000, 0.375000000000000, 0.024783130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.896786920000000, 0.875000000000000, 0.024783130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.396786920000000, 0.375000000000000, 0.475216870000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.396786920000000, 0.875000000000000, 0.475216870000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.271336570000000, 0.125000000000000, 0.254895310000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.271336570000000, 0.625000000000000, 0.254895310000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.771336570000000, 0.125000000000000, 0.245104690000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.771336570000000, 0.625000000000000, 0.245104690000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.728663430000000, 0.375000000000000, 0.745104690000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.728663430000000, 0.875000000000000, 0.745104690000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.228663430000000, 0.375000000000000, 0.754895310000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.228663430000000, 0.875000000000000, 0.754895310000000 ] mass: 6.941000 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.154888550000000, 0.499514300000000, 0.531210310000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.154888550000000, 0.999514300000000, 0.531210310000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.654888550000000, 0.250485700000000, 0.968789690000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.654888550000000, 0.750485700000000, 0.968789690000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.845111450000000, 0.249514300000000, 0.468789690000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.845111450000000, 0.749514300000000, 0.468789690000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.345111450000000, 0.000485700000000, 0.031210310000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.345111450000000, 0.500485700000000, 0.031210310000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.845111450000000, 0.000485700000000, 0.468789690000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.845111450000000, 0.500485700000000, 0.468789690000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.345111450000000, 0.249514300000000, 0.031210310000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.345111450000000, 0.749514300000000, 0.031210310000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.154888550000000, 0.250485700000000, 0.531210310000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.154888550000000, 0.750485700000000, 0.531210310000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.654888550000000, 0.499514300000000, 0.968789690000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.654888550000000, 0.999514300000000, 0.968789690000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.401354410000000, 0.002142150000000, 0.673061780000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.401354410000000, 0.502142150000000, 0.673061780000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.901354410000000, 0.247857850000000, 0.826938220000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.901354410000000, 0.747857850000000, 0.826938220000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.598645590000000, 0.252142150000000, 0.326938220000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.598645590000000, 0.752142150000000, 0.326938220000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.098645590000000, 0.497857850000000, 0.173061780000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.098645590000000, 0.997857850000000, 0.173061780000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.598645590000000, 0.497857850000000, 0.326938220000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.598645590000000, 0.997857850000000, 0.326938220000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.098645590000000, 0.252142150000000, 0.173061780000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.098645590000000, 0.752142150000000, 0.173061780000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.401354410000000, 0.247857850000000, 0.673061780000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.401354410000000, 0.747857850000000, 0.673061780000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.901354410000000, 0.002142150000000, 0.826938220000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.901354410000000, 0.502142150000000, 0.826938220000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.387110650000000, 0.125000000000000, 0.439040100000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.387110650000000, 0.625000000000000, 0.439040100000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.887110650000000, 0.125000000000000, 0.060959900000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.887110650000000, 0.625000000000000, 0.060959900000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.612889350000000, 0.375000000000000, 0.560959900000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.612889350000000, 0.875000000000000, 0.560959900000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.112889350000000, 0.375000000000000, 0.939040100000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.112889350000000, 0.875000000000000, 0.939040100000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 65 coordinates: [ 0.171912930000000, 0.125000000000000, 0.765572010000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.171912930000000, 0.625000000000000, 0.765572010000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.671912930000000, 0.125000000000000, 0.734427990000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.671912930000000, 0.625000000000000, 0.734427990000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 69 coordinates: [ 0.828087070000000, 0.375000000000000, 0.234427990000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.828087070000000, 0.875000000000000, 0.234427990000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.328087070000000, 0.375000000000000, 0.265572010000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 72 coordinates: [ 0.328087070000000, 0.875000000000000, 0.265572010000000 ] mass: 1.007940 reduced_to: 71 - symbol: Ir # 73 coordinates: [ 0.276906980000000, 0.125000000000000, 0.601500380000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 74 coordinates: [ 0.276906980000000, 0.625000000000000, 0.601500380000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 75 coordinates: [ 0.776906980000000, 0.125000000000000, 0.898499620000000 ] mass: 192.217000 reduced_to: 75 - symbol: Ir # 76 coordinates: [ 0.776906980000000, 0.625000000000000, 0.898499620000000 ] mass: 192.217000 reduced_to: 75 - symbol: Ir # 77 coordinates: [ 0.723093020000000, 0.375000000000000, 0.398499620000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 78 coordinates: [ 0.723093020000000, 0.875000000000000, 0.398499620000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 79 coordinates: [ 0.223093020000000, 0.375000000000000, 0.101500380000000 ] mass: 192.217000 reduced_to: 79 - symbol: Ir # 80 coordinates: [ 0.223093020000000, 0.875000000000000, 0.101500380000000 ] mass: 192.217000 reduced_to: 79displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0279802300000000, 0.0000000000000000, -0.0041251800000000 ] - [ -0.0003557900000000, 0.0000000000000000, -0.0000638100000000 ] - [ 0.0023026400000000, 0.0000000000000000, -0.0007468800000000 ] - [ 0.0006141500000000, 0.0000000000000000, -0.0001288300000000 ] - [ -0.0015074500000000, 0.0007280700000000, 0.0008906200000000 ] - [ -0.0015074500000000, -0.0007280700000000, 0.0008906200000000 ] - [ 0.0003592000000000, 0.0000142500000000, -0.0002087700000000 ] - [ 0.0003592000000000, -0.0000142500000000, -0.0002087700000000 ] - [ 0.0049250500000000, 0.0000000000000000, -0.0011484000000000 ] - [ 0.0004313500000000, 0.0000000000000000, 0.0004475200000000 ] - [ -0.0010761300000000, 0.0000000000000000, -0.0017565400000000 ] - [ -0.0002549000000000, 0.0000000000000000, 0.0000341800000000 ] - [ 0.0012842000000000, 0.0010968600000000, 0.0006629700000000 ] - [ 0.0012842000000000, -0.0010968600000000, 0.0006629700000000 ] - [ -0.0005071800000000, -0.0004393900000000, 0.0001116200000000 ] - [ -0.0005071800000000, 0.0004393900000000, 0.0001116200000000 ] - [ 0.0000795200000000, 0.0000000000000000, -0.0003051600000000 ] - [ -0.0004112100000000, 0.0000000000000000, -0.0003263500000000 ] - [ 0.0001796000000000, 0.0000000000000000, 0.0014213300000000 ] - [ 0.0002109100000000, 0.0000000000000000, 0.0002173900000000 ] - [ 0.0004178600000000, 0.0017289500000000, -0.0007911900000000 ] - [ 0.0004178600000000, -0.0017289500000000, -0.0007911900000000 ] - [ 0.0009858700000000, -0.0016442100000000, 0.0005695500000000 ] - [ 0.0009858700000000, 0.0016442100000000, 0.0005695500000000 ] - [ -0.0000042200000000, 0.0000984100000000, 0.0002111900000000 ] - [ -0.0001562100000000, 0.0000956700000000, 0.0002973900000000 ] - [ 0.0012137500000000, 0.0007082600000000, 0.0005155200000000 ] - [ -0.0000371300000000, 0.0000947700000000, -0.0000925100000000 ] - [ 0.0000551400000000, -0.0000691100000000, -0.0000786800000000 ] - [ -0.0000614100000000, 0.0000460500000000, -0.0001895000000000 ] - [ 0.0002048100000000, 0.0008315600000000, -0.0014836700000000 ] - [ 0.0001191900000000, -0.0000757300000000, 0.0001129100000000 ] - [ 0.0000551400000000, 0.0000691100000000, -0.0000786800000000 ] - [ -0.0000614100000000, -0.0000460500000000, -0.0001895000000000 ] - [ 0.0002048100000000, -0.0008315600000000, -0.0014836700000000 ] - [ 0.0001191900000000, 0.0000757300000000, 0.0001129100000000 ] - [ -0.0001562100000000, -0.0000956700000000, 0.0002973900000000 ] - [ -0.0000042200000000, -0.0000984100000000, 0.0002111900000000 ] - [ -0.0000371300000000, -0.0000947700000000, -0.0000925100000000 ] - [ 0.0012137500000000, -0.0007082600000000, 0.0005155200000000 ] - [ 0.0006587700000000, -0.0001810700000000, 0.0014026500000000 ] - [ 0.0003714600000000, -0.0001914700000000, 0.0000190600000000 ] - [ -0.0000392600000000, -0.0006157700000000, 0.0005800000000000 ] - [ 0.0002751100000000, 0.0001823200000000, 0.0000528100000000 ] - [ -0.0003502800000000, -0.0001640200000000, -0.0000359300000000 ] - [ -0.0002197000000000, -0.0000925700000000, 0.0000330200000000 ] - [ -0.0012962800000000, 0.0008995000000000, 0.0002409500000000 ] - [ -0.0003486300000000, 0.0004576400000000, 0.0000009100000000 ] - [ -0.0002197000000000, 0.0000925700000000, 0.0000330200000000 ] - [ -0.0003502800000000, 0.0001640200000000, -0.0000359300000000 ] - [ -0.0003486300000000, -0.0004576400000000, 0.0000009100000000 ] - [ -0.0012962800000000, -0.0008995000000000, 0.0002409500000000 ] - [ 0.0006587700000000, 0.0001810700000000, 0.0014026500000000 ] - [ 0.0003714600000000, 0.0001914700000000, 0.0000190600000000 ] - [ -0.0000392600000000, 0.0006157700000000, 0.0005800000000000 ] - [ 0.0002751100000000, -0.0001823200000000, 0.0000528100000000 ] - [ 0.0008781200000000, 0.0000000000000000, -0.0003097800000000 ] - [ 0.0001354800000000, 0.0000000000000000, 0.0000979000000000 ] - [ -0.0002530300000000, 0.0000000000000000, -0.0012695800000000 ] - [ -0.0000465900000000, 0.0000000000000000, -0.0003526100000000 ] - [ -0.0000297200000000, 0.0000451100000000, -0.0001075900000000 ] - [ -0.0000297200000000, -0.0000451100000000, -0.0001075900000000 ] - [ -0.0000394800000000, -0.0003009900000000, -0.0002940600000000 ] - [ -0.0000394800000000, 0.0003009900000000, -0.0002940600000000 ] - [ 0.0004245600000000, 0.0000000000000000, -0.0007595000000000 ] - [ 0.0001043800000000, 0.0000000000000000, 0.0000502400000000 ] - [ 0.0026840000000000, 0.0000000000000000, -0.0019651400000000 ] - [ 0.0001077900000000, 0.0000000000000000, -0.0001758700000000 ] - [ -0.0001104400000000, 0.0000274300000000, -0.0001908200000000 ] - [ -0.0001104400000000, -0.0000274300000000, -0.0001908200000000 ] - [ -0.0000925700000000, -0.0000340600000000, 0.0000110100000000 ] - [ -0.0000925700000000, 0.0000340600000000, 0.0000110100000000 ] - [ 0.0018863600000000, 0.0000000000000000, 0.0022180500000000 ] - [ -0.0006435100000000, 0.0000000000000000, -0.0002618300000000 ] - [ 0.0097814400000000, 0.0000000000000000, 0.0009389100000000 ] - [ -0.0007655500000000, 0.0000000000000000, 0.0000945400000000 ] - [ 0.0007562200000000, -0.0005938800000000, 0.0003493000000000 ] - [ 0.0007562200000000, 0.0005938800000000, 0.0003493000000000 ] - [ 0.0016191700000000, 0.0010366900000000, 0.0014989400000000 ] - [ 0.0016191700000000, -0.0010366900000000, 0.0014989400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0275438000000000, 0.0000000000000000, 0.0039699300000000 ] - [ 0.0008168900000000, 0.0000000000000000, -0.0000987400000000 ] - [ -0.0018395500000000, 0.0000000000000000, 0.0008985700000000 ] - [ -0.0001551500000000, 0.0000000000000000, 0.0002924900000000 ] - [ 0.0010472500000000, -0.0007299300000000, -0.0007316600000000 ] - [ 0.0010472500000000, 0.0007299300000000, -0.0007316600000000 ] - [ -0.0008122500000000, -0.0000134300000000, 0.0000470100000000 ] - [ -0.0008122500000000, 0.0000134300000000, 0.0000470100000000 ] - [ -0.0049341300000000, 0.0000000000000000, 0.0011163900000000 ] - [ -0.0003864900000000, 0.0000000000000000, -0.0005056000000000 ] - [ 0.0011079900000000, 0.0000000000000000, 0.0018171600000000 ] - [ 0.0002913000000000, 0.0000000000000000, 0.0000263500000000 ] - [ -0.0013176100000000, -0.0010901900000000, -0.0006030700000000 ] - [ -0.0013176100000000, 0.0010901900000000, -0.0006030700000000 ] - [ 0.0004711500000000, 0.0004390700000000, -0.0001683200000000 ] - [ 0.0004711500000000, -0.0004390700000000, -0.0001683200000000 ] - [ -0.0001489900000000, 0.0000000000000000, 0.0000235900000000 ] - [ 0.0003399100000000, 0.0000000000000000, 0.0000479200000000 ] - [ -0.0002462500000000, 0.0000000000000000, -0.0011383800000000 ] - [ -0.0002775800000000, 0.0000000000000000, 0.0000615000000000 ] - [ -0.0003419400000000, -0.0017205200000000, 0.0010676800000000 ] - [ -0.0003419400000000, 0.0017205200000000, 0.0010676800000000 ] - [ -0.0009116700000000, 0.0016592500000000, -0.0008579200000000 ] - [ -0.0009116700000000, -0.0016592500000000, -0.0008579200000000 ] - [ -0.0000118200000000, -0.0000256700000000, 0.0001496400000000 ] - [ 0.0001363400000000, -0.0000325800000000, 0.0000606500000000 ] - [ -0.0011844100000000, -0.0007597800000000, -0.0008595500000000 ] - [ 0.0000211700000000, -0.0001667200000000, -0.0002673500000000 ] - [ -0.0000339900000000, 0.0001409700000000, -0.0002805400000000 ] - [ 0.0000816900000000, 0.0000267700000000, -0.0001709000000000 ] - [ -0.0001864300000000, -0.0009377800000000, 0.0018771700000000 ] - [ -0.0000976000000000, 0.0000010500000000, 0.0002480300000000 ] - [ -0.0000339900000000, -0.0001409700000000, -0.0002805400000000 ] - [ 0.0000816900000000, -0.0000267700000000, -0.0001709000000000 ] - [ -0.0001864300000000, 0.0009377800000000, 0.0018771700000000 ] - [ -0.0000976000000000, -0.0000010500000000, 0.0002480300000000 ] - [ 0.0001363400000000, 0.0000325800000000, 0.0000606500000000 ] - [ -0.0000118200000000, 0.0000256700000000, 0.0001496400000000 ] - [ 0.0000211700000000, 0.0001667200000000, -0.0002673500000000 ] - [ -0.0011844100000000, 0.0007597800000000, -0.0008595500000000 ] - [ 0.0000314700000000, -0.0001703800000000, -0.0013749300000000 ] - [ 0.0003077100000000, -0.0001742800000000, -0.0000016400000000 ] - [ 0.0007195800000000, 0.0009928500000000, -0.0006014800000000 ] - [ 0.0004047700000000, 0.0001847800000000, -0.0000703000000000 ] - [ -0.0003246600000000, -0.0002027000000000, 0.0000185100000000 ] - [ -0.0004539700000000, -0.0002732400000000, -0.0000499900000000 ] - [ 0.0006200000000000, -0.0005260800000000, -0.0002200700000000 ] - [ -0.0003267800000000, -0.0000921400000000, 0.0000178600000000 ] - [ -0.0004539700000000, 0.0002732400000000, -0.0000499900000000 ] - [ -0.0003246600000000, 0.0002027000000000, 0.0000185100000000 ] - [ -0.0003267800000000, 0.0000921400000000, 0.0000178600000000 ] - [ 0.0006200000000000, 0.0005260800000000, -0.0002200700000000 ] - [ 0.0000314700000000, 0.0001703800000000, -0.0013749300000000 ] - [ 0.0003077100000000, 0.0001742800000000, -0.0000016400000000 ] - [ 0.0007195800000000, -0.0009928500000000, -0.0006014800000000 ] - [ 0.0004047700000000, -0.0001847800000000, -0.0000703000000000 ] - [ -0.0006795000000000, 0.0000000000000000, 0.0005692700000000 ] - [ 0.0000690200000000, 0.0000000000000000, 0.0001507500000000 ] - [ 0.0004536500000000, 0.0000000000000000, 0.0010357800000000 ] - [ 0.0002511000000000, 0.0000000000000000, 0.0001046300000000 ] - [ -0.0001694300000000, -0.0000449500000000, -0.0001404900000000 ] - [ -0.0001694300000000, 0.0000449500000000, -0.0001404900000000 ] - [ -0.0001617300000000, 0.0003022400000000, 0.0005414900000000 ] - [ -0.0001617300000000, -0.0003022400000000, 0.0005414900000000 ] - [ -0.0001981000000000, 0.0000000000000000, 0.0009404900000000 ] - [ 0.0001331100000000, 0.0000000000000000, 0.0001013200000000 ] - [ -0.0023393700000000, 0.0000000000000000, 0.0017592200000000 ] - [ 0.0001292600000000, 0.0000000000000000, 0.0000243400000000 ] - [ -0.0001215200000000, -0.0000275000000000, 0.0000386000000000 ] - [ -0.0001215200000000, 0.0000275000000000, 0.0000386000000000 ] - [ -0.0001403000000000, 0.0000341400000000, 0.0001383000000000 ] - [ -0.0001403000000000, -0.0000341400000000, 0.0001383000000000 ] - [ -0.0033116400000000, 0.0000000000000000, -0.0029880000000000 ] - [ -0.0007427800000000, 0.0000000000000000, -0.0003585000000000 ] - [ -0.0105378800000000, 0.0000000000000000, -0.0002693300000000 ] - [ -0.0006218600000000, 0.0000000000000000, 0.0005275000000000 ] - [ 0.0006337800000000, 0.0005911100000000, 0.0002732000000000 ] - [ 0.0006337800000000, -0.0005911100000000, 0.0002732000000000 ] - [ -0.0002371900000000, -0.0010692600000000, -0.0021342500000000 ] - [ -0.0002371900000000, 0.0010692600000000, -0.0021342500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002550400000000, -0.0156609100000000, -0.0000937300000000 ] - [ 0.0002259500000000, 0.0009889900000000, -0.0000790300000000 ] - [ 0.0002244600000000, 0.0003097300000000, 0.0000814100000000 ] - [ 0.0002269900000000, 0.0000509700000000, 0.0000796600000000 ] - [ 0.0005024100000000, 0.0010159800000000, 0.0013519300000000 ] - [ -0.0009538600000000, 0.0010130400000000, -0.0011724200000000 ] - [ -0.0002126500000000, -0.0002517800000000, 0.0005866000000000 ] - [ -0.0002444900000000, -0.0002514300000000, -0.0007516100000000 ] - [ 0.0000255500000000, -0.0012850200000000, -0.0000309700000000 ] - [ 0.0000176900000000, 0.0008982200000000, -0.0000274000000000 ] - [ 0.0000220700000000, -0.0008981100000000, 0.0000422400000000 ] - [ 0.0000182200000000, 0.0003222100000000, 0.0000304600000000 ] - [ -0.0000122400000000, 0.0000443000000000, -0.0002520400000000 ] - [ -0.0000234500000000, 0.0000459300000000, 0.0003129000000000 ] - [ -0.0001774500000000, 0.0002543900000000, -0.0002214900000000 ] - [ 0.0001400400000000, 0.0002582900000000, 0.0001640000000000 ] - [ -0.0000326800000000, -0.0010938200000000, -0.0001386500000000 ] - [ -0.0000361400000000, 0.0009044900000000, -0.0001379700000000 ] - [ -0.0000352100000000, -0.0005461800000000, 0.0001379500000000 ] - [ -0.0000322500000000, 0.0003843900000000, 0.0001392700000000 ] - [ 0.0015851900000000, 0.0006915000000000, -0.0004211600000000 ] - [ -0.0014966600000000, 0.0006892600000000, 0.0006933200000000 ] - [ -0.0019612700000000, 0.0014336300000000, -0.0016009400000000 ] - [ 0.0020024000000000, 0.0014221200000000, 0.0013026700000000 ] - [ -0.0001990000000000, -0.0000764300000000, 0.0000717300000000 ] - [ 0.0011481600000000, 0.0011130100000000, 0.0006454400000000 ] - [ -0.0004790700000000, 0.0017159100000000, 0.0012306500000000 ] - [ 0.0002749700000000, -0.0002618000000000, -0.0003517600000000 ] - [ -0.0000996500000000, 0.0001830000000000, -0.0002409900000000 ] - [ 0.0000828000000000, -0.0000902800000000, -0.0001487200000000 ] - [ 0.0003562500000000, 0.0001924000000000, -0.0018579600000000 ] - [ -0.0002976500000000, 0.0001852200000000, 0.0004659100000000 ] - [ 0.0001197900000000, 0.0001115800000000, -0.0001194600000000 ] - [ -0.0000610100000000, -0.0001599900000000, -0.0002102200000000 ] - [ -0.0003861900000000, 0.0002899400000000, 0.0022833400000000 ] - [ 0.0003178200000000, 0.0002526000000000, -0.0001064600000000 ] - [ -0.0011628900000000, 0.0010415700000000, -0.0002834600000000 ] - [ 0.0001810400000000, -0.0001484800000000, 0.0002871500000000 ] - [ -0.0002954500000000, -0.0001918200000000, -0.0000073400000000 ] - [ 0.0004801100000000, 0.0017667000000000, -0.0015703500000000 ] - [ -0.0001701600000000, 0.0023947200000000, 0.0014598900000000 ] - [ 0.0005447700000000, -0.0003897900000000, 0.0001734400000000 ] - [ 0.0011000900000000, 0.0009800500000000, -0.0006719400000000 ] - [ 0.0001789200000000, 0.0000417900000000, 0.0001336200000000 ] - [ -0.0004113800000000, -0.0002650700000000, -0.0000609600000000 ] - [ -0.0002930800000000, -0.0000971600000000, 0.0000167300000000 ] - [ 0.0006615000000000, -0.0014129500000000, -0.0004412300000000 ] - [ -0.0003769500000000, 0.0004713600000000, 0.0000131600000000 ] - [ -0.0003854800000000, 0.0002709500000000, -0.0000358700000000 ] - [ -0.0002655300000000, 0.0001016200000000, 0.0000428400000000 ] - [ -0.0002982700000000, 0.0001073700000000, 0.0000033200000000 ] - [ -0.0013438000000000, -0.0017815400000000, 0.0004612900000000 ] - [ 0.0008290100000000, 0.0027839200000000, -0.0014996200000000 ] - [ 0.0001361600000000, -0.0000202400000000, -0.0001540600000000 ] - [ -0.0004247800000000, 0.0006140600000000, 0.0006555200000000 ] - [ 0.0004998000000000, -0.0003246300000000, -0.0001508500000000 ] - [ 0.0001037900000000, -0.0003270900000000, 0.0001220300000000 ] - [ 0.0001015800000000, 0.0000580300000000, 0.0001230900000000 ] - [ 0.0001031200000000, -0.0003705300000000, -0.0001189600000000 ] - [ 0.0001017000000000, 0.0000507400000000, -0.0001239000000000 ] - [ -0.0000721400000000, 0.0000305900000000, -0.0000327900000000 ] - [ -0.0001309800000000, 0.0000304100000000, -0.0002115200000000 ] - [ -0.0002777800000000, 0.0002430100000000, 0.0004983100000000 ] - [ 0.0000749700000000, 0.0002440100000000, -0.0002509600000000 ] - [ 0.0001184900000000, -0.0004743600000000, 0.0000766000000000 ] - [ 0.0001166100000000, 0.0000733300000000, 0.0000766100000000 ] - [ 0.0001080600000000, -0.0008048500000000, -0.0000701100000000 ] - [ 0.0001174300000000, 0.0001303700000000, -0.0000772300000000 ] - [ -0.0000873800000000, 0.0000115600000000, -0.0000902800000000 ] - [ -0.0001461400000000, 0.0000117500000000, -0.0000630700000000 ] - [ -0.0003003300000000, 0.0000898800000000, 0.0000475600000000 ] - [ 0.0000655300000000, 0.0000901700000000, 0.0001039100000000 ] - [ -0.0006989800000000, -0.0004162100000000, -0.0003059600000000 ] - [ -0.0006937700000000, -0.0004409600000000, -0.0003074900000000 ] - [ -0.0007026400000000, 0.0007468400000000, 0.0002968900000000 ] - [ -0.0006962500000000, -0.0006454000000000, 0.0003066700000000 ] - [ 0.0005883000000000, -0.0001012100000000, -0.0000414500000000 ] - [ 0.0007999100000000, -0.0001039200000000, 0.0006579800000000 ] - [ 0.0017853600000000, 0.0008663000000000, -0.0030367300000000 ] - [ -0.0003669700000000, 0.0008697600000000, 0.0023930000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0036457800000000, 0.0000000000000000, -0.0255014700000000 ] - [ 0.0002490800000000, 0.0000000000000000, -0.0006896400000000 ] - [ 0.0010512300000000, 0.0000000000000000, -0.0002745700000000 ] - [ 0.0004386400000000, 0.0000000000000000, -0.0001612900000000 ] - [ 0.0005853300000000, 0.0012694100000000, 0.0011518700000000 ] - [ 0.0005853300000000, -0.0012694100000000, 0.0011518700000000 ] - [ -0.0000998700000000, -0.0006686500000000, 0.0010384700000000 ] - [ -0.0000998700000000, 0.0006686500000000, 0.0010384700000000 ] - [ -0.0013748900000000, 0.0000000000000000, -0.0009816900000000 ] - [ -0.0000149600000000, 0.0000000000000000, -0.0008213300000000 ] - [ -0.0016733100000000, 0.0000000000000000, 0.0023734400000000 ] - [ -0.0001352500000000, 0.0000000000000000, -0.0000375700000000 ] - [ -0.0001555300000000, -0.0001618800000000, 0.0001504400000000 ] - [ -0.0001555300000000, 0.0001618800000000, 0.0001504400000000 ] - [ -0.0003132500000000, -0.0009810400000000, 0.0012302300000000 ] - [ -0.0003132500000000, 0.0009810400000000, 0.0012302300000000 ] - [ -0.0006419000000000, 0.0000000000000000, 0.0023205500000000 ] - [ 0.0005279200000000, 0.0000000000000000, 0.0005115200000000 ] - [ 0.0003764400000000, 0.0000000000000000, 0.0006108500000000 ] - [ -0.0003392700000000, 0.0000000000000000, 0.0004072600000000 ] - [ -0.0006990700000000, -0.0006720900000000, -0.0004032100000000 ] - [ -0.0006990700000000, 0.0006720900000000, -0.0004032100000000 ] - [ 0.0008555700000000, -0.0012845400000000, -0.0014529700000000 ] - [ 0.0008555700000000, 0.0012845400000000, -0.0014529700000000 ] - [ -0.0000215500000000, 0.0000858200000000, 0.0001553200000000 ] - [ -0.0006529500000000, -0.0011906700000000, -0.0002346000000000 ] - [ -0.0001867100000000, 0.0013272600000000, 0.0002206200000000 ] - [ -0.0000977200000000, 0.0000462000000000, -0.0001812400000000 ] - [ -0.0002468200000000, 0.0002464900000000, -0.0002498500000000 ] - [ -0.0000062400000000, 0.0000714200000000, -0.0000767300000000 ] - [ -0.0005299300000000, -0.0011786900000000, 0.0021287300000000 ] - [ -0.0001128000000000, 0.0001076100000000, 0.0002541300000000 ] - [ -0.0002468200000000, -0.0002464900000000, -0.0002498500000000 ] - [ -0.0000062400000000, -0.0000714200000000, -0.0000767300000000 ] - [ -0.0005299300000000, 0.0011786900000000, 0.0021287300000000 ] - [ -0.0001128000000000, -0.0001076100000000, 0.0002541300000000 ] - [ -0.0006529500000000, 0.0011906700000000, -0.0002346000000000 ] - [ -0.0000215500000000, -0.0000858200000000, 0.0001553200000000 ] - [ -0.0000977200000000, -0.0000462000000000, -0.0001812400000000 ] - [ -0.0001867100000000, -0.0013272600000000, 0.0002206200000000 ] - [ 0.0011012600000000, 0.0023454200000000, 0.0029082300000000 ] - [ 0.0003457900000000, -0.0001057900000000, 0.0000334600000000 ] - [ -0.0001205300000000, -0.0005802500000000, 0.0000666500000000 ] - [ 0.0002692500000000, 0.0001194700000000, 0.0000024100000000 ] - [ -0.0003997300000000, -0.0002576000000000, -0.0000298400000000 ] - [ -0.0005048600000000, -0.0003615900000000, -0.0000607400000000 ] - [ 0.0007712100000000, -0.0011703500000000, -0.0008616400000000 ] - [ -0.0002918400000000, -0.0001432600000000, -0.0000519400000000 ] - [ -0.0005048600000000, 0.0003615900000000, -0.0000607400000000 ] - [ -0.0003997300000000, 0.0002576000000000, -0.0000298400000000 ] - [ -0.0002918400000000, 0.0001432600000000, -0.0000519400000000 ] - [ 0.0007712100000000, 0.0011703500000000, -0.0008616400000000 ] - [ 0.0011012600000000, -0.0023454200000000, 0.0029082300000000 ] - [ 0.0003457900000000, 0.0001057900000000, 0.0000334600000000 ] - [ -0.0001205300000000, 0.0005802500000000, 0.0000666500000000 ] - [ 0.0002692500000000, -0.0001194700000000, 0.0000024100000000 ] - [ 0.0005234900000000, 0.0000000000000000, 0.0002936700000000 ] - [ 0.0000788100000000, 0.0000000000000000, 0.0001420800000000 ] - [ 0.0009262300000000, 0.0000000000000000, 0.0012907200000000 ] - [ 0.0003146200000000, 0.0000000000000000, 0.0001726600000000 ] - [ 0.0001254900000000, -0.0000746300000000, -0.0005314800000000 ] - [ 0.0001254900000000, 0.0000746300000000, -0.0005314800000000 ] - [ -0.0002306500000000, 0.0001308500000000, 0.0002809700000000 ] - [ -0.0002306500000000, -0.0001308500000000, 0.0002809700000000 ] - [ -0.0000633700000000, 0.0000000000000000, 0.0009988200000000 ] - [ 0.0000280600000000, 0.0000000000000000, 0.0002695900000000 ] - [ -0.0000986900000000, 0.0000000000000000, 0.0029610500000000 ] - [ 0.0002870200000000, 0.0000000000000000, 0.0002256700000000 ] - [ 0.0001709700000000, -0.0000550000000000, -0.0004993400000000 ] - [ 0.0001709700000000, 0.0000550000000000, -0.0004993400000000 ] - [ -0.0004122300000000, 0.0001744300000000, -0.0001107300000000 ] - [ -0.0004122300000000, -0.0001744300000000, -0.0001107300000000 ] - [ 0.0020743500000000, 0.0000000000000000, 0.0053628800000000 ] - [ -0.0007605600000000, 0.0000000000000000, -0.0006336600000000 ] - [ 0.0008472400000000, 0.0000000000000000, 0.0008266900000000 ] - [ -0.0004537900000000, 0.0000000000000000, 0.0004205300000000 ] - [ 0.0008764700000000, 0.0004709000000000, -0.0001931700000000 ] - [ 0.0008764700000000, -0.0004709000000000, -0.0001931700000000 ] - [ 0.0007202200000000, 0.0005642000000000, 0.0002726200000000 ] - [ 0.0007202200000000, -0.0005642000000000, 0.0002726200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0044468600000000, 0.0000000000000000, 0.0257828900000000 ] - [ 0.0002114800000000, 0.0000000000000000, 0.0005298700000000 ] - [ -0.0005961800000000, 0.0000000000000000, 0.0004396600000000 ] - [ 0.0000131900000000, 0.0000000000000000, 0.0003227200000000 ] - [ -0.0010350300000000, -0.0012545700000000, -0.0009911000000000 ] - [ -0.0010350300000000, 0.0012545700000000, -0.0009911000000000 ] - [ -0.0003558700000000, 0.0006686800000000, -0.0011996200000000 ] - [ -0.0003558700000000, -0.0006686800000000, -0.0011996200000000 ] - [ 0.0014175700000000, 0.0000000000000000, 0.0009091900000000 ] - [ 0.0000514300000000, 0.0000000000000000, 0.0007625600000000 ] - [ 0.0017351900000000, 0.0000000000000000, -0.0023511700000000 ] - [ 0.0001710900000000, 0.0000000000000000, 0.0000998300000000 ] - [ 0.0001143100000000, 0.0001612400000000, -0.0000948600000000 ] - [ 0.0001143100000000, -0.0001612400000000, -0.0000948600000000 ] - [ 0.0002794400000000, 0.0009832600000000, -0.0012927800000000 ] - [ 0.0002794400000000, -0.0009832600000000, -0.0012927800000000 ] - [ 0.0005608400000000, 0.0000000000000000, -0.0025915100000000 ] - [ -0.0005972800000000, 0.0000000000000000, -0.0007899900000000 ] - [ -0.0004414700000000, 0.0000000000000000, -0.0003342600000000 ] - [ 0.0002712800000000, 0.0000000000000000, -0.0001317100000000 ] - [ 0.0007681500000000, 0.0006699600000000, 0.0006860400000000 ] - [ 0.0007681500000000, -0.0006699600000000, 0.0006860400000000 ] - [ -0.0007832500000000, 0.0012783300000000, 0.0011821800000000 ] - [ -0.0007832500000000, -0.0012783300000000, 0.0011821800000000 ] - [ 0.0000018200000000, -0.0000151800000000, 0.0002039500000000 ] - [ 0.0006292400000000, 0.0012552700000000, 0.0006007500000000 ] - [ 0.0001751600000000, -0.0013877700000000, -0.0005789500000000 ] - [ 0.0000783300000000, -0.0001178200000000, -0.0001786300000000 ] - [ 0.0002663100000000, -0.0001750200000000, -0.0001100500000000 ] - [ 0.0000249400000000, 0.0000006700000000, -0.0002832800000000 ] - [ 0.0004825400000000, 0.0010218100000000, -0.0017139500000000 ] - [ 0.0001310700000000, -0.0001816300000000, 0.0001044700000000 ] - [ 0.0002663100000000, 0.0001750200000000, -0.0001100500000000 ] - [ 0.0000249400000000, -0.0000006700000000, -0.0002832800000000 ] - [ 0.0004825400000000, -0.0010218100000000, -0.0017139500000000 ] - [ 0.0001310700000000, 0.0001816300000000, 0.0001044700000000 ] - [ 0.0006292400000000, -0.0012552700000000, 0.0006007500000000 ] - [ 0.0000018200000000, 0.0000151800000000, 0.0002039500000000 ] - [ 0.0000783300000000, 0.0001178200000000, -0.0001786300000000 ] - [ 0.0001751600000000, 0.0013877700000000, -0.0005789500000000 ] - [ -0.0004785400000000, -0.0027844000000000, -0.0030016800000000 ] - [ 0.0003319300000000, -0.0002613100000000, -0.0000163800000000 ] - [ 0.0007982300000000, 0.0009497200000000, -0.0000883700000000 ] - [ 0.0004097900000000, 0.0002486600000000, -0.0000215900000000 ] - [ -0.0002799200000000, -0.0001118100000000, 0.0000100800000000 ] - [ -0.0001732500000000, -0.0000062300000000, 0.0000420100000000 ] - [ -0.0014484600000000, 0.0015365200000000, 0.0008719500000000 ] - [ -0.0003871500000000, 0.0005089300000000, 0.0000694000000000 ] - [ -0.0001732500000000, 0.0000062300000000, 0.0000420100000000 ] - [ -0.0002799200000000, 0.0001118100000000, 0.0000100800000000 ] - [ -0.0003871500000000, -0.0005089300000000, 0.0000694000000000 ] - [ -0.0014484600000000, -0.0015365200000000, 0.0008719500000000 ] - [ -0.0004785400000000, 0.0027844000000000, -0.0030016800000000 ] - [ 0.0003319300000000, 0.0002613100000000, -0.0000163800000000 ] - [ 0.0007982300000000, -0.0009497200000000, -0.0000883700000000 ] - [ 0.0004097900000000, -0.0002486600000000, -0.0000215900000000 ] - [ -0.0003232500000000, 0.0000000000000000, -0.0000563400000000 ] - [ 0.0001240900000000, 0.0000000000000000, 0.0001043500000000 ] - [ -0.0007264000000000, 0.0000000000000000, -0.0015455900000000 ] - [ -0.0001109300000000, 0.0000000000000000, -0.0004184600000000 ] - [ -0.0003283100000000, 0.0000751600000000, 0.0002851900000000 ] - [ -0.0003283100000000, -0.0000751600000000, 0.0002851900000000 ] - [ 0.0000311000000000, -0.0001323400000000, -0.0000341800000000 ] - [ 0.0000311000000000, 0.0001323400000000, -0.0000341800000000 ] - [ 0.0003055300000000, 0.0000000000000000, -0.0008472600000000 ] - [ 0.0002064000000000, 0.0000000000000000, -0.0001182400000000 ] - [ 0.0003561600000000, 0.0000000000000000, -0.0031450900000000 ] - [ -0.0000537300000000, 0.0000000000000000, -0.0003794400000000 ] - [ -0.0004051100000000, 0.0000553400000000, 0.0003471000000000 ] - [ -0.0004051100000000, -0.0000553400000000, 0.0003471000000000 ] - [ 0.0001764000000000, -0.0001718600000000, 0.0002640500000000 ] - [ 0.0001764000000000, 0.0001718600000000, 0.0002640500000000 ] - [ -0.0036322900000000, 0.0000000000000000, -0.0062946900000000 ] - [ -0.0006255100000000, 0.0000000000000000, 0.0000116000000000 ] - [ -0.0022575400000000, 0.0000000000000000, -0.0001850600000000 ] - [ -0.0009344600000000, 0.0000000000000000, 0.0002003400000000 ] - [ 0.0005112800000000, -0.0004702400000000, 0.0008115700000000 ] - [ 0.0005112800000000, 0.0004702400000000, 0.0008115700000000 ] - [ 0.0006788000000000, -0.0005803100000000, -0.0008604100000000 ] - [ 0.0006788000000000, 0.0005803100000000, -0.0008604100000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0051897500000000, 0.0000000000000000, -0.0014904100000000 ] - [ 0.0006389400000000, 0.0000000000000000, -0.0001125500000000 ] - [ -0.0008599400000000, 0.0000000000000000, 0.0017862700000000 ] - [ -0.0000436900000000, 0.0000000000000000, 0.0002360100000000 ] - [ 0.0010721800000000, 0.0000038800000000, -0.0000514100000000 ] - [ 0.0010721800000000, -0.0000038800000000, -0.0000514100000000 ] - [ -0.0007153900000000, -0.0001609100000000, 0.0002118700000000 ] - [ -0.0007153900000000, 0.0001609100000000, 0.0002118700000000 ] - [ -0.0249714800000000, 0.0000000000000000, 0.0024867500000000 ] - [ -0.0003096900000000, 0.0000000000000000, -0.0006176100000000 ] - [ 0.0008787500000000, 0.0000000000000000, 0.0008230500000000 ] - [ 0.0002172500000000, 0.0000000000000000, 0.0000002200000000 ] - [ 0.0001225200000000, -0.0031432000000000, -0.0008567500000000 ] - [ 0.0001225200000000, 0.0031432000000000, -0.0008567500000000 ] - [ 0.0003330200000000, 0.0002011600000000, 0.0000458700000000 ] - [ 0.0003330200000000, -0.0002011600000000, 0.0000458700000000 ] - [ 0.0006547400000000, 0.0000000000000000, 0.0034658500000000 ] - [ 0.0004290600000000, 0.0000000000000000, 0.0001886400000000 ] - [ 0.0003707200000000, 0.0000000000000000, -0.0012825000000000 ] - [ -0.0002981200000000, 0.0000000000000000, 0.0001176500000000 ] - [ 0.0005487700000000, -0.0010737500000000, 0.0006616800000000 ] - [ 0.0005487700000000, 0.0010737500000000, 0.0006616800000000 ] - [ -0.0002634500000000, 0.0009379200000000, -0.0008600800000000 ] - [ -0.0002634500000000, -0.0009379200000000, -0.0008600800000000 ] - [ -0.0000118900000000, -0.0000052700000000, 0.0001576400000000 ] - [ 0.0000650000000000, 0.0000971700000000, 0.0001780300000000 ] - [ -0.0003261900000000, 0.0008176000000000, 0.0004809700000000 ] - [ -0.0000429700000000, -0.0000653600000000, -0.0002067800000000 ] - [ -0.0000840500000000, 0.0001787700000000, -0.0002934200000000 ] - [ 0.0000617800000000, 0.0000527700000000, -0.0001605700000000 ] - [ 0.0008428200000000, 0.0008327700000000, -0.0003765300000000 ] - [ 0.0000675500000000, 0.0003485200000000, -0.0000619800000000 ] - [ -0.0000840500000000, -0.0001787700000000, -0.0002934200000000 ] - [ 0.0000617800000000, -0.0000527700000000, -0.0001605700000000 ] - [ 0.0008428200000000, -0.0008327700000000, -0.0003765300000000 ] - [ 0.0000675500000000, -0.0003485200000000, -0.0000619800000000 ] - [ 0.0000650000000000, -0.0000971700000000, 0.0001780300000000 ] - [ -0.0000118900000000, 0.0000052700000000, 0.0001576400000000 ] - [ -0.0000429700000000, 0.0000653600000000, -0.0002067800000000 ] - [ -0.0003261900000000, -0.0008176000000000, 0.0004809700000000 ] - [ 0.0004042600000000, -0.0001222300000000, -0.0003483500000000 ] - [ 0.0003161500000000, -0.0001723400000000, 0.0000097900000000 ] - [ 0.0007273700000000, -0.0001557600000000, 0.0002440600000000 ] - [ 0.0003263000000000, 0.0001295400000000, -0.0000171500000000 ] - [ -0.0003490800000000, -0.0002335500000000, -0.0000230400000000 ] - [ -0.0004619200000000, -0.0002958100000000, -0.0000627600000000 ] - [ 0.0005944300000000, -0.0003732500000000, -0.0003512200000000 ] - [ -0.0000578200000000, -0.0005733600000000, -0.0004820700000000 ] - [ -0.0004619200000000, 0.0002958100000000, -0.0000627600000000 ] - [ -0.0003490800000000, 0.0002335500000000, -0.0000230400000000 ] - [ -0.0000578200000000, 0.0005733600000000, -0.0004820700000000 ] - [ 0.0005944300000000, 0.0003732500000000, -0.0003512200000000 ] - [ 0.0004042600000000, 0.0001222300000000, -0.0003483500000000 ] - [ 0.0003161500000000, 0.0001723400000000, 0.0000097900000000 ] - [ 0.0007273700000000, 0.0001557600000000, 0.0002440600000000 ] - [ 0.0003263000000000, -0.0001295400000000, -0.0000171500000000 ] - [ -0.0007039900000000, 0.0000000000000000, 0.0005547100000000 ] - [ 0.0000819000000000, 0.0000000000000000, 0.0001414200000000 ] - [ 0.0077180200000000, 0.0000000000000000, -0.0039180700000000 ] - [ 0.0002537100000000, 0.0000000000000000, 0.0001059700000000 ] - [ -0.0001552300000000, -0.0000455400000000, -0.0000910200000000 ] - [ -0.0001552300000000, 0.0000455400000000, -0.0000910200000000 ] - [ 0.0001976200000000, 0.0001727800000000, 0.0008968000000000 ] - [ 0.0001976200000000, -0.0001727800000000, 0.0008968000000000 ] - [ -0.0005297800000000, 0.0000000000000000, -0.0038896200000000 ] - [ 0.0001137900000000, 0.0000000000000000, 0.0001082300000000 ] - [ -0.0006053700000000, 0.0000000000000000, -0.0016689000000000 ] - [ 0.0001704400000000, 0.0000000000000000, 0.0000318800000000 ] - [ -0.0001397200000000, -0.0000444000000000, 0.0000660700000000 ] - [ -0.0001397200000000, 0.0000444000000000, 0.0000660700000000 ] - [ -0.0001238000000000, 0.0000565700000000, 0.0003715000000000 ] - [ -0.0001238000000000, -0.0000565700000000, 0.0003715000000000 ] - [ 0.0009001200000000, 0.0000000000000000, 0.0021892400000000 ] - [ -0.0007405800000000, 0.0000000000000000, -0.0004542500000000 ] - [ 0.0020806500000000, 0.0000000000000000, 0.0008537800000000 ] - [ -0.0005886500000000, 0.0000000000000000, 0.0003299500000000 ] - [ 0.0007210400000000, 0.0006373100000000, 0.0001935700000000 ] - [ 0.0007210400000000, -0.0006373100000000, 0.0001935700000000 ] - [ 0.0013074500000000, 0.0007042500000000, 0.0007324200000000 ] - [ 0.0013074500000000, -0.0007042500000000, 0.0007324200000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0046734900000000, 0.0000000000000000, 0.0013033700000000 ] - [ -0.0001850800000000, 0.0000000000000000, -0.0000477600000000 ] - [ 0.0013246300000000, 0.0000000000000000, -0.0016293500000000 ] - [ 0.0005010400000000, 0.0000000000000000, -0.0000771500000000 ] - [ -0.0015304800000000, 0.0000021800000000, 0.0002170100000000 ] - [ -0.0015304800000000, -0.0000021800000000, 0.0002170100000000 ] - [ 0.0002618400000000, 0.0001560500000000, -0.0003752200000000 ] - [ 0.0002618400000000, -0.0001560500000000, -0.0003752200000000 ] - [ 0.0256907200000000, 0.0000000000000000, -0.0026167400000000 ] - [ 0.0003480200000000, 0.0000000000000000, 0.0005557500000000 ] - [ -0.0008461400000000, 0.0000000000000000, -0.0007656100000000 ] - [ -0.0001845700000000, 0.0000000000000000, 0.0000617100000000 ] - [ -0.0001612900000000, 0.0031667300000000, 0.0009180300000000 ] - [ -0.0001612900000000, -0.0031667300000000, 0.0009180300000000 ] - [ -0.0003728600000000, -0.0002028400000000, -0.0001104100000000 ] - [ -0.0003728600000000, 0.0002028400000000, -0.0001104100000000 ] - [ -0.0007377400000000, 0.0000000000000000, -0.0037119700000000 ] - [ -0.0004984700000000, 0.0000000000000000, -0.0004665300000000 ] - [ -0.0004358800000000, 0.0000000000000000, 0.0015635800000000 ] - [ 0.0002274300000000, 0.0000000000000000, 0.0001599900000000 ] - [ -0.0004778300000000, 0.0010781600000000, -0.0003867900000000 ] - [ -0.0004778300000000, -0.0010781600000000, -0.0003867900000000 ] - [ 0.0003263000000000, -0.0009394700000000, 0.0005823800000000 ] - [ 0.0003263000000000, 0.0009394700000000, 0.0005823800000000 ] - [ -0.0000062500000000, 0.0000777400000000, 0.0002025700000000 ] - [ -0.0000828600000000, -0.0000229600000000, 0.0001836400000000 ] - [ 0.0003023800000000, -0.0008859300000000, -0.0008440000000000 ] - [ 0.0000237300000000, -0.0000054500000000, -0.0001522900000000 ] - [ 0.0001026700000000, -0.0001070000000000, -0.0000657700000000 ] - [ -0.0000433800000000, 0.0000191800000000, -0.0001988800000000 ] - [ -0.0007878600000000, -0.0008974400000000, 0.0007309400000000 ] - [ -0.0000461900000000, -0.0004169500000000, 0.0004194700000000 ] - [ 0.0001026700000000, 0.0001070000000000, -0.0000657700000000 ] - [ -0.0000433800000000, -0.0000191800000000, -0.0001988800000000 ] - [ -0.0007878600000000, 0.0008974400000000, 0.0007309400000000 ] - [ -0.0000461900000000, 0.0004169500000000, 0.0004194700000000 ] - [ -0.0000828600000000, 0.0000229600000000, 0.0001836400000000 ] - [ -0.0000062500000000, -0.0000777400000000, 0.0002025700000000 ] - [ 0.0000237300000000, 0.0000054500000000, -0.0001522900000000 ] - [ 0.0003023800000000, 0.0008859300000000, -0.0008440000000000 ] - [ 0.0002744200000000, -0.0002459400000000, 0.0003662300000000 ] - [ 0.0003612200000000, -0.0001940000000000, 0.0000074900000000 ] - [ -0.0000560300000000, 0.0005244000000000, -0.0002577200000000 ] - [ 0.0003519000000000, 0.0002379500000000, -0.0000009200000000 ] - [ -0.0003284100000000, -0.0001334100000000, 0.0000051400000000 ] - [ -0.0002151800000000, -0.0000708700000000, 0.0000450500000000 ] - [ -0.0012650100000000, 0.0007289200000000, 0.0003628200000000 ] - [ -0.0006221600000000, 0.0009575400000000, 0.0004708300000000 ] - [ -0.0002151800000000, 0.0000708700000000, 0.0000450500000000 ] - [ -0.0003284100000000, 0.0001334100000000, 0.0000051400000000 ] - [ -0.0006221600000000, -0.0009575400000000, 0.0004708300000000 ] - [ -0.0012650100000000, -0.0007289200000000, 0.0003628200000000 ] - [ 0.0002744200000000, 0.0002459400000000, 0.0003662300000000 ] - [ 0.0003612200000000, 0.0001940000000000, 0.0000074900000000 ] - [ -0.0000560300000000, -0.0005244000000000, -0.0002577200000000 ] - [ 0.0003519000000000, -0.0002379500000000, -0.0000009200000000 ] - [ 0.0009128000000000, 0.0000000000000000, -0.0003209200000000 ] - [ 0.0001207200000000, 0.0000000000000000, 0.0001062400000000 ] - [ -0.0078747400000000, 0.0000000000000000, 0.0037892400000000 ] - [ -0.0000492800000000, 0.0000000000000000, -0.0003509000000000 ] - [ -0.0000469300000000, 0.0000456300000000, -0.0001564700000000 ] - [ -0.0000469300000000, -0.0000456300000000, -0.0001564700000000 ] - [ -0.0004008100000000, -0.0001787500000000, -0.0006461500000000 ] - [ -0.0004008100000000, 0.0001787500000000, -0.0006461500000000 ] - [ 0.0007230900000000, 0.0000000000000000, 0.0040382000000000 ] - [ 0.0001213500000000, 0.0000000000000000, 0.0000427800000000 ] - [ 0.0008468200000000, 0.0000000000000000, 0.0014996700000000 ] - [ 0.0000640200000000, 0.0000000000000000, -0.0001841200000000 ] - [ -0.0000939000000000, 0.0000446600000000, -0.0002195800000000 ] - [ -0.0000939000000000, -0.0000446600000000, -0.0002195800000000 ] - [ -0.0001108100000000, -0.0000574100000000, -0.0002166900000000 ] - [ -0.0001108100000000, 0.0000574100000000, -0.0002166900000000 ] - [ -0.0022833200000000, 0.0000000000000000, -0.0027779100000000 ] - [ -0.0006471500000000, 0.0000000000000000, -0.0001681500000000 ] - [ -0.0038425100000000, 0.0000000000000000, -0.0002454000000000 ] - [ -0.0008004400000000, 0.0000000000000000, 0.0002891000000000 ] - [ 0.0006677200000000, -0.0006373600000000, 0.0004257400000000 ] - [ 0.0006677200000000, 0.0006373600000000, 0.0004257400000000 ] - [ 0.0000651600000000, -0.0006499800000000, -0.0013300000000000 ] - [ 0.0000651600000000, 0.0006499800000000, -0.0013300000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002198700000000, -0.0012830100000000, -0.0000824400000000 ] - [ 0.0002278100000000, 0.0009001500000000, -0.0000781000000000 ] - [ 0.0002306100000000, -0.0008974900000000, 0.0000837000000000 ] - [ 0.0002289100000000, 0.0003230800000000, 0.0000814300000000 ] - [ 0.0008647200000000, 0.0000453300000000, -0.0000802900000000 ] - [ -0.0013206000000000, 0.0000464900000000, 0.0002435000000000 ] - [ -0.0006699700000000, 0.0002561000000000, 0.0008997400000000 ] - [ 0.0002091200000000, 0.0002592300000000, -0.0010637100000000 ] - [ -0.0000874200000000, -0.0224366400000000, -0.0002421400000000 ] - [ 0.0000193800000000, 0.0024155600000000, -0.0000269100000000 ] - [ 0.0000198300000000, -0.0003414500000000, 0.0000339500000000 ] - [ 0.0000189100000000, 0.0003089300000000, 0.0000310800000000 ] - [ -0.0031941300000000, 0.0024003700000000, 0.0005805200000000 ] - [ 0.0031135500000000, 0.0023671900000000, -0.0005132200000000 ] - [ 0.0001814700000000, 0.0000512300000000, 0.0006915300000000 ] - [ -0.0002186200000000, 0.0000543600000000, -0.0007482100000000 ] - [ -0.0000431200000000, -0.0026552500000000, -0.0001507300000000 ] - [ -0.0000359600000000, 0.0019456600000000, -0.0001387800000000 ] - [ -0.0000313800000000, -0.0004808000000000, 0.0001369600000000 ] - [ -0.0000345100000000, 0.0004450100000000, 0.0001390000000000 ] - [ -0.0002564100000000, 0.0001827300000000, 0.0001643200000000 ] - [ 0.0003278300000000, 0.0001852900000000, 0.0001134500000000 ] - [ 0.0010148900000000, 0.0011997300000000, -0.0023269000000000 ] - [ -0.0009341000000000, 0.0011898600000000, 0.0020260400000000 ] - [ -0.0002493100000000, -0.0001594100000000, 0.0000134000000000 ] - [ 0.0001913200000000, 0.0002485900000000, 0.0005219300000000 ] - [ -0.0007084400000000, 0.0006995300000000, 0.0003922100000000 ] - [ 0.0003328600000000, -0.0002593400000000, -0.0003828200000000 ] - [ -0.0000300000000000, 0.0001150200000000, -0.0001797100000000 ] - [ 0.0000777700000000, -0.0000678700000000, -0.0001565600000000 ] - [ 0.0000379600000000, 0.0006486400000000, -0.0003681800000000 ] - [ -0.0004187300000000, -0.0007056700000000, 0.0006864700000000 ] - [ 0.0000484300000000, 0.0000426200000000, -0.0001807300000000 ] - [ -0.0000573300000000, -0.0001385200000000, -0.0002022400000000 ] - [ -0.0000229300000000, 0.0007254900000000, 0.0007336600000000 ] - [ 0.0004486400000000, -0.0006387000000000, -0.0003354500000000 ] - [ -0.0002115800000000, 0.0001785300000000, -0.0001622900000000 ] - [ 0.0002299600000000, -0.0002304900000000, 0.0003457200000000 ] - [ -0.0003514000000000, -0.0001868800000000, 0.0000224900000000 ] - [ 0.0006903500000000, 0.0007718800000000, -0.0007534300000000 ] - [ 0.0000091300000000, -0.0000307300000000, 0.0000209700000000 ] - [ 0.0005581900000000, -0.0003703600000000, 0.0001392900000000 ] - [ 0.0011181500000000, 0.0010361500000000, -0.0007043900000000 ] - [ 0.0000985900000000, -0.0000905200000000, 0.0001913600000000 ] - [ -0.0004107000000000, -0.0002298000000000, -0.0000268700000000 ] - [ -0.0002901100000000, -0.0001557400000000, -0.0000034500000000 ] - [ 0.0000817200000000, 0.0001073000000000, -0.0000009400000000 ] - [ -0.0006040900000000, 0.0019681600000000, -0.0025878300000000 ] - [ -0.0003888700000000, 0.0002125800000000, -0.0000152100000000 ] - [ -0.0002668300000000, 0.0001370400000000, 0.0000088900000000 ] - [ -0.0000587400000000, 0.0016374000000000, 0.0026584700000000 ] - [ -0.0007632400000000, -0.0002645700000000, 0.0000227100000000 ] - [ 0.0006682500000000, 0.0003364600000000, -0.0000015200000000 ] - [ 0.0001206200000000, -0.0000027700000000, -0.0001217300000000 ] - [ -0.0004344600000000, 0.0006578600000000, 0.0006829200000000 ] - [ 0.0005791600000000, -0.0004568900000000, -0.0002096300000000 ] - [ 0.0001063200000000, -0.0004495500000000, 0.0001166100000000 ] - [ 0.0001011300000000, 0.0001041800000000, 0.0001238700000000 ] - [ 0.0001306000000000, -0.0010256600000000, -0.0001326100000000 ] - [ 0.0001021500000000, 0.0001098000000000, -0.0001231300000000 ] - [ -0.0000031200000000, 0.0000082100000000, -0.0003061000000000 ] - [ -0.0001997300000000, 0.0000082700000000, 0.0000588000000000 ] - [ -0.0006791000000000, 0.0005022700000000, -0.0007819900000000 ] - [ 0.0004678500000000, 0.0004695300000000, 0.0010136700000000 ] - [ 0.0001073500000000, -0.0017874000000000, 0.0001157500000000 ] - [ 0.0001162200000000, 0.0000819300000000, 0.0000778400000000 ] - [ 0.0001151600000000, -0.0004104400000000, -0.0000800900000000 ] - [ 0.0001173000000000, 0.0000970400000000, -0.0000755600000000 ] - [ 0.0000323700000000, 0.0000169100000000, -0.0003045200000000 ] - [ -0.0002654800000000, 0.0000168200000000, 0.0001511700000000 ] - [ -0.0006759200000000, 0.0004639300000000, -0.0010849800000000 ] - [ 0.0004378000000000, 0.0004668500000000, 0.0012272900000000 ] - [ -0.0006990400000000, 0.0034836200000000, -0.0003095500000000 ] - [ -0.0006937700000000, -0.0011665100000000, -0.0003087300000000 ] - [ -0.0006879600000000, 0.0013905300000000, 0.0003241100000000 ] - [ -0.0006921100000000, -0.0005967800000000, 0.0003103500000000 ] - [ 0.0006977900000000, -0.0000076700000000, 0.0003292500000000 ] - [ 0.0006895300000000, -0.0000108800000000, 0.0002890500000000 ] - [ 0.0020031200000000, 0.0032442000000000, 0.0016308000000000 ] - [ -0.0005034600000000, 0.0029741400000000, -0.0020826200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009047100000000, 0.0000000000000000, -0.0010235500000000 ] - [ 0.0007036400000000, 0.0000000000000000, -0.0008741500000000 ] - [ 0.0020027600000000, 0.0000000000000000, 0.0024244000000000 ] - [ 0.0002224000000000, 0.0000000000000000, 0.0000152500000000 ] - [ 0.0004051500000000, -0.0002838300000000, 0.0002017900000000 ] - [ 0.0004051500000000, 0.0002838300000000, 0.0002017900000000 ] - [ -0.0003674400000000, 0.0001931800000000, 0.0011761600000000 ] - [ -0.0003674400000000, -0.0001931800000000, 0.0011761600000000 ] - [ 0.0024494000000000, 0.0000000000000000, -0.0311662800000000 ] - [ -0.0005682800000000, 0.0000000000000000, -0.0004935500000000 ] - [ -0.0007756800000000, 0.0000000000000000, -0.0001964400000000 ] - [ 0.0000491700000000, 0.0000000000000000, 0.0000103000000000 ] - [ -0.0009019400000000, 0.0005404100000000, -0.0009496200000000 ] - [ -0.0009019400000000, -0.0005404100000000, -0.0009496200000000 ] - [ -0.0000952400000000, -0.0007194000000000, 0.0003425500000000 ] - [ -0.0000952400000000, 0.0007194000000000, 0.0003425500000000 ] - [ 0.0038208000000000, 0.0000000000000000, 0.0054233800000000 ] - [ 0.0000080200000000, 0.0000000000000000, 0.0006119900000000 ] - [ -0.0007853000000000, 0.0000000000000000, 0.0003864800000000 ] - [ -0.0001375900000000, 0.0000000000000000, 0.0002600400000000 ] - [ 0.0003358500000000, -0.0003883700000000, 0.0003222000000000 ] - [ 0.0003358500000000, 0.0003883700000000, 0.0003222000000000 ] - [ -0.0007425000000000, -0.0022453700000000, -0.0001080600000000 ] - [ -0.0007425000000000, 0.0022453700000000, -0.0001080600000000 ] - [ 0.0000219500000000, 0.0000949800000000, 0.0001794800000000 ] - [ -0.0004172100000000, -0.0002152800000000, 0.0004637600000000 ] - [ -0.0004156200000000, 0.0007464400000000, 0.0000177800000000 ] - [ -0.0001390000000000, 0.0000695500000000, -0.0001549700000000 ] - [ -0.0001589100000000, 0.0001616800000000, -0.0002367400000000 ] - [ 0.0000777300000000, -0.0000304600000000, -0.0000654300000000 ] - [ -0.0001336400000000, -0.0006110500000000, 0.0002568400000000 ] - [ -0.0011132800000000, -0.0010201000000000, 0.0008864800000000 ] - [ -0.0001589100000000, -0.0001616800000000, -0.0002367400000000 ] - [ 0.0000777300000000, 0.0000304600000000, -0.0000654300000000 ] - [ -0.0001336400000000, 0.0006110500000000, 0.0002568400000000 ] - [ -0.0011132800000000, 0.0010201000000000, 0.0008864800000000 ] - [ -0.0004172100000000, 0.0002152800000000, 0.0004637600000000 ] - [ 0.0000219500000000, -0.0000949800000000, 0.0001794800000000 ] - [ -0.0001390000000000, -0.0000695500000000, -0.0001549700000000 ] - [ -0.0004156200000000, -0.0007464400000000, 0.0000177800000000 ] - [ 0.0002010800000000, -0.0002763400000000, 0.0005131400000000 ] - [ 0.0003646000000000, -0.0001676700000000, 0.0000373200000000 ] - [ -0.0000914500000000, -0.0006080100000000, 0.0001910200000000 ] - [ 0.0002939500000000, 0.0000715200000000, 0.0000309800000000 ] - [ -0.0002441700000000, -0.0000673300000000, 0.0000837000000000 ] - [ -0.0004463200000000, -0.0002837100000000, -0.0000261100000000 ] - [ -0.0002533000000000, 0.0003973500000000, -0.0001717400000000 ] - [ -0.0011700600000000, -0.0009274400000000, 0.0036566400000000 ] - [ -0.0004463200000000, 0.0002837100000000, -0.0000261100000000 ] - [ -0.0002441700000000, 0.0000673300000000, 0.0000837000000000 ] - [ -0.0011700600000000, 0.0009274400000000, 0.0036566400000000 ] - [ -0.0002533000000000, -0.0003973500000000, -0.0001717400000000 ] - [ 0.0002010800000000, 0.0002763400000000, 0.0005131400000000 ] - [ 0.0003646000000000, 0.0001676700000000, 0.0000373200000000 ] - [ -0.0000914500000000, 0.0006080100000000, 0.0001910200000000 ] - [ 0.0002939500000000, -0.0000715200000000, 0.0000309800000000 ] - [ 0.0018433000000000, 0.0000000000000000, -0.0026582000000000 ] - [ 0.0000564400000000, 0.0000000000000000, 0.0001246400000000 ] - [ -0.0018282300000000, 0.0000000000000000, 0.0023929000000000 ] - [ 0.0002104700000000, 0.0000000000000000, 0.0000007300000000 ] - [ 0.0000238600000000, -0.0000253400000000, -0.0003604100000000 ] - [ 0.0000238600000000, 0.0000253400000000, -0.0003604100000000 ] - [ 0.0005269400000000, 0.0002010000000000, 0.0010484300000000 ] - [ 0.0005269400000000, -0.0002010000000000, 0.0010484300000000 ] - [ -0.0024581800000000, 0.0000000000000000, 0.0098926900000000 ] - [ 0.0000571200000000, 0.0000000000000000, 0.0001750900000000 ] - [ 0.0009731900000000, 0.0000000000000000, 0.0013509900000000 ] - [ 0.0002010100000000, 0.0000000000000000, 0.0000201700000000 ] - [ 0.0000545000000000, 0.0000054600000000, -0.0003605800000000 ] - [ 0.0000545000000000, -0.0000054600000000, -0.0003605800000000 ] - [ 0.0002345600000000, 0.0000305600000000, 0.0001916800000000 ] - [ 0.0002345600000000, -0.0000305600000000, 0.0001916800000000 ] - [ -0.0004277300000000, 0.0000000000000000, -0.0022163100000000 ] - [ -0.0005755600000000, 0.0000000000000000, -0.0002690400000000 ] - [ -0.0008197400000000, 0.0000000000000000, -0.0003143400000000 ] - [ -0.0008206900000000, 0.0000000000000000, 0.0004965800000000 ] - [ 0.0010446100000000, -0.0000918400000000, -0.0000632700000000 ] - [ 0.0010446100000000, 0.0000918400000000, -0.0000632700000000 ] - [ 0.0018573000000000, 0.0021586800000000, 0.0007101200000000 ] - [ 0.0018573000000000, -0.0021586800000000, 0.0007101200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013600800000000, 0.0000000000000000, 0.0008727100000000 ] - [ -0.0002472300000000, 0.0000000000000000, 0.0007113300000000 ] - [ -0.0015705200000000, 0.0000000000000000, -0.0023020200000000 ] - [ 0.0002324300000000, 0.0000000000000000, 0.0001452700000000 ] - [ -0.0008615900000000, 0.0002817300000000, -0.0000420600000000 ] - [ -0.0008615900000000, -0.0002817300000000, -0.0000420600000000 ] - [ -0.0000908200000000, -0.0001919100000000, -0.0013408700000000 ] - [ -0.0000908200000000, 0.0001919100000000, -0.0013408700000000 ] - [ -0.0026596100000000, 0.0000000000000000, 0.0313522300000000 ] - [ 0.0006054500000000, 0.0000000000000000, 0.0004396100000000 ] - [ 0.0008136400000000, 0.0000000000000000, 0.0002585000000000 ] - [ -0.0000116300000000, 0.0000000000000000, 0.0000533100000000 ] - [ 0.0008728300000000, -0.0005532400000000, 0.0010004200000000 ] - [ 0.0008728300000000, 0.0005532400000000, 0.0010004200000000 ] - [ 0.0000602800000000, 0.0007214100000000, -0.0004090000000000 ] - [ 0.0000602800000000, -0.0007214100000000, -0.0004090000000000 ] - [ -0.0038277200000000, 0.0000000000000000, -0.0056305300000000 ] - [ -0.0000802700000000, 0.0000000000000000, -0.0008904400000000 ] - [ 0.0007124000000000, 0.0000000000000000, -0.0001120200000000 ] - [ 0.0000697400000000, 0.0000000000000000, 0.0000162300000000 ] - [ -0.0002646200000000, 0.0003885100000000, -0.0000438500000000 ] - [ -0.0002646200000000, -0.0003885100000000, -0.0000438500000000 ] - [ 0.0008171400000000, 0.0022616500000000, -0.0001712900000000 ] - [ 0.0008171400000000, -0.0022616500000000, -0.0001712900000000 ] - [ -0.0000406600000000, -0.0000230700000000, 0.0001803700000000 ] - [ 0.0004015600000000, 0.0002875700000000, -0.0001080800000000 ] - [ 0.0003991200000000, -0.0008214200000000, -0.0003762700000000 ] - [ 0.0001193500000000, -0.0001406900000000, -0.0002046000000000 ] - [ 0.0001787100000000, -0.0000907400000000, -0.0001228800000000 ] - [ -0.0000588200000000, 0.0001021000000000, -0.0002946300000000 ] - [ 0.0001462600000000, 0.0005410800000000, 0.0001023800000000 ] - [ 0.0011232600000000, 0.0009368900000000, -0.0005306700000000 ] - [ 0.0001787100000000, 0.0000907400000000, -0.0001228800000000 ] - [ -0.0000588200000000, -0.0001021000000000, -0.0002946300000000 ] - [ 0.0001462600000000, -0.0005410800000000, 0.0001023800000000 ] - [ 0.0011232600000000, -0.0009368900000000, -0.0005306700000000 ] - [ 0.0004015600000000, -0.0002875700000000, -0.0001080800000000 ] - [ -0.0000406600000000, 0.0000230700000000, 0.0001803700000000 ] - [ 0.0001193500000000, 0.0001406900000000, -0.0002046000000000 ] - [ 0.0003991200000000, 0.0008214200000000, -0.0003762700000000 ] - [ 0.0004757300000000, -0.0000888600000000, -0.0004971000000000 ] - [ 0.0003124200000000, -0.0001989800000000, -0.0000203900000000 ] - [ 0.0007728500000000, 0.0009817100000000, -0.0002169200000000 ] - [ 0.0003832800000000, 0.0002944100000000, -0.0000486600000000 ] - [ -0.0004333100000000, -0.0002999600000000, -0.0001019900000000 ] - [ -0.0002310600000000, -0.0000831800000000, 0.0000081800000000 ] - [ -0.0004255100000000, -0.0000278600000000, 0.0001870300000000 ] - [ 0.0004961400000000, 0.0011938100000000, -0.0035176800000000 ] - [ -0.0002310600000000, 0.0000831800000000, 0.0000081800000000 ] - [ -0.0004333100000000, 0.0002999600000000, -0.0001019900000000 ] - [ 0.0004961400000000, -0.0011938100000000, -0.0035176800000000 ] - [ -0.0004255100000000, 0.0000278600000000, 0.0001870300000000 ] - [ 0.0004757300000000, 0.0000888600000000, -0.0004971000000000 ] - [ 0.0003124200000000, 0.0001989800000000, -0.0000203900000000 ] - [ 0.0007728500000000, -0.0009817100000000, -0.0002169200000000 ] - [ 0.0003832800000000, -0.0002944100000000, -0.0000486600000000 ] - [ -0.0016385200000000, 0.0000000000000000, 0.0029093400000000 ] - [ 0.0001452800000000, 0.0000000000000000, 0.0001230100000000 ] - [ 0.0020175800000000, 0.0000000000000000, -0.0026545100000000 ] - [ -0.0000079000000000, 0.0000000000000000, -0.0002484900000000 ] - [ -0.0002273600000000, 0.0000252100000000, 0.0001140600000000 ] - [ -0.0002273600000000, -0.0000252100000000, 0.0001140600000000 ] - [ -0.0007296900000000, -0.0002095600000000, -0.0008042100000000 ] - [ -0.0007296900000000, 0.0002095600000000, -0.0008042100000000 ] - [ 0.0029140700000000, 0.0000000000000000, -0.0102637900000000 ] - [ 0.0001776900000000, 0.0000000000000000, -0.0000243800000000 ] - [ -0.0007385100000000, 0.0000000000000000, -0.0015047600000000 ] - [ 0.0000328000000000, 0.0000000000000000, -0.0001731100000000 ] - [ -0.0002898300000000, -0.0000045900000000, 0.0002097600000000 ] - [ -0.0002898300000000, 0.0000045900000000, 0.0002097600000000 ] - [ -0.0004670500000000, -0.0000277800000000, -0.0000407400000000 ] - [ -0.0004670500000000, 0.0000277800000000, -0.0000407400000000 ] - [ -0.0010210300000000, 0.0000000000000000, 0.0016332200000000 ] - [ -0.0008110100000000, 0.0000000000000000, -0.0003500300000000 ] - [ -0.0005827200000000, 0.0000000000000000, 0.0009237000000000 ] - [ -0.0005700200000000, 0.0000000000000000, 0.0001215400000000 ] - [ 0.0003440800000000, 0.0000932600000000, 0.0006829900000000 ] - [ 0.0003440800000000, -0.0000932600000000, 0.0006829900000000 ] - [ -0.0004399300000000, -0.0021190800000000, -0.0012962800000000 ] - [ -0.0004399300000000, 0.0021190800000000, -0.0012962800000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003438200000000, 0.0000000000000000, -0.0006825500000000 ] - [ -0.0001468800000000, 0.0000000000000000, 0.0004827300000000 ] - [ 0.0004461400000000, 0.0000000000000000, -0.0003252400000000 ] - [ 0.0004731800000000, 0.0000000000000000, 0.0003895900000000 ] - [ 0.0001481000000000, 0.0015489000000000, -0.0006583400000000 ] - [ 0.0001481000000000, -0.0015489000000000, -0.0006583400000000 ] - [ 0.0007220300000000, -0.0019735900000000, -0.0009000700000000 ] - [ 0.0007220300000000, 0.0019735900000000, -0.0009000700000000 ] - [ 0.0007170900000000, 0.0000000000000000, 0.0037833900000000 ] - [ 0.0004821800000000, 0.0000000000000000, 0.0000168800000000 ] - [ 0.0004173000000000, 0.0000000000000000, 0.0007847100000000 ] - [ -0.0002521300000000, 0.0000000000000000, 0.0001354400000000 ] - [ 0.0004941300000000, -0.0002905600000000, 0.0003286500000000 ] - [ 0.0004941300000000, 0.0002905600000000, 0.0003286500000000 ] - [ -0.0003198200000000, 0.0009720700000000, 0.0007471000000000 ] - [ -0.0003198200000000, -0.0009720700000000, 0.0007471000000000 ] - [ -0.0223179300000000, 0.0000000000000000, -0.0152003600000000 ] - [ 0.0000997500000000, 0.0000000000000000, -0.0006300400000000 ] - [ 0.0014713200000000, 0.0000000000000000, 0.0000658800000000 ] - [ -0.0001091100000000, 0.0000000000000000, -0.0001480700000000 ] - [ 0.0000027900000000, 0.0000152900000000, 0.0002475500000000 ] - [ 0.0000027900000000, -0.0000152900000000, 0.0002475500000000 ] - [ 0.0000968500000000, 0.0002325600000000, -0.0001608300000000 ] - [ 0.0000968500000000, -0.0002325600000000, -0.0001608300000000 ] - [ -0.0000469000000000, 0.0000213100000000, 0.0001960500000000 ] - [ 0.0001057100000000, 0.0006028200000000, 0.0006936800000000 ] - [ -0.0000530100000000, 0.0001049300000000, -0.0001093600000000 ] - [ 0.0000643500000000, -0.0000977400000000, -0.0001928600000000 ] - [ -0.0000959400000000, 0.0002313100000000, -0.0002443300000000 ] - [ -0.0003883800000000, 0.0005710200000000, -0.0004306400000000 ] - [ 0.0005749500000000, 0.0007528600000000, -0.0005044500000000 ] - [ 0.0011127300000000, 0.0011690100000000, -0.0003713400000000 ] - [ -0.0000959400000000, -0.0002313100000000, -0.0002443300000000 ] - [ -0.0003883800000000, -0.0005710200000000, -0.0004306400000000 ] - [ 0.0005749500000000, -0.0007528600000000, -0.0005044500000000 ] - [ 0.0011127300000000, -0.0011690100000000, -0.0003713400000000 ] - [ 0.0001057100000000, -0.0006028200000000, 0.0006936800000000 ] - [ -0.0000469000000000, -0.0000213100000000, 0.0001960500000000 ] - [ 0.0000643500000000, 0.0000977400000000, -0.0001928600000000 ] - [ -0.0000530100000000, -0.0001049300000000, -0.0001093600000000 ] - [ 0.0004917200000000, -0.0006120100000000, 0.0001430300000000 ] - [ 0.0003201000000000, -0.0001467500000000, 0.0000072600000000 ] - [ 0.0003350900000000, 0.0000824300000000, 0.0000103200000000 ] - [ 0.0003642700000000, 0.0002589000000000, -0.0000420400000000 ] - [ -0.0009021300000000, -0.0008701700000000, -0.0005621800000000 ] - [ -0.0002890300000000, -0.0003158100000000, -0.0000462600000000 ] - [ -0.0001692400000000, -0.0003903000000000, -0.0003242300000000 ] - [ 0.0041270100000000, 0.0019474600000000, 0.0012608000000000 ] - [ -0.0002890300000000, 0.0003158100000000, -0.0000462600000000 ] - [ -0.0009021300000000, 0.0008701700000000, -0.0005621800000000 ] - [ 0.0041270100000000, -0.0019474600000000, 0.0012608000000000 ] - [ -0.0001692400000000, 0.0003903000000000, -0.0003242300000000 ] - [ 0.0004917200000000, 0.0006120100000000, 0.0001430300000000 ] - [ 0.0003201000000000, 0.0001467500000000, 0.0000072600000000 ] - [ 0.0003350900000000, -0.0000824300000000, 0.0000103200000000 ] - [ 0.0003642700000000, -0.0002589000000000, -0.0000420400000000 ] - [ 0.0041314100000000, 0.0000000000000000, 0.0070570100000000 ] - [ 0.0001876400000000, 0.0000000000000000, 0.0000159500000000 ] - [ 0.0000720000000000, 0.0000000000000000, -0.0003568700000000 ] - [ 0.0000696200000000, 0.0000000000000000, -0.0001205800000000 ] - [ -0.0000946800000000, 0.0000309800000000, 0.0000030600000000 ] - [ -0.0000946800000000, -0.0000309800000000, 0.0000030600000000 ] - [ -0.0000718700000000, 0.0000227900000000, 0.0006260400000000 ] - [ -0.0000718700000000, -0.0000227900000000, 0.0006260400000000 ] - [ 0.0008986000000000, 0.0000000000000000, -0.0014854300000000 ] - [ 0.0001961300000000, 0.0000000000000000, -0.0000419400000000 ] - [ 0.0000159200000000, 0.0000000000000000, -0.0003121900000000 ] - [ 0.0000779800000000, 0.0000000000000000, -0.0001217600000000 ] - [ -0.0001555200000000, 0.0000275700000000, 0.0001770200000000 ] - [ -0.0001555200000000, -0.0000275700000000, 0.0001770200000000 ] - [ -0.0000626600000000, -0.0000298900000000, 0.0010756400000000 ] - [ -0.0000626600000000, 0.0000298900000000, 0.0010756400000000 ] - [ -0.0001943100000000, 0.0000000000000000, 0.0025071200000000 ] - [ -0.0008311100000000, 0.0000000000000000, -0.0006737700000000 ] - [ -0.0010560400000000, 0.0000000000000000, 0.0007269800000000 ] - [ -0.0004758700000000, 0.0000000000000000, 0.0001556700000000 ] - [ 0.0003733700000000, 0.0005691600000000, 0.0004889300000000 ] - [ 0.0003733700000000, -0.0005691600000000, 0.0004889300000000 ] - [ 0.0009576000000000, -0.0018661600000000, 0.0005305200000000 ] - [ 0.0009576000000000, 0.0018661600000000, 0.0005305200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001046900000000, 0.0000000000000000, 0.0005190900000000 ] - [ 0.0006034500000000, 0.0000000000000000, -0.0006446200000000 ] - [ 0.0000193400000000, 0.0000000000000000, 0.0004933300000000 ] - [ -0.0000134300000000, 0.0000000000000000, -0.0002224800000000 ] - [ -0.0006100100000000, -0.0015340400000000, 0.0008091400000000 ] - [ -0.0006100100000000, 0.0015340400000000, 0.0008091400000000 ] - [ -0.0011745300000000, 0.0019899000000000, 0.0007395400000000 ] - [ -0.0011745300000000, -0.0019899000000000, 0.0007395400000000 ] - [ -0.0006708300000000, 0.0000000000000000, -0.0038681500000000 ] - [ -0.0004395200000000, 0.0000000000000000, -0.0000748900000000 ] - [ -0.0003912200000000, 0.0000000000000000, -0.0007107500000000 ] - [ 0.0002779900000000, 0.0000000000000000, -0.0000714000000000 ] - [ -0.0005298200000000, 0.0002921200000000, -0.0002714700000000 ] - [ -0.0005298200000000, -0.0002921200000000, -0.0002714700000000 ] - [ 0.0002723800000000, -0.0009753600000000, -0.0008131300000000 ] - [ 0.0002723800000000, 0.0009753600000000, -0.0008131300000000 ] - [ 0.0225130600000000, 0.0000000000000000, 0.0149505500000000 ] - [ -0.0001732800000000, 0.0000000000000000, 0.0003514900000000 ] - [ -0.0015382400000000, 0.0000000000000000, 0.0002084000000000 ] - [ 0.0000393900000000, 0.0000000000000000, 0.0004207800000000 ] - [ 0.0000688800000000, -0.0000149300000000, 0.0000332600000000 ] - [ 0.0000688800000000, 0.0000149300000000, 0.0000332600000000 ] - [ -0.0000269000000000, -0.0002366600000000, -0.0001160800000000 ] - [ -0.0000269000000000, 0.0002366600000000, -0.0001160800000000 ] - [ 0.0000275300000000, 0.0000505000000000, 0.0001640800000000 ] - [ -0.0001272500000000, -0.0005347600000000, -0.0003397100000000 ] - [ 0.0000335400000000, -0.0001749900000000, -0.0002497600000000 ] - [ -0.0000831000000000, 0.0000261100000000, -0.0001661200000000 ] - [ 0.0001155400000000, -0.0001602500000000, -0.0001146100000000 ] - [ 0.0004005300000000, -0.0004915000000000, 0.0000677800000000 ] - [ -0.0005540700000000, -0.0008246800000000, 0.0008641700000000 ] - [ -0.0010929600000000, -0.0012506500000000, 0.0007359100000000 ] - [ 0.0001155400000000, 0.0001602500000000, -0.0001146100000000 ] - [ 0.0004005300000000, 0.0004915000000000, 0.0000677800000000 ] - [ -0.0005540700000000, 0.0008246800000000, 0.0008641700000000 ] - [ -0.0010929600000000, 0.0012506500000000, 0.0007359100000000 ] - [ -0.0001272500000000, 0.0005347600000000, -0.0003397100000000 ] - [ 0.0000275300000000, -0.0000505000000000, 0.0001640800000000 ] - [ -0.0000831000000000, -0.0000261100000000, -0.0001661200000000 ] - [ 0.0000335400000000, 0.0001749900000000, -0.0002497600000000 ] - [ 0.0001860800000000, 0.0002463900000000, -0.0001264100000000 ] - [ 0.0003575100000000, -0.0002196700000000, 0.0000103500000000 ] - [ 0.0003423900000000, 0.0002833900000000, -0.0000274400000000 ] - [ 0.0003135000000000, 0.0001081700000000, 0.0000245100000000 ] - [ 0.0002110600000000, 0.0004908000000000, 0.0005363000000000 ] - [ -0.0003870300000000, -0.0000509700000000, 0.0000310800000000 ] - [ -0.0005106500000000, 0.0007574100000000, 0.0003440400000000 ] - [ -0.0048992200000000, -0.0017084100000000, -0.0013176000000000 ] - [ -0.0003870300000000, 0.0000509700000000, 0.0000310800000000 ] - [ 0.0002110600000000, -0.0004908000000000, 0.0005363000000000 ] - [ -0.0048992200000000, 0.0017084100000000, -0.0013176000000000 ] - [ -0.0005106500000000, -0.0007574100000000, 0.0003440400000000 ] - [ 0.0001860800000000, -0.0002463900000000, -0.0001264100000000 ] - [ 0.0003575100000000, 0.0002196700000000, 0.0000103500000000 ] - [ 0.0003423900000000, -0.0002833900000000, -0.0000274400000000 ] - [ 0.0003135000000000, -0.0001081700000000, 0.0000245100000000 ] - [ -0.0039383700000000, 0.0000000000000000, -0.0066514200000000 ] - [ 0.0000150700000000, 0.0000000000000000, 0.0002312600000000 ] - [ 0.0001298500000000, 0.0000000000000000, 0.0001100100000000 ] - [ 0.0001323100000000, 0.0000000000000000, -0.0001268800000000 ] - [ -0.0001071800000000, -0.0000296800000000, -0.0002503100000000 ] - [ -0.0001071800000000, 0.0000296800000000, -0.0002503100000000 ] - [ -0.0001319400000000, -0.0000237100000000, -0.0003804100000000 ] - [ -0.0001319400000000, 0.0000237100000000, -0.0003804100000000 ] - [ -0.0006701300000000, 0.0000000000000000, 0.0016388400000000 ] - [ 0.0000385700000000, 0.0000000000000000, 0.0001937100000000 ] - [ 0.0002186100000000, 0.0000000000000000, 0.0001597500000000 ] - [ 0.0001554900000000, 0.0000000000000000, -0.0000319900000000 ] - [ -0.0000796100000000, -0.0000260900000000, -0.0003280200000000 ] - [ -0.0000796100000000, 0.0000260900000000, -0.0003280200000000 ] - [ -0.0001712900000000, 0.0000262900000000, -0.0009223100000000 ] - [ -0.0001712900000000, -0.0000262900000000, -0.0009223100000000 ] - [ -0.0011832100000000, 0.0000000000000000, -0.0031201600000000 ] - [ -0.0005567800000000, 0.0000000000000000, 0.0000545200000000 ] - [ -0.0003384600000000, 0.0000000000000000, -0.0000997800000000 ] - [ -0.0009143400000000, 0.0000000000000000, 0.0004632500000000 ] - [ 0.0010205800000000, -0.0005614500000000, 0.0001291000000000 ] - [ 0.0010205800000000, 0.0005614500000000, 0.0001291000000000 ] - [ 0.0004260300000000, 0.0018723600000000, -0.0011521000000000 ] - [ 0.0004260300000000, -0.0018723600000000, -0.0011521000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002287400000000, -0.0010952600000000, -0.0000805400000000 ] - [ 0.0002281700000000, 0.0009034900000000, -0.0000809300000000 ] - [ 0.0002288000000000, -0.0005445400000000, 0.0000814600000000 ] - [ 0.0002293800000000, 0.0003849600000000, 0.0000818000000000 ] - [ 0.0015001900000000, 0.0006922000000000, -0.0005923800000000 ] - [ -0.0019504000000000, 0.0006907700000000, 0.0007490100000000 ] - [ -0.0018904300000000, 0.0014317900000000, 0.0012028800000000 ] - [ 0.0014131000000000, 0.0014225700000000, -0.0013604400000000 ] - [ 0.0000272700000000, -0.0026574000000000, -0.0000149900000000 ] - [ 0.0000171800000000, 0.0019442800000000, -0.0000281100000000 ] - [ 0.0000163400000000, -0.0004797500000000, 0.0000276300000000 ] - [ 0.0000160800000000, 0.0004453900000000, 0.0000303400000000 ] - [ -0.0010952200000000, 0.0001843100000000, -0.0003580000000000 ] - [ 0.0010551000000000, 0.0001856200000000, 0.0004165600000000 ] - [ 0.0009266100000000, 0.0011988000000000, 0.0022368600000000 ] - [ -0.0009501400000000, 0.0011866300000000, -0.0022743400000000 ] - [ 0.0001451700000000, -0.0271528600000000, 0.0001446900000000 ] - [ -0.0000376000000000, 0.0026391800000000, -0.0001389700000000 ] - [ -0.0000354900000000, -0.0008184400000000, 0.0001389900000000 ] - [ -0.0000354800000000, 0.0006397900000000, 0.0001394800000000 ] - [ 0.0000520000000000, -0.0000022100000000, 0.0002807600000000 ] - [ 0.0000217800000000, -0.0000010400000000, -0.0000020900000000 ] - [ 0.0002713700000000, 0.0000877500000000, -0.0009859600000000 ] - [ -0.0001979800000000, 0.0000911900000000, 0.0007035200000000 ] - [ -0.0003281600000000, -0.0002533000000000, -0.0000501300000000 ] - [ 0.0007122100000000, 0.0005495700000000, 0.0007144600000000 ] - [ -0.0003778500000000, 0.0002484500000000, 0.0000362800000000 ] - [ 0.0003281800000000, -0.0003044200000000, -0.0003865400000000 ] - [ -0.0000453400000000, 0.0001870800000000, -0.0001972500000000 ] - [ 0.0002327500000000, -0.0003384400000000, -0.0000684000000000 ] - [ 0.0005081900000000, 0.0005922100000000, 0.0005880200000000 ] - [ -0.0005536400000000, -0.0007784400000000, 0.0003482100000000 ] - [ 0.0000622000000000, 0.0001127500000000, -0.0001646100000000 ] - [ -0.0002132700000000, -0.0004109200000000, -0.0002917900000000 ] - [ -0.0004952600000000, 0.0006693600000000, -0.0002294800000000 ] - [ 0.0005917800000000, -0.0007120600000000, 0.0000066900000000 ] - [ -0.0007340000000000, 0.0004830700000000, -0.0003627600000000 ] - [ 0.0003097000000000, -0.0003264500000000, 0.0004103300000000 ] - [ -0.0003465000000000, -0.0002315700000000, 0.0000256100000000 ] - [ 0.0003596100000000, 0.0003217000000000, -0.0003973400000000 ] - [ -0.0001611000000000, 0.0002477800000000, -0.0002172900000000 ] - [ 0.0005858200000000, -0.0003742600000000, 0.0001491000000000 ] - [ 0.0005876100000000, 0.0004509700000000, -0.0001812700000000 ] - [ 0.0001159100000000, -0.0000595300000000, 0.0001453200000000 ] - [ -0.0006383700000000, -0.0004925900000000, -0.0002384500000000 ] - [ -0.0002749300000000, -0.0001006100000000, -0.0000084000000000 ] - [ -0.0001070300000000, 0.0001289800000000, -0.0004772500000000 ] - [ 0.0027301800000000, 0.0028836500000000, 0.0020232400000000 ] - [ -0.0004024400000000, 0.0002664800000000, -0.0000101900000000 ] - [ -0.0000387800000000, -0.0001272900000000, 0.0002207800000000 ] - [ -0.0034713600000000, 0.0025700800000000, -0.0020570600000000 ] - [ -0.0005762300000000, -0.0002420700000000, 0.0004968600000000 ] - [ 0.0008358800000000, 0.0006120800000000, 0.0002332500000000 ] - [ 0.0000897100000000, -0.0000098600000000, -0.0001326700000000 ] - [ 0.0000887800000000, 0.0000852600000000, 0.0001639000000000 ] - [ 0.0005616900000000, -0.0004262700000000, -0.0001634900000000 ] - [ 0.0000742000000000, -0.0019312300000000, 0.0000807900000000 ] - [ 0.0001009000000000, 0.0000834100000000, 0.0001237000000000 ] - [ 0.0001010400000000, -0.0000981600000000, -0.0001244900000000 ] - [ 0.0001012700000000, 0.0000691800000000, -0.0001240700000000 ] - [ 0.0000449400000000, 0.0000228600000000, -0.0003262800000000 ] - [ -0.0002465000000000, 0.0000227100000000, 0.0000774200000000 ] - [ 0.0006569100000000, 0.0004818100000000, 0.0009953500000000 ] - [ -0.0008541200000000, 0.0004849900000000, -0.0007431200000000 ] - [ 0.0001139300000000, -0.0004613800000000, 0.0000804900000000 ] - [ 0.0001180800000000, 0.0001125700000000, 0.0000749000000000 ] - [ 0.0001177200000000, -0.0001095800000000, -0.0000752200000000 ] - [ 0.0001173100000000, 0.0000890900000000, -0.0000756600000000 ] - [ 0.0000698600000000, 0.0000232600000000, -0.0002726900000000 ] - [ -0.0003045800000000, 0.0000236100000000, 0.0001217800000000 ] - [ 0.0003736400000000, 0.0004402700000000, 0.0009077200000000 ] - [ -0.0005990700000000, 0.0004157500000000, -0.0007419300000000 ] - [ -0.0006832000000000, 0.0034933800000000, -0.0003160900000000 ] - [ -0.0006938200000000, -0.0011997800000000, -0.0003123100000000 ] - [ -0.0006923600000000, 0.0004293200000000, 0.0003100700000000 ] - [ -0.0006937800000000, -0.0003222200000000, 0.0003100500000000 ] - [ 0.0006363700000000, 0.0002162200000000, 0.0001103500000000 ] - [ 0.0007467500000000, 0.0002140100000000, 0.0005085300000000 ] - [ -0.0011221100000000, 0.0056211500000000, -0.0027387300000000 ] - [ 0.0023961300000000, 0.0052801700000000, 0.0019045000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000722500000000, 0.0000000000000000, 0.0023749600000000 ] - [ 0.0000416700000000, 0.0000000000000000, 0.0005716400000000 ] - [ -0.0010525100000000, 0.0000000000000000, 0.0005538800000000 ] - [ 0.0001499000000000, 0.0000000000000000, 0.0003480600000000 ] - [ -0.0011583500000000, -0.0005566100000000, -0.0004625100000000 ] - [ -0.0011583500000000, 0.0005566100000000, -0.0004625100000000 ] - [ -0.0009427500000000, 0.0014504200000000, -0.0014021800000000 ] - [ -0.0009427500000000, -0.0014504200000000, -0.0014021800000000 ] - [ 0.0035710300000000, 0.0000000000000000, 0.0054581300000000 ] - [ 0.0003484400000000, 0.0000000000000000, 0.0007242900000000 ] - [ 0.0014387600000000, 0.0000000000000000, 0.0002755900000000 ] - [ 0.0000393400000000, 0.0000000000000000, 0.0001540300000000 ] - [ 0.0005046900000000, 0.0000250600000000, 0.0002133000000000 ] - [ 0.0005046900000000, -0.0000250600000000, 0.0002133000000000 ] - [ 0.0007086700000000, 0.0021824700000000, -0.0000008500000000 ] - [ 0.0007086700000000, -0.0021824700000000, -0.0000008500000000 ] - [ -0.0152472700000000, 0.0000000000000000, -0.0291573900000000 ] - [ -0.0005239900000000, 0.0000000000000000, -0.0009411500000000 ] - [ 0.0000369100000000, 0.0000000000000000, -0.0002843000000000 ] - [ 0.0002500100000000, 0.0000000000000000, -0.0001632700000000 ] - [ 0.0001435400000000, 0.0001428800000000, 0.0004505900000000 ] - [ 0.0001435400000000, -0.0001428800000000, 0.0004505900000000 ] - [ 0.0000556600000000, 0.0008471000000000, 0.0011836300000000 ] - [ 0.0000556600000000, -0.0008471000000000, 0.0011836300000000 ] - [ -0.0000804400000000, -0.0000669500000000, 0.0001651700000000 ] - [ 0.0001035800000000, 0.0000283700000000, 0.0003389400000000 ] - [ 0.0002018800000000, -0.0003189300000000, -0.0002213300000000 ] - [ 0.0000874300000000, -0.0001228300000000, -0.0001817000000000 ] - [ 0.0002964800000000, -0.0001742100000000, -0.0001034500000000 ] - [ -0.0000920600000000, 0.0001364900000000, -0.0003674400000000 ] - [ -0.0007591500000000, -0.0003897300000000, 0.0010334000000000 ] - [ 0.0002542800000000, 0.0000200000000000, -0.0001700000000000 ] - [ 0.0002964800000000, 0.0001742100000000, -0.0001034500000000 ] - [ -0.0000920600000000, -0.0001364900000000, -0.0003674400000000 ] - [ -0.0007591500000000, 0.0003897300000000, 0.0010334000000000 ] - [ 0.0002542800000000, -0.0000200000000000, -0.0001700000000000 ] - [ 0.0001035800000000, -0.0000283700000000, 0.0003389400000000 ] - [ -0.0000804400000000, 0.0000669500000000, 0.0001651700000000 ] - [ 0.0000874300000000, 0.0001228300000000, -0.0001817000000000 ] - [ 0.0002018800000000, 0.0003189300000000, -0.0002213300000000 ] - [ -0.0002465800000000, 0.0003981900000000, 0.0003225400000000 ] - [ 0.0002840600000000, -0.0001876700000000, -0.0000352500000000 ] - [ 0.0005077900000000, 0.0004087400000000, -0.0000706600000000 ] - [ 0.0004008000000000, 0.0002583100000000, -0.0000271000000000 ] - [ -0.0003819200000000, -0.0002864300000000, -0.0001181800000000 ] - [ -0.0001646300000000, -0.0000148800000000, 0.0000782000000000 ] - [ -0.0010967100000000, 0.0006629700000000, 0.0006420100000000 ] - [ 0.0011660300000000, 0.0018231600000000, 0.0006903500000000 ] - [ -0.0001646300000000, 0.0000148800000000, 0.0000782000000000 ] - [ -0.0003819200000000, 0.0002864300000000, -0.0001181800000000 ] - [ 0.0011660300000000, -0.0018231600000000, 0.0006903500000000 ] - [ -0.0010967100000000, -0.0006629700000000, 0.0006420100000000 ] - [ -0.0002465800000000, -0.0003981900000000, 0.0003225400000000 ] - [ 0.0002840600000000, 0.0001876700000000, -0.0000352500000000 ] - [ 0.0005077900000000, -0.0004087400000000, -0.0000706600000000 ] - [ 0.0004008000000000, -0.0002583100000000, -0.0000271000000000 ] - [ 0.0079655900000000, 0.0000000000000000, 0.0123664000000000 ] - [ 0.0001620600000000, 0.0000000000000000, 0.0000671400000000 ] - [ -0.0001312600000000, 0.0000000000000000, -0.0004398900000000 ] - [ -0.0000832900000000, 0.0000000000000000, -0.0003705000000000 ] - [ -0.0002985600000000, 0.0000376000000000, 0.0001771300000000 ] - [ -0.0002985600000000, -0.0000376000000000, 0.0001771300000000 ] - [ 0.0001927500000000, -0.0001123400000000, 0.0003582500000000 ] - [ 0.0001927500000000, 0.0001123400000000, 0.0003582500000000 ] - [ 0.0011111900000000, 0.0000000000000000, -0.0016614500000000 ] - [ 0.0002426400000000, 0.0000000000000000, -0.0001179500000000 ] - [ -0.0001867000000000, 0.0000000000000000, -0.0004966700000000 ] - [ -0.0000400000000000, 0.0000000000000000, -0.0003319500000000 ] - [ -0.0003552700000000, 0.0000633600000000, 0.0002894000000000 ] - [ -0.0003552700000000, -0.0000633600000000, 0.0002894000000000 ] - [ 0.0007180600000000, -0.0002515700000000, 0.0011766600000000 ] - [ 0.0007180600000000, 0.0002515700000000, 0.0011766600000000 ] - [ -0.0003973600000000, 0.0000000000000000, -0.0021900000000000 ] - [ -0.0006113900000000, 0.0000000000000000, -0.0002234900000000 ] - [ -0.0004710100000000, 0.0000000000000000, -0.0001692500000000 ] - [ -0.0007570600000000, 0.0000000000000000, 0.0001946000000000 ] - [ 0.0003943600000000, -0.0001922600000000, 0.0007423800000000 ] - [ 0.0003943600000000, 0.0001922600000000, 0.0007423800000000 ] - [ 0.0015923900000000, -0.0028846300000000, 0.0020279800000000 ] - [ 0.0015923900000000, 0.0028846300000000, 0.0020279800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004001100000000, 0.0000000000000000, -0.0025368300000000 ] - [ 0.0004148500000000, 0.0000000000000000, -0.0007286200000000 ] - [ 0.0015056300000000, 0.0000000000000000, -0.0003898400000000 ] - [ 0.0003037500000000, 0.0000000000000000, -0.0001897400000000 ] - [ 0.0007007500000000, 0.0005563300000000, 0.0006287100000000 ] - [ 0.0007007500000000, -0.0005563300000000, 0.0006287100000000 ] - [ 0.0004861700000000, -0.0014509500000000, 0.0012337200000000 ] - [ 0.0004861700000000, 0.0014509500000000, 0.0012337200000000 ] - [ -0.0036113000000000, 0.0000000000000000, -0.0055968000000000 ] - [ -0.0003109500000000, 0.0000000000000000, -0.0007808800000000 ] - [ -0.0014033600000000, 0.0000000000000000, -0.0002200400000000 ] - [ 0.0000004100000000, 0.0000000000000000, -0.0000921300000000 ] - [ -0.0005425500000000, -0.0000264400000000, -0.0001533400000000 ] - [ -0.0005425500000000, 0.0000264400000000, -0.0001533400000000 ] - [ -0.0007372900000000, -0.0021696800000000, -0.0000638400000000 ] - [ -0.0007372900000000, 0.0021696800000000, -0.0000638400000000 ] - [ 0.0149078400000000, 0.0000000000000000, 0.0284431500000000 ] - [ 0.0004574200000000, 0.0000000000000000, 0.0006632800000000 ] - [ -0.0001048200000000, 0.0000000000000000, 0.0005624200000000 ] - [ -0.0003189400000000, 0.0000000000000000, 0.0004411200000000 ] - [ -0.0000711300000000, -0.0001414300000000, -0.0001733200000000 ] - [ -0.0000711300000000, 0.0001414300000000, -0.0001733200000000 ] - [ 0.0000106600000000, -0.0008419100000000, -0.0014581100000000 ] - [ 0.0000106600000000, 0.0008419100000000, -0.0014581100000000 ] - [ 0.0000617900000000, 0.0001390300000000, 0.0001946000000000 ] - [ -0.0001147600000000, 0.0000448200000000, 0.0000080800000000 ] - [ -0.0002213500000000, 0.0002477200000000, -0.0001378400000000 ] - [ -0.0001063100000000, 0.0000507700000000, -0.0001780200000000 ] - [ -0.0002765600000000, 0.0002447900000000, -0.0002559500000000 ] - [ 0.0001122200000000, -0.0000667400000000, 0.0000082200000000 ] - [ 0.0007938100000000, 0.0003075800000000, -0.0007136100000000 ] - [ -0.0002281800000000, -0.0000871000000000, 0.0005304300000000 ] - [ -0.0002765600000000, -0.0002447900000000, -0.0002559500000000 ] - [ 0.0001122200000000, 0.0000667400000000, 0.0000082200000000 ] - [ 0.0007938100000000, -0.0003075800000000, -0.0007136100000000 ] - [ -0.0002281800000000, 0.0000871000000000, 0.0005304300000000 ] - [ -0.0001147600000000, -0.0000448200000000, 0.0000080800000000 ] - [ 0.0000617900000000, -0.0001390300000000, 0.0001946000000000 ] - [ -0.0001063100000000, -0.0000507700000000, -0.0001780200000000 ] - [ -0.0002213500000000, -0.0002477200000000, -0.0001378400000000 ] - [ 0.0009206700000000, -0.0007639100000000, -0.0002981100000000 ] - [ 0.0003932100000000, -0.0001792400000000, 0.0000523000000000 ] - [ 0.0001705100000000, -0.0000415800000000, 0.0000532000000000 ] - [ 0.0002775400000000, 0.0001095100000000, 0.0000088400000000 ] - [ -0.0002948100000000, -0.0000791400000000, 0.0001019200000000 ] - [ -0.0005128500000000, -0.0003513000000000, -0.0000962300000000 ] - [ 0.0004258700000000, -0.0003045800000000, -0.0006232900000000 ] - [ -0.0018439600000000, -0.0014668400000000, -0.0006583800000000 ] - [ -0.0005128500000000, 0.0003513000000000, -0.0000962300000000 ] - [ -0.0002948100000000, 0.0000791400000000, 0.0001019200000000 ] - [ -0.0018439600000000, 0.0014668400000000, -0.0006583800000000 ] - [ 0.0004258700000000, 0.0003045800000000, -0.0006232900000000 ] - [ 0.0009206700000000, 0.0007639100000000, -0.0002981100000000 ] - [ 0.0003932100000000, 0.0001792400000000, 0.0000523000000000 ] - [ 0.0001705100000000, 0.0000415800000000, 0.0000532000000000 ] - [ 0.0002775400000000, -0.0001095100000000, 0.0000088400000000 ] - [ -0.0074976500000000, 0.0000000000000000, -0.0116672300000000 ] - [ 0.0000399800000000, 0.0000000000000000, 0.0001812400000000 ] - [ 0.0003332800000000, 0.0000000000000000, 0.0001906100000000 ] - [ 0.0002872000000000, 0.0000000000000000, 0.0001246800000000 ] - [ 0.0000940900000000, -0.0000379600000000, -0.0004227400000000 ] - [ 0.0000940900000000, 0.0000379600000000, -0.0004227400000000 ] - [ -0.0003964000000000, 0.0001160200000000, -0.0001109600000000 ] - [ -0.0003964000000000, -0.0001160200000000, -0.0001109600000000 ] - [ -0.0009080200000000, 0.0000000000000000, 0.0018273100000000 ] - [ -0.0000081400000000, 0.0000000000000000, 0.0002693300000000 ] - [ 0.0004191500000000, 0.0000000000000000, 0.0003417900000000 ] - [ 0.0002740500000000, 0.0000000000000000, 0.0001794700000000 ] - [ 0.0001205500000000, -0.0000633600000000, -0.0004412000000000 ] - [ 0.0001205500000000, 0.0000633600000000, -0.0004412000000000 ] - [ -0.0009528300000000, 0.0002431900000000, -0.0010203200000000 ] - [ -0.0009528300000000, -0.0002431900000000, -0.0010203200000000 ] - [ -0.0008680100000000, 0.0000000000000000, 0.0017568900000000 ] - [ -0.0007761400000000, 0.0000000000000000, -0.0003964600000000 ] - [ -0.0009192400000000, 0.0000000000000000, 0.0007878100000000 ] - [ -0.0006318100000000, 0.0000000000000000, 0.0004241700000000 ] - [ 0.0009930700000000, 0.0001908200000000, -0.0001209300000000 ] - [ 0.0009930700000000, -0.0001908200000000, -0.0001209300000000 ] - [ -0.0002545700000000, 0.0029634300000000, -0.0026911700000000 ] - [ -0.0002545700000000, -0.0029634300000000, -0.0026911700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002341600000000, -0.0001906400000000, -0.0000932400000000 ] - [ 0.0000838200000000, 0.0011557600000000, -0.0007125900000000 ] - [ 0.0001975600000000, -0.0002830900000000, 0.0001691800000000 ] - [ 0.0013962000000000, 0.0004962400000000, 0.0002773300000000 ] - [ -0.0001796500000000, 0.0001089900000000, -0.0001752200000000 ] - [ -0.0002975300000000, -0.0000715400000000, 0.0000671000000000 ] - [ -0.0000384200000000, 0.0003662100000000, 0.0004189300000000 ] - [ -0.0001209200000000, -0.0003101100000000, 0.0000404800000000 ] - [ 0.0000159100000000, -0.0002402300000000, 0.0000028700000000 ] - [ 0.0000900300000000, 0.0002001800000000, -0.0004380800000000 ] - [ -0.0000190000000000, -0.0003405700000000, 0.0001616400000000 ] - [ -0.0002864100000000, 0.0006974300000000, 0.0004354600000000 ] - [ -0.0001139500000000, 0.0000409100000000, -0.0001404100000000 ] - [ 0.0000314100000000, -0.0000682900000000, 0.0000963400000000 ] - [ 0.0008265200000000, 0.0000064300000000, 0.0001008100000000 ] - [ 0.0000372000000000, -0.0004267500000000, 0.0010839800000000 ] - [ -0.0000724400000000, -0.0003182700000000, -0.0002105500000000 ] - [ 0.0000766000000000, 0.0007286400000000, -0.0000374700000000 ] - [ 0.0000394100000000, -0.0003372100000000, 0.0000432700000000 ] - [ -0.0000769300000000, 0.0003668400000000, -0.0000715600000000 ] - [ -0.0000650800000000, 0.0000538200000000, 0.0004236200000000 ] - [ -0.0003556900000000, -0.0002239200000000, 0.0000379000000000 ] - [ 0.0005864300000000, 0.0004987000000000, 0.0006443900000000 ] - [ 0.0011310900000000, -0.0005615000000000, -0.0003746500000000 ] - [ -0.0605605600000000, -0.0539543800000000, -0.0292561200000000 ] - [ 0.0001113300000000, 0.0000570600000000, 0.0002749800000000 ] - [ -0.0000756200000000, 0.0000149400000000, -0.0001300500000000 ] - [ 0.0000938500000000, -0.0001414900000000, -0.0002565600000000 ] - [ -0.0001539300000000, 0.0000275600000000, -0.0002603700000000 ] - [ -0.0001558500000000, 0.0001250200000000, -0.0001639600000000 ] - [ 0.0000694600000000, 0.0000061700000000, 0.0001166400000000 ] - [ -0.0001191500000000, -0.0002221800000000, 0.0001958900000000 ] - [ 0.0000761500000000, 0.0000293100000000, -0.0001341400000000 ] - [ 0.0013049300000000, 0.0006901700000000, 0.0002378000000000 ] - [ -0.0001020200000000, 0.0001842900000000, 0.0001706300000000 ] - [ -0.0001017800000000, 0.0001504900000000, 0.0002858500000000 ] - [ -0.0011471500000000, 0.0010841900000000, -0.0003513200000000 ] - [ -0.0022190000000000, -0.0015067600000000, -0.0008052100000000 ] - [ -0.0001168800000000, -0.0000371200000000, -0.0001274800000000 ] - [ 0.0000786900000000, 0.0001097300000000, -0.0002281000000000 ] - [ -0.0004716900000000, 0.0008006700000000, -0.0005868500000000 ] - [ 0.0013434100000000, 0.0015091100000000, 0.0010314700000000 ] - [ 0.0004067100000000, 0.0002497300000000, -0.0000635600000000 ] - [ 0.0002672900000000, 0.0000941400000000, 0.0000090500000000 ] - [ -0.0000896600000000, 0.0004042100000000, 0.0002743400000000 ] - [ -0.0003082800000000, -0.0001534600000000, 0.0000749100000000 ] - [ -0.0004755900000000, 0.0002923400000000, 0.0001060900000000 ] - [ -0.0004288400000000, 0.0003134900000000, 0.0000118400000000 ] - [ -0.0003224400000000, 0.0001436900000000, 0.0000079400000000 ] - [ -0.0003919700000000, 0.0002847600000000, -0.0000456000000000 ] - [ -0.0004366000000000, -0.0002545500000000, 0.0000407000000000 ] - [ -0.0003041300000000, -0.0001817500000000, -0.0000172700000000 ] - [ 0.0005209400000000, 0.0001595100000000, 0.0001112800000000 ] - [ 0.0052521600000000, 0.0117385500000000, 0.0060839800000000 ] - [ 0.0002875700000000, -0.0001301500000000, 0.0000216900000000 ] - [ 0.0004151100000000, -0.0002693700000000, -0.0001272700000000 ] - [ 0.0001698700000000, -0.0001294600000000, 0.0001219500000000 ] - [ 0.0006975100000000, 0.0013936100000000, 0.0006772700000000 ] - [ 0.0000936800000000, -0.0000175800000000, -0.0001276700000000 ] - [ 0.0001423100000000, 0.0000551900000000, 0.0000176700000000 ] - [ -0.0001167200000000, -0.0000390400000000, -0.0002143600000000 ] - [ 0.0001374500000000, 0.0000298500000000, -0.0004743500000000 ] - [ 0.0000705400000000, 0.0000029300000000, 0.0002610800000000 ] - [ -0.0000948400000000, -0.0000112700000000, 0.0001094900000000 ] - [ 0.0002092200000000, -0.0001870900000000, 0.0000595300000000 ] - [ -0.0018871400000000, -0.0015945300000000, -0.0006035000000000 ] - [ 0.0001072000000000, -0.0000303500000000, -0.0000881800000000 ] - [ 0.0002900400000000, 0.0000303500000000, 0.0000882300000000 ] - [ -0.0001787000000000, -0.0000282400000000, -0.0000768800000000 ] - [ -0.0000021500000000, -0.0000506600000000, -0.0002852100000000 ] - [ 0.0000481300000000, -0.0000606600000000, 0.0001616000000000 ] - [ -0.0001112800000000, -0.0000298600000000, 0.0000524400000000 ] - [ 0.0000658300000000, 0.0013351700000000, 0.0001416900000000 ] - [ 0.0525747800000000, 0.0369311600000000, 0.0197406800000000 ] - [ -0.0006923800000000, 0.0001462000000000, 0.0003518900000000 ] - [ -0.0005513100000000, -0.0003483300000000, 0.0003334300000000 ] - [ 0.0015983500000000, -0.0007201900000000, 0.0004510100000000 ] - [ 0.0007454400000000, 0.0002390700000000, 0.0003716000000000 ] - [ 0.0006572500000000, 0.0000891500000000, 0.0005554100000000 ] - [ 0.0006601100000000, 0.0000286300000000, 0.0001244500000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002267800000000, 0.0001893300000000, -0.0000680500000000 ] - [ 0.0003772500000000, -0.0011557300000000, 0.0005673900000000 ] - [ 0.0002568700000000, 0.0002873200000000, -0.0000059200000000 ] - [ -0.0010013900000000, -0.0004620400000000, -0.0000854100000000 ] - [ -0.0002712100000000, -0.0001109600000000, 0.0003392100000000 ] - [ -0.0001574500000000, 0.0000727500000000, 0.0000950500000000 ] - [ -0.0004304000000000, -0.0003752200000000, -0.0005924200000000 ] - [ -0.0003385000000000, 0.0003045500000000, -0.0002035500000000 ] - [ 0.0000213300000000, 0.0002388000000000, -0.0000588900000000 ] - [ -0.0000549200000000, -0.0002022300000000, 0.0003777800000000 ] - [ 0.0000534600000000, 0.0003432000000000, -0.0001044800000000 ] - [ 0.0003456000000000, -0.0007013600000000, -0.0003820300000000 ] - [ 0.0000747600000000, -0.0000386100000000, 0.0001977300000000 ] - [ -0.0000720400000000, 0.0000682700000000, -0.0000414600000000 ] - [ -0.0008000400000000, -0.0000532800000000, -0.0001771300000000 ] - [ -0.0000751100000000, 0.0004395000000000, -0.0011508200000000 ] - [ 0.0000002600000000, 0.0003194300000000, -0.0000692500000000 ] - [ -0.0001569400000000, -0.0007174800000000, -0.0002564100000000 ] - [ -0.0001105400000000, 0.0003380000000000, 0.0002378400000000 ] - [ 0.0000092600000000, -0.0003709100000000, 0.0003532900000000 ] - [ 0.0001455100000000, -0.0000539100000000, -0.0001490300000000 ] - [ 0.0004311100000000, 0.0002222200000000, 0.0002429400000000 ] - [ -0.0005431500000000, -0.0005048500000000, -0.0009075900000000 ] - [ -0.0010754900000000, 0.0005836200000000, 0.0001075400000000 ] - [ 0.0599042700000000, 0.0523276600000000, 0.0287547900000000 ] - [ -0.0001284000000000, 0.0000161800000000, 0.0000857400000000 ] - [ 0.0000565600000000, -0.0000865900000000, -0.0002299900000000 ] - [ -0.0001156200000000, 0.0000739500000000, -0.0001014100000000 ] - [ 0.0001756600000000, 0.0000460000000000, -0.0000994000000000 ] - [ 0.0001746900000000, -0.0000525800000000, -0.0001974700000000 ] - [ -0.0000499300000000, -0.0000773800000000, 0.0002430400000000 ] - [ 0.0001384800000000, 0.0001518900000000, 0.0001628200000000 ] - [ -0.0000568300000000, -0.0001019400000000, -0.0002265200000000 ] - [ -0.0013112900000000, -0.0007796700000000, -0.0006076200000000 ] - [ 0.0001214500000000, -0.0001132100000000, 0.0001889300000000 ] - [ 0.0001212600000000, -0.0000795500000000, 0.0000732900000000 ] - [ 0.0011298200000000, -0.0011463300000000, 0.0007108700000000 ] - [ 0.0021855800000000, 0.0014387800000000, 0.0011621300000000 ] - [ 0.0000974700000000, 0.0001073700000000, -0.0002320300000000 ] - [ -0.0000986500000000, -0.0000382500000000, -0.0001316600000000 ] - [ 0.0011483900000000, -0.0011723400000000, 0.0006057300000000 ] - [ -0.0006569800000000, -0.0018474100000000, -0.0009968200000000 ] - [ 0.0002705500000000, 0.0001166600000000, 0.0000465300000000 ] - [ 0.0004102200000000, 0.0002712200000000, -0.0000260000000000 ] - [ -0.0005963200000000, -0.0007865000000000, -0.0003004000000000 ] - [ -0.0003697400000000, -0.0002141200000000, -0.0000937600000000 ] - [ -0.0002009400000000, 0.0000719600000000, -0.0000904300000000 ] - [ -0.0002479400000000, 0.0000524700000000, 0.0000056300000000 ] - [ -0.0003569200000000, 0.0002261100000000, -0.0000274100000000 ] - [ -0.0002858800000000, 0.0000831600000000, 0.0000269200000000 ] - [ -0.0002391700000000, -0.0001100800000000, -0.0000248300000000 ] - [ -0.0003725200000000, -0.0001841200000000, 0.0000342200000000 ] - [ 0.0001586000000000, 0.0002093700000000, -0.0000921400000000 ] - [ -0.0045717600000000, -0.0113673500000000, -0.0060627500000000 ] - [ 0.0003904200000000, -0.0002367400000000, -0.0000394600000000 ] - [ 0.0002604200000000, -0.0000932300000000, 0.0001116600000000 ] - [ 0.0000322500000000, 0.0001282200000000, 0.0001261700000000 ] - [ -0.0004937800000000, -0.0013721900000000, -0.0004216700000000 ] - [ 0.0001091600000000, 0.0000177600000000, -0.0001195800000000 ] - [ 0.0000610000000000, -0.0000561000000000, -0.0002677000000000 ] - [ -0.0000871300000000, 0.0000404000000000, -0.0000277000000000 ] - [ -0.0003439900000000, -0.0000313100000000, 0.0002322100000000 ] - [ -0.0002697400000000, -0.0000040000000000, -0.0000098000000000 ] - [ -0.0001067200000000, 0.0000117700000000, 0.0001384500000000 ] - [ 0.0000250400000000, 0.0001870700000000, 0.0000922500000000 ] - [ 0.0021010700000000, 0.0015830800000000, 0.0007544900000000 ] - [ 0.0001269500000000, 0.0000303400000000, -0.0000642300000000 ] - [ -0.0000575000000000, -0.0000302100000000, -0.0002445700000000 ] - [ -0.0000535100000000, 0.0000293900000000, -0.0000729100000000 ] - [ -0.0002325300000000, 0.0000511200000000, 0.0001353100000000 ] - [ -0.0002798900000000, 0.0000625500000000, -0.0000012800000000 ] - [ -0.0001226300000000, 0.0000297800000000, 0.0001007400000000 ] - [ -0.0014522200000000, -0.0013188400000000, -0.0007681500000000 ] - [ -0.0532044000000000, -0.0353062000000000, -0.0195387900000000 ] - [ -0.0006943800000000, -0.0001481300000000, 0.0002673300000000 ] - [ -0.0008478200000000, 0.0003497500000000, 0.0002940400000000 ] - [ -0.0002422200000000, 0.0007365900000000, 0.0001655800000000 ] - [ 0.0006382500000000, -0.0002443600000000, 0.0002500400000000 ] - [ 0.0007279500000000, -0.0000818500000000, -0.0011734600000000 ] - [ 0.0007268100000000, -0.0000304700000000, -0.0007453300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002908900000000, -0.0001133000000000, -0.0000341700000000 ] - [ 0.0002985800000000, 0.0010745100000000, -0.0013004500000000 ] - [ 0.0000992500000000, -0.0002262200000000, 0.0001655400000000 ] - [ -0.0005292800000000, 0.0017419700000000, 0.0014587100000000 ] - [ -0.0001225100000000, 0.0001471600000000, -0.0001280000000000 ] - [ -0.0002392500000000, -0.0001255300000000, 0.0000462600000000 ] - [ 0.0006388400000000, 0.0002240900000000, 0.0009898000000000 ] - [ -0.0002688000000000, 0.0002265700000000, -0.0002304900000000 ] - [ -0.0000229200000000, -0.0001955900000000, 0.0000306300000000 ] - [ 0.0000781500000000, 0.0002099500000000, -0.0002806500000000 ] - [ 0.0000451500000000, -0.0002230000000000, 0.0001358000000000 ] - [ -0.0008306900000000, 0.0007333900000000, 0.0008151100000000 ] - [ -0.0001606300000000, 0.0000778500000000, -0.0000987700000000 ] - [ -0.0000368400000000, -0.0001034500000000, 0.0000939100000000 ] - [ 0.0008408100000000, 0.0006779800000000, 0.0005510800000000 ] - [ 0.0003667100000000, -0.0006684100000000, 0.0009488200000000 ] - [ -0.0000515000000000, -0.0002881200000000, -0.0002413900000000 ] - [ 0.0005397800000000, 0.0005151400000000, -0.0001574500000000 ] - [ 0.0000276000000000, -0.0002683600000000, 0.0000526600000000 ] - [ -0.0001764100000000, 0.0002828200000000, -0.0001449700000000 ] - [ -0.0001585700000000, 0.0001475900000000, 0.0003485900000000 ] - [ -0.0004968900000000, -0.0003754300000000, 0.0000390700000000 ] - [ 0.0008263000000000, 0.0006215400000000, 0.0002080600000000 ] - [ 0.0012470100000000, -0.0007398900000000, -0.0001889900000000 ] - [ -0.0541761100000000, -0.0789371700000000, -0.0357799600000000 ] - [ 0.0000093700000000, 0.0000196100000000, 0.0002125000000000 ] - [ -0.0000591800000000, -0.0000097500000000, -0.0001467100000000 ] - [ 0.0000979900000000, -0.0001799700000000, -0.0003147500000000 ] - [ -0.0000794300000000, -0.0000477800000000, -0.0001914400000000 ] - [ 0.0000209000000000, -0.0000501400000000, -0.0000769800000000 ] - [ 0.0000497200000000, -0.0000218800000000, 0.0001092700000000 ] - [ -0.0001771700000000, -0.0002727300000000, 0.0002209400000000 ] - [ 0.0000741900000000, 0.0000520600000000, -0.0001276500000000 ] - [ 0.0007475800000000, 0.0004948100000000, 0.0001267100000000 ] - [ -0.0001068200000000, 0.0002139300000000, 0.0001565300000000 ] - [ -0.0001392500000000, 0.0002133700000000, 0.0003189100000000 ] - [ -0.0011175200000000, 0.0027866500000000, -0.0003933100000000 ] - [ 0.0014801600000000, 0.0010919400000000, 0.0010852600000000 ] - [ -0.0000812600000000, 0.0000076700000000, -0.0001659800000000 ] - [ 0.0000650400000000, 0.0001066100000000, -0.0002234800000000 ] - [ -0.0007241300000000, 0.0007816300000000, -0.0007634500000000 ] - [ -0.0010706900000000, -0.0028527900000000, -0.0009391600000000 ] - [ 0.0004014400000000, 0.0002379500000000, -0.0000569500000000 ] - [ 0.0003024400000000, 0.0002042700000000, -0.0000574700000000 ] - [ -0.0001957600000000, 0.0002915600000000, 0.0001918400000000 ] - [ -0.0003360500000000, -0.0001398500000000, 0.0000939700000000 ] - [ -0.0005113500000000, 0.0003245100000000, 0.0001099700000000 ] - [ -0.0004394700000000, 0.0003323000000000, 0.0000107300000000 ] - [ -0.0002556700000000, 0.0000363300000000, 0.0000794100000000 ] - [ -0.0003565400000000, 0.0001669900000000, 0.0000134100000000 ] - [ -0.0004453700000000, -0.0003042800000000, 0.0000230500000000 ] - [ -0.0003337000000000, -0.0002071900000000, 0.0000075400000000 ] - [ 0.0003837300000000, -0.0003052900000000, -0.0000351900000000 ] - [ 0.0115117700000000, 0.0087172700000000, 0.0070203900000000 ] - [ 0.0003074900000000, -0.0001390700000000, 0.0000137700000000 ] - [ 0.0004727400000000, -0.0003703400000000, -0.0001662200000000 ] - [ 0.0001546200000000, -0.0000896300000000, 0.0001595700000000 ] - [ 0.0001830300000000, -0.0007931800000000, -0.0001508900000000 ] - [ 0.0000889300000000, -0.0000142100000000, -0.0001367900000000 ] - [ 0.0002133600000000, 0.0000758800000000, 0.0002157400000000 ] - [ -0.0000720400000000, -0.0000039200000000, -0.0003281700000000 ] - [ 0.0002461300000000, 0.0000592700000000, -0.0006344400000000 ] - [ 0.0001161300000000, -0.0000002700000000, 0.0002690800000000 ] - [ -0.0000730800000000, -0.0000243600000000, 0.0001080200000000 ] - [ 0.0002317800000000, -0.0001423800000000, 0.0000892600000000 ] - [ 0.0001334300000000, -0.0006732800000000, 0.0002944400000000 ] - [ 0.0001104600000000, -0.0000232600000000, -0.0000863100000000 ] - [ 0.0003607300000000, 0.0000375200000000, 0.0003329100000000 ] - [ -0.0001189300000000, 0.0000041100000000, -0.0001670900000000 ] - [ 0.0000163100000000, -0.0000811000000000, -0.0003826700000000 ] - [ 0.0000059200000000, 0.0000255300000000, 0.0004118000000000 ] - [ -0.0001028200000000, -0.0000110200000000, 0.0000658600000000 ] - [ 0.0005376300000000, 0.0018381000000000, 0.0005178900000000 ] - [ 0.0374777900000000, 0.0646472700000000, 0.0236226500000000 ] - [ -0.0007034200000000, 0.0001099200000000, 0.0003501600000000 ] - [ -0.0000885900000000, -0.0005111800000000, 0.0002916700000000 ] - [ 0.0016309000000000, -0.0008195100000000, 0.0002844700000000 ] - [ 0.0009842000000000, 0.0006049700000000, 0.0003036600000000 ] - [ 0.0004752800000000, 0.0001529400000000, 0.0008682700000000 ] - [ 0.0006683400000000, 0.0000373100000000, 0.0002666900000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001589000000000, 0.0001125900000000, -0.0001386300000000 ] - [ 0.0001698700000000, -0.0010792100000000, 0.0011465000000000 ] - [ 0.0003591600000000, 0.0002278500000000, -0.0000003000000000 ] - [ 0.0009380100000000, -0.0017387100000000, -0.0012564400000000 ] - [ -0.0003319600000000, -0.0001462400000000, 0.0002902800000000 ] - [ -0.0002155200000000, 0.0001262700000000, 0.0001171600000000 ] - [ -0.0011303600000000, -0.0002565800000000, -0.0012091700000000 ] - [ -0.0001918300000000, -0.0002112900000000, 0.0000610900000000 ] - [ 0.0000609700000000, 0.0001969400000000, -0.0000879300000000 ] - [ -0.0000382100000000, -0.0002145800000000, 0.0002198100000000 ] - [ -0.0000110100000000, 0.0002252000000000, -0.0000690700000000 ] - [ 0.0008730900000000, -0.0007355000000000, -0.0007517200000000 ] - [ 0.0001265700000000, -0.0000777400000000, 0.0001542600000000 ] - [ -0.0000045300000000, 0.0001053900000000, -0.0000385000000000 ] - [ -0.0008902200000000, -0.0006927900000000, -0.0006007200000000 ] - [ -0.0003982800000000, 0.0006777800000000, -0.0010064700000000 ] - [ -0.0000218200000000, 0.0002929600000000, -0.0000352700000000 ] - [ -0.0005972700000000, -0.0005164000000000, -0.0001410900000000 ] - [ -0.0000967600000000, 0.0002680000000000, 0.0002256900000000 ] - [ 0.0001041700000000, -0.0002854200000000, 0.0004214000000000 ] - [ 0.0002333200000000, -0.0001500500000000, -0.0000717500000000 ] - [ 0.0005647600000000, 0.0003741100000000, 0.0002419500000000 ] - [ -0.0007500400000000, -0.0006393500000000, -0.0004903200000000 ] - [ -0.0011735300000000, 0.0007520500000000, -0.0000826000000000 ] - [ 0.0521147900000000, 0.0776066700000000, 0.0349417100000000 ] - [ -0.0000324900000000, 0.0000464900000000, 0.0001446300000000 ] - [ 0.0000399600000000, -0.0000617400000000, -0.0002132600000000 ] - [ -0.0001177700000000, 0.0001084800000000, -0.0000442500000000 ] - [ 0.0000992700000000, 0.0001187200000000, -0.0001682900000000 ] - [ 0.0000036400000000, 0.0001173000000000, -0.0002795600000000 ] - [ -0.0000324600000000, -0.0000517900000000, 0.0002511100000000 ] - [ 0.0001965400000000, 0.0002014500000000, 0.0001386800000000 ] - [ -0.0000566900000000, -0.0001246000000000, -0.0002330900000000 ] - [ -0.0007200200000000, -0.0005607600000000, -0.0004827300000000 ] - [ 0.0001235400000000, -0.0001404500000000, 0.0002038800000000 ] - [ 0.0001588500000000, -0.0001421000000000, 0.0000402300000000 ] - [ 0.0011119700000000, -0.0028975100000000, 0.0007593700000000 ] - [ -0.0014678200000000, -0.0011474900000000, -0.0007071500000000 ] - [ 0.0000630800000000, 0.0000654100000000, -0.0001946000000000 ] - [ -0.0000852500000000, -0.0000359400000000, -0.0001360200000000 ] - [ 0.0014183700000000, -0.0011638900000000, 0.0007931900000000 ] - [ 0.0017451100000000, 0.0024545900000000, 0.0009553500000000 ] - [ 0.0002755600000000, 0.0001281500000000, 0.0000394100000000 ] - [ 0.0003768900000000, 0.0001638400000000, 0.0000376500000000 ] - [ -0.0004794800000000, -0.0006563200000000, -0.0002076300000000 ] - [ -0.0003426200000000, -0.0002276500000000, -0.0001125000000000 ] - [ -0.0001679400000000, 0.0000444000000000, -0.0000898600000000 ] - [ -0.0002374500000000, 0.0000341500000000, 0.0000066600000000 ] - [ -0.0004221300000000, 0.0003305000000000, -0.0000974000000000 ] - [ -0.0003192700000000, 0.0001961500000000, -0.0000293500000000 ] - [ -0.0002307300000000, -0.0000615200000000, -0.0000053800000000 ] - [ -0.0003460400000000, -0.0001618900000000, 0.0000118700000000 ] - [ 0.0002903100000000, 0.0006743300000000, 0.0000526600000000 ] - [ -0.0107743200000000, -0.0082914800000000, -0.0069669400000000 ] - [ 0.0003703800000000, -0.0002280400000000, -0.0000321100000000 ] - [ 0.0002050100000000, 0.0000038700000000, 0.0001482400000000 ] - [ 0.0000482500000000, 0.0000919300000000, 0.0000856900000000 ] - [ 0.0000174500000000, 0.0007722500000000, 0.0003888000000000 ] - [ 0.0001141800000000, 0.0000143100000000, -0.0001095900000000 ] - [ -0.0000098700000000, -0.0000761900000000, -0.0004615500000000 ] - [ -0.0001303100000000, 0.0000038100000000, 0.0000802100000000 ] - [ -0.0004499900000000, -0.0000600100000000, 0.0003864300000000 ] - [ -0.0003199800000000, 0.0000001300000000, -0.0000215000000000 ] - [ -0.0001288100000000, 0.0000247300000000, 0.0001393300000000 ] - [ 0.0000011300000000, 0.0001456700000000, 0.0000633900000000 ] - [ 0.0000915200000000, 0.0006479300000000, -0.0001423100000000 ] - [ 0.0001236300000000, 0.0000232000000000, -0.0000657500000000 ] - [ -0.0001283000000000, -0.0000377800000000, -0.0004853900000000 ] - [ -0.0001155300000000, -0.0000049500000000, 0.0000137400000000 ] - [ -0.0002504500000000, 0.0000816700000000, 0.0002291100000000 ] - [ -0.0002410700000000, -0.0000263700000000, -0.0002623200000000 ] - [ -0.0001305800000000, 0.0000115300000000, 0.0000872400000000 ] - [ -0.0019391200000000, -0.0018975600000000, -0.0011494500000000 ] - [ -0.0368700500000000, -0.0630920700000000, -0.0230723700000000 ] - [ -0.0006826600000000, -0.0001114400000000, 0.0002713600000000 ] - [ -0.0012969700000000, 0.0005093000000000, 0.0003263100000000 ] - [ -0.0002447200000000, 0.0008205800000000, 0.0003291200000000 ] - [ 0.0004076300000000, -0.0006044200000000, 0.0003152700000000 ] - [ 0.0009177600000000, -0.0001525600000000, -0.0014864200000000 ] - [ 0.0007186200000000, -0.0000403000000000, -0.0008820300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002505100000000, -0.0001068700000000, -0.0001091900000000 ] - [ 0.0003462200000000, 0.0004580500000000, -0.0004883000000000 ] - [ 0.0001375400000000, -0.0001704400000000, 0.0000791700000000 ] - [ -0.0004788100000000, 0.0014050500000000, 0.0004695700000000 ] - [ -0.0001285900000000, 0.0000596400000000, 0.0000128200000000 ] - [ -0.0002382900000000, -0.0000292700000000, 0.0001883600000000 ] - [ 0.0014272800000000, 0.0020394100000000, 0.0018191600000000 ] - [ -0.0001606200000000, -0.0002872200000000, -0.0000068800000000 ] - [ -0.0000019700000000, -0.0001653100000000, -0.0000270000000000 ] - [ 0.0000155400000000, 0.0003406700000000, 0.0002663100000000 ] - [ 0.0000393700000000, -0.0002014600000000, 0.0000590300000000 ] - [ -0.0006375100000000, 0.0005698500000000, 0.0002244300000000 ] - [ -0.0001257200000000, -0.0000004000000000, -0.0000260500000000 ] - [ -0.0000065500000000, -0.0000219000000000, 0.0001445900000000 ] - [ 0.0005249300000000, 0.0005462900000000, 0.0000395700000000 ] - [ 0.0002246900000000, -0.0005007000000000, 0.0006713500000000 ] - [ -0.0000190300000000, -0.0002261400000000, -0.0001536000000000 ] - [ 0.0004722500000000, 0.0005268400000000, 0.0000326300000000 ] - [ -0.0000191300000000, -0.0002054100000000, 0.0001381200000000 ] - [ -0.0001029200000000, 0.0002141700000000, 0.0000993100000000 ] - [ -0.0000283300000000, 0.0000143700000000, 0.0002123800000000 ] - [ -0.0002112500000000, -0.0001106300000000, -0.0000481400000000 ] - [ 0.0007300500000000, -0.0004353300000000, 0.0007597000000000 ] - [ 0.0005812500000000, -0.0001609300000000, -0.0004867700000000 ] - [ -0.0290949600000000, -0.0353918700000000, -0.0324856200000000 ] - [ 0.0000851200000000, 0.0000691300000000, 0.0002439700000000 ] - [ -0.0000591000000000, -0.0000015000000000, -0.0001490100000000 ] - [ 0.0000683300000000, -0.0001712100000000, -0.0002721400000000 ] - [ 0.0000277700000000, -0.0000659600000000, -0.0001340600000000 ] - [ -0.0000702300000000, 0.0000466200000000, -0.0001340800000000 ] - [ 0.0000733200000000, 0.0000360400000000, 0.0001495600000000 ] - [ -0.0000052100000000, -0.0000743400000000, 0.0002028500000000 ] - [ 0.0000559300000000, 0.0000167700000000, -0.0001256700000000 ] - [ 0.0004301700000000, 0.0002670800000000, -0.0000669200000000 ] - [ -0.0000942900000000, 0.0001717700000000, 0.0002087300000000 ] - [ 0.0000204200000000, 0.0000106300000000, 0.0002083100000000 ] - [ -0.0005358400000000, 0.0005404400000000, -0.0002762300000000 ] - [ -0.0009924100000000, -0.0009317300000000, -0.0011701900000000 ] - [ -0.0000605700000000, 0.0000221700000000, -0.0001786700000000 ] - [ 0.0000379500000000, 0.0000778000000000, -0.0002113900000000 ] - [ -0.0001171200000000, 0.0003581200000000, -0.0003000700000000 ] - [ 0.0013348200000000, 0.0008649300000000, -0.0000824100000000 ] - [ 0.0003857600000000, 0.0002309100000000, -0.0000430500000000 ] - [ 0.0003105400000000, 0.0001854200000000, 0.0000123900000000 ] - [ -0.0002785700000000, 0.0000489400000000, 0.0001230600000000 ] - [ -0.0003795300000000, -0.0002063300000000, 0.0000350700000000 ] - [ -0.0004616300000000, 0.0003355100000000, 0.0002072100000000 ] - [ -0.0003423000000000, 0.0001882200000000, 0.0000164500000000 ] - [ -0.0002134300000000, 0.0000218900000000, 0.0000529400000000 ] - [ -0.0003835100000000, 0.0002372800000000, -0.0000309500000000 ] - [ -0.0003435200000000, -0.0002100300000000, -0.0000010500000000 ] - [ -0.0002674300000000, -0.0001365500000000, -0.0000203500000000 ] - [ 0.0004764300000000, 0.0002109300000000, 0.0000937200000000 ] - [ 0.0058890700000000, 0.0068546700000000, -0.0013295100000000 ] - [ 0.0003038900000000, -0.0001468500000000, 0.0000112500000000 ] - [ 0.0004468000000000, -0.0003164100000000, -0.0001041200000000 ] - [ 0.0001150900000000, -0.0001042500000000, 0.0001685700000000 ] - [ -0.0016615900000000, -0.0023465600000000, -0.0020708000000000 ] - [ 0.0001097800000000, -0.0000109500000000, -0.0001149300000000 ] - [ 0.0001240000000000, 0.0000425900000000, 0.0000170500000000 ] - [ -0.0001033700000000, -0.0000058000000000, -0.0002113700000000 ] - [ 0.0001665300000000, 0.0000476900000000, -0.0004659200000000 ] - [ -0.0000652700000000, 0.0000298500000000, 0.0000839600000000 ] - [ -0.0001511600000000, -0.0000115000000000, 0.0000417100000000 ] - [ 0.0001383000000000, -0.0000856200000000, 0.0001101500000000 ] - [ 0.0023532600000000, 0.0029550400000000, 0.0008556200000000 ] - [ 0.0001259100000000, -0.0000157600000000, -0.0000564700000000 ] - [ 0.0002737400000000, 0.0000276300000000, 0.0001584100000000 ] - [ -0.0001154200000000, 0.0000061100000000, -0.0001269400000000 ] - [ -0.0000053700000000, -0.0000752300000000, -0.0003459000000000 ] - [ -0.0001862300000000, 0.0000294400000000, 0.0002582400000000 ] - [ -0.0002017000000000, -0.0000206900000000, -0.0000476100000000 ] - [ -0.0002634900000000, 0.0008213400000000, -0.0001547300000000 ] - [ 0.0182681000000000, 0.0217557000000000, 0.0325158100000000 ] - [ -0.0006958600000000, 0.0000896500000000, 0.0003154900000000 ] - [ -0.0002889200000000, -0.0001656900000000, 0.0001627200000000 ] - [ 0.0012043900000000, -0.0003008800000000, 0.0001864800000000 ] - [ 0.0008357200000000, 0.0003470100000000, 0.0003961800000000 ] - [ 0.0004801900000000, 0.0001141100000000, 0.0003972400000000 ] - [ 0.0007058200000000, 0.0001819600000000, -0.0003935400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001909000000000, 0.0001094700000000, -0.0000585300000000 ] - [ 0.0001112400000000, -0.0004706900000000, 0.0003472900000000 ] - [ 0.0003159100000000, 0.0001739300000000, 0.0000821600000000 ] - [ 0.0008989300000000, -0.0013955100000000, -0.0003293600000000 ] - [ -0.0003299800000000, -0.0000621700000000, 0.0001525300000000 ] - [ -0.0002212200000000, 0.0000322000000000, -0.0000183100000000 ] - [ -0.0019349000000000, -0.0021020200000000, -0.0020215900000000 ] - [ -0.0002956500000000, 0.0002845900000000, -0.0001533400000000 ] - [ 0.0000434100000000, 0.0001672000000000, -0.0000272600000000 ] - [ 0.0000198500000000, -0.0003433500000000, -0.0003052500000000 ] - [ -0.0000180500000000, 0.0002043400000000, 0.0000036300000000 ] - [ 0.0006867000000000, -0.0005755500000000, -0.0001702200000000 ] - [ 0.0000974800000000, 0.0000006000000000, 0.0000871500000000 ] - [ -0.0000430300000000, 0.0000242100000000, -0.0000868200000000 ] - [ -0.0005815000000000, -0.0005549500000000, -0.0001149000000000 ] - [ -0.0002563400000000, 0.0005203900000000, -0.0007460700000000 ] - [ -0.0000514200000000, 0.0002343400000000, -0.0001244300000000 ] - [ -0.0005617100000000, -0.0005505700000000, -0.0002989700000000 ] - [ -0.0000477500000000, 0.0002066200000000, 0.0001407400000000 ] - [ 0.0000370000000000, -0.0002189800000000, 0.0001823200000000 ] - [ 0.0001024600000000, -0.0000179500000000, 0.0000596500000000 ] - [ 0.0002869100000000, 0.0001125300000000, 0.0003270700000000 ] - [ -0.0006382000000000, 0.0003824300000000, -0.0009864900000000 ] - [ -0.0005254800000000, 0.0001805300000000, 0.0002130000000000 ] - [ 0.0289064500000000, 0.0353133800000000, 0.0331965400000000 ] - [ -0.0001047900000000, 0.0000017000000000, 0.0001141300000000 ] - [ 0.0000402500000000, -0.0000690200000000, -0.0002107700000000 ] - [ -0.0000868400000000, 0.0000989500000000, -0.0000866000000000 ] - [ -0.0000058200000000, 0.0001370500000000, -0.0002254900000000 ] - [ 0.0000912900000000, 0.0000243900000000, -0.0002255500000000 ] - [ -0.0000523900000000, -0.0001064100000000, 0.0002099200000000 ] - [ 0.0000282100000000, 0.0000077800000000, 0.0001563600000000 ] - [ -0.0000364300000000, -0.0000891300000000, -0.0002353300000000 ] - [ -0.0004147400000000, -0.0003433500000000, -0.0002945200000000 ] - [ 0.0001188800000000, -0.0001061900000000, 0.0001496100000000 ] - [ 0.0000026300000000, 0.0000579000000000, 0.0001491200000000 ] - [ 0.0005255900000000, -0.0006125700000000, 0.0006400700000000 ] - [ 0.0009740900000000, 0.0008598200000000, 0.0015259100000000 ] - [ 0.0000439100000000, 0.0000510300000000, -0.0001818500000000 ] - [ -0.0000589900000000, -0.0000087200000000, -0.0001472000000000 ] - [ 0.0008042700000000, -0.0007366900000000, 0.0003228500000000 ] - [ -0.0006489500000000, -0.0012230500000000, 0.0000913000000000 ] - [ 0.0002931400000000, 0.0001365400000000, 0.0000251900000000 ] - [ 0.0003698400000000, 0.0001827400000000, -0.0000310200000000 ] - [ -0.0004017900000000, -0.0004237500000000, -0.0001458900000000 ] - [ -0.0002980000000000, -0.0001614000000000, -0.0000542200000000 ] - [ -0.0002092300000000, 0.0000235700000000, -0.0001989000000000 ] - [ -0.0003338600000000, 0.0001771900000000, 0.0000013800000000 ] - [ -0.0004663800000000, 0.0003484500000000, -0.0000725800000000 ] - [ -0.0002929600000000, 0.0001287500000000, 0.0000125600000000 ] - [ -0.0003313100000000, -0.0001536100000000, 0.0000201100000000 ] - [ -0.0004101900000000, -0.0002305800000000, 0.0000385100000000 ] - [ 0.0002025400000000, 0.0001594600000000, -0.0000754900000000 ] - [ -0.0052691100000000, -0.0065590000000000, 0.0013081600000000 ] - [ 0.0003765300000000, -0.0002221000000000, -0.0000303500000000 ] - [ 0.0002339700000000, -0.0000513300000000, 0.0000853900000000 ] - [ 0.0000879300000000, 0.0001050800000000, 0.0000777200000000 ] - [ 0.0018813400000000, 0.0023624700000000, 0.0023261200000000 ] - [ 0.0000948300000000, 0.0000112800000000, -0.0001308500000000 ] - [ 0.0000784300000000, -0.0000433600000000, -0.0002674600000000 ] - [ -0.0001005200000000, 0.0000064500000000, -0.0000313100000000 ] - [ -0.0003721400000000, -0.0000492500000000, 0.0002223300000000 ] - [ -0.0001439800000000, -0.0000297400000000, 0.0001541100000000 ] - [ -0.0000515600000000, 0.0000120700000000, 0.0002030500000000 ] - [ 0.0000954200000000, 0.0000867300000000, 0.0000432800000000 ] - [ -0.0020789600000000, -0.0029026500000000, -0.0006936100000000 ] - [ 0.0001078200000000, 0.0000159300000000, -0.0000983200000000 ] - [ -0.0000420400000000, -0.0000276000000000, -0.0003151200000000 ] - [ -0.0001162300000000, -0.0000057500000000, -0.0000264100000000 ] - [ -0.0002287700000000, 0.0000756500000000, 0.0001946200000000 ] - [ -0.0000508100000000, -0.0000329500000000, -0.0001225200000000 ] - [ -0.0000314600000000, 0.0000208100000000, 0.0002013700000000 ] - [ -0.0011325400000000, -0.0008286500000000, -0.0004644800000000 ] - [ -0.0193973800000000, -0.0214614100000000, -0.0333844400000000 ] - [ -0.0006879900000000, -0.0000926700000000, 0.0003023600000000 ] - [ -0.0010993300000000, 0.0001721200000000, 0.0004533300000000 ] - [ 0.0001678700000000, 0.0003087700000000, 0.0004370400000000 ] - [ 0.0005498700000000, -0.0003497500000000, 0.0002250600000000 ] - [ 0.0009148100000000, -0.0001229400000000, -0.0010566800000000 ] - [ 0.0006800300000000, -0.0001840700000000, -0.0002345500000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005503900000000, -0.0005023900000000, 0.0007063400000000 ] - [ 0.0002625400000000, 0.0002042200000000, -0.0000722400000000 ] - [ -0.0001613600000000, -0.0007627400000000, 0.0005395300000000 ] - [ 0.0001556900000000, 0.0001609800000000, 0.0001515000000000 ] - [ -0.0001118900000000, -0.0000464700000000, -0.0000827300000000 ] - [ -0.0002373500000000, 0.0000737600000000, 0.0000226200000000 ] - [ -0.0011867100000000, 0.0010052800000000, -0.0011959100000000 ] - [ -0.0002420900000000, -0.0000410800000000, -0.0001313000000000 ] - [ 0.0000799200000000, -0.0003289900000000, -0.0001588200000000 ] - [ -0.0000021200000000, 0.0002181600000000, -0.0000036900000000 ] - [ 0.0004053500000000, -0.0007790500000000, 0.0004671200000000 ] - [ 0.0000087300000000, 0.0002412900000000, 0.0000769100000000 ] - [ -0.0001337000000000, -0.0000495700000000, -0.0000817900000000 ] - [ -0.0000377700000000, 0.0000726000000000, 0.0001246400000000 ] - [ 0.0009108500000000, 0.0004236300000000, -0.0001143700000000 ] - [ 0.0002802500000000, -0.0002636400000000, 0.0008135400000000 ] - [ 0.0001210900000000, -0.0004970200000000, -0.0007245700000000 ] - [ -0.0000524900000000, 0.0002482700000000, -0.0001941500000000 ] - [ -0.0000361200000000, -0.0002520200000000, -0.0000306700000000 ] - [ -0.0000079500000000, 0.0002236000000000, 0.0000771400000000 ] - [ 0.0000842000000000, -0.0000659900000000, 0.0003128100000000 ] - [ -0.0005274900000000, 0.0003030400000000, 0.0000952400000000 ] - [ 0.0002068900000000, 0.0002382200000000, 0.0006232300000000 ] - [ 0.0045015000000000, 0.0030362400000000, -0.0016051800000000 ] - [ -0.0008201300000000, -0.0010371800000000, -0.0002813700000000 ] - [ 0.0009862900000000, -0.0013598300000000, 0.0011631200000000 ] - [ -0.0000825900000000, 0.0000013400000000, -0.0001508700000000 ] - [ 0.0000580000000000, -0.0000995100000000, -0.0002262100000000 ] - [ 0.0002659700000000, -0.0001067900000000, -0.0001176400000000 ] - [ 0.0000415200000000, 0.0000317400000000, -0.0002203600000000 ] - [ -0.0001261300000000, -0.0002060200000000, 0.0003042500000000 ] - [ -0.0000809900000000, -0.0001375700000000, 0.0001839100000000 ] - [ 0.0000278400000000, 0.0000482200000000, -0.0000519000000000 ] - [ -0.0000424900000000, -0.0000534300000000, -0.0002246000000000 ] - [ -0.0000894800000000, 0.0001437000000000, 0.0001860100000000 ] - [ 0.0000442700000000, 0.0000296800000000, 0.0001084100000000 ] - [ 0.0048946200000000, -0.0111693500000000, 0.0057544500000000 ] - [ 0.0001691500000000, -0.0000811000000000, 0.0003154600000000 ] - [ -0.0000615800000000, 0.0000051200000000, -0.0001436000000000 ] - [ 0.0000671000000000, 0.0001701500000000, -0.0002861100000000 ] - [ -0.0656808300000000, 0.0478745500000000, -0.0261446700000000 ] - [ 0.0004284900000000, -0.0001782800000000, 0.0000347900000000 ] - [ 0.0005287300000000, 0.0003288000000000, -0.0001274100000000 ] - [ 0.0003088000000000, 0.0001392900000000, 0.0000149400000000 ] - [ -0.0003363300000000, -0.0001647900000000, -0.0000372600000000 ] - [ -0.0003366900000000, -0.0001671100000000, 0.0000094500000000 ] - [ -0.0003704300000000, 0.0002136500000000, -0.0000013500000000 ] - [ -0.0003415600000000, 0.0002173800000000, 0.0000071100000000 ] - [ -0.0002952200000000, 0.0000369000000000, 0.0000450500000000 ] - [ -0.0005268500000000, 0.0002937700000000, 0.0001044600000000 ] - [ -0.0004453400000000, -0.0002648000000000, 0.0000676300000000 ] - [ -0.0004449500000000, -0.0003466300000000, 0.0000117700000000 ] - [ -0.0016730400000000, 0.0019990500000000, -0.0007759600000000 ] - [ -0.0004856500000000, -0.0006995200000000, -0.0005652800000000 ] - [ 0.0002692300000000, -0.0001854800000000, -0.0000170200000000 ] - [ 0.0004043900000000, -0.0002394400000000, -0.0000583400000000 ] - [ -0.0018052700000000, 0.0015529700000000, -0.0009240500000000 ] - [ 0.0001423900000000, 0.0001121700000000, 0.0001602900000000 ] - [ 0.0001890000000000, -0.0000761600000000, 0.0001795800000000 ] - [ 0.0000917300000000, 0.0000126600000000, -0.0001319500000000 ] - [ -0.0001784300000000, -0.0000024500000000, -0.0000402000000000 ] - [ 0.0007915600000000, -0.0005219500000000, -0.0011669800000000 ] - [ 0.0000467000000000, 0.0000166800000000, 0.0002389600000000 ] - [ -0.0000588400000000, -0.0000216700000000, 0.0001515300000000 ] - [ 0.0008342800000000, -0.0014442000000000, 0.0006044900000000 ] - [ 0.0001726500000000, 0.0001560000000000, 0.0001028200000000 ] - [ 0.0010138400000000, 0.0001949100000000, 0.0005194100000000 ] - [ 0.0000985700000000, 0.0000336500000000, -0.0000975800000000 ] - [ -0.0001594100000000, 0.0000255100000000, -0.0000052600000000 ] - [ 0.0000797900000000, 0.0001098900000000, -0.0005250600000000 ] - [ 0.0000308800000000, 0.0000131000000000, 0.0003167700000000 ] - [ -0.0000909200000000, 0.0000100900000000, 0.0001111300000000 ] - [ 0.0550397500000000, -0.0366517500000000, 0.0201788900000000 ] - [ 0.0001278400000000, -0.0011846200000000, -0.0000186800000000 ] - [ -0.0000354100000000, 0.0007644400000000, 0.0002082500000000 ] - [ -0.0006920500000000, -0.0001337900000000, 0.0003274600000000 ] - [ 0.0008639300000000, 0.0002038800000000, 0.0002844800000000 ] - [ 0.0011708700000000, -0.0009275900000000, 0.0003959600000000 ] - [ 0.0005874300000000, -0.0002389500000000, 0.0002593800000000 ] - [ 0.0006546100000000, 0.0001003400000000, 0.0003742900000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000771900000000, 0.0004969500000000, -0.0008750000000000 ] - [ 0.0001974700000000, -0.0002038300000000, -0.0000874800000000 ] - [ 0.0005943300000000, 0.0007622900000000, -0.0003770600000000 ] - [ 0.0002874700000000, -0.0001600100000000, 0.0000110200000000 ] - [ -0.0003447600000000, 0.0000455800000000, 0.0002455700000000 ] - [ -0.0002112300000000, -0.0000718000000000, 0.0001347400000000 ] - [ 0.0007286200000000, -0.0009992600000000, 0.0010253100000000 ] - [ -0.0002223400000000, 0.0000370700000000, -0.0000370200000000 ] - [ -0.0000483100000000, 0.0003303900000000, 0.0001152900000000 ] - [ 0.0000439500000000, -0.0002190300000000, -0.0000561300000000 ] - [ -0.0003587200000000, 0.0007736300000000, -0.0003865500000000 ] - [ 0.0000337400000000, -0.0002390400000000, -0.0000126600000000 ] - [ 0.0001141700000000, 0.0000485700000000, 0.0001347200000000 ] - [ -0.0000173600000000, -0.0000701800000000, -0.0000634000000000 ] - [ -0.0009462400000000, -0.0004201900000000, 0.0000547900000000 ] - [ -0.0002819700000000, 0.0002806400000000, -0.0008527800000000 ] - [ -0.0001870500000000, 0.0004998300000000, 0.0004429500000000 ] - [ -0.0000167700000000, -0.0002478800000000, -0.0000845300000000 ] - [ -0.0000300300000000, 0.0002468200000000, 0.0003072200000000 ] - [ -0.0000589100000000, -0.0002223000000000, 0.0002010600000000 ] - [ -0.0000137500000000, 0.0000620300000000, -0.0000359700000000 ] - [ 0.0005850100000000, -0.0002969800000000, 0.0001825000000000 ] - [ -0.0001356100000000, -0.0002312000000000, -0.0008985400000000 ] - [ -0.0045242600000000, -0.0031654700000000, 0.0014064500000000 ] - [ 0.0008002300000000, 0.0011044300000000, 0.0006398000000000 ] - [ -0.0010137100000000, 0.0014546300000000, -0.0008210400000000 ] - [ 0.0000601300000000, -0.0000726200000000, -0.0002099400000000 ] - [ -0.0000771100000000, 0.0000276100000000, -0.0001337200000000 ] - [ -0.0002418200000000, 0.0001753400000000, -0.0002408400000000 ] - [ -0.0000201200000000, 0.0000376300000000, -0.0001387900000000 ] - [ 0.0001484200000000, 0.0001375400000000, 0.0000518600000000 ] - [ 0.0000993900000000, 0.0000658300000000, 0.0001751200000000 ] - [ -0.0000077700000000, -0.0001167400000000, -0.0003048200000000 ] - [ 0.0000635500000000, -0.0000154900000000, -0.0001339300000000 ] - [ 0.0001077500000000, -0.0000712900000000, 0.0001737000000000 ] - [ -0.0000245800000000, 0.0000409300000000, 0.0002509200000000 ] - [ -0.0049289300000000, 0.0111180900000000, -0.0054041800000000 ] - [ -0.0001928500000000, 0.0000135100000000, 0.0000412400000000 ] - [ 0.0000423500000000, 0.0000665900000000, -0.0002162200000000 ] - [ -0.0000877300000000, -0.0000979700000000, -0.0000731900000000 ] - [ 0.0671567300000000, -0.0499109700000000, 0.0270188700000000 ] - [ 0.0002488000000000, -0.0001877300000000, -0.0000182200000000 ] - [ 0.0001523500000000, 0.0000414600000000, 0.0001080200000000 ] - [ 0.0003695100000000, 0.0002273900000000, -0.0000332800000000 ] - [ -0.0003422500000000, -0.0002020600000000, 0.0000186000000000 ] - [ -0.0003425700000000, -0.0001986500000000, -0.0000262800000000 ] - [ -0.0003070600000000, 0.0001528500000000, 0.0000187800000000 ] - [ -0.0003362500000000, 0.0001493500000000, 0.0000106600000000 ] - [ -0.0003837200000000, 0.0003298200000000, -0.0000631800000000 ] - [ -0.0001519600000000, 0.0000726200000000, -0.0001205000000000 ] - [ -0.0002320800000000, -0.0001011300000000, -0.0000508300000000 ] - [ -0.0002317300000000, -0.0000192900000000, 0.0000058200000000 ] - [ 0.0023704000000000, -0.0016348600000000, 0.0008022300000000 ] - [ 0.0011646000000000, 0.0010760300000000, 0.0005836400000000 ] - [ 0.0004106200000000, -0.0001845500000000, -0.0000042900000000 ] - [ 0.0002742400000000, -0.0001278400000000, 0.0000398800000000 ] - [ 0.0020313000000000, -0.0015680300000000, 0.0011720400000000 ] - [ 0.0000599800000000, -0.0001129400000000, 0.0000863000000000 ] - [ 0.0000202300000000, 0.0000757700000000, -0.0004121400000000 ] - [ 0.0001113200000000, -0.0000126300000000, -0.0001147700000000 ] - [ -0.0000254400000000, 0.0000027900000000, -0.0002058600000000 ] - [ -0.0009831500000000, 0.0005147300000000, 0.0009019300000000 ] - [ -0.0002497700000000, -0.0000166400000000, 0.0000072200000000 ] - [ -0.0001451000000000, 0.0000217800000000, 0.0000915500000000 ] - [ -0.0006026800000000, 0.0014664900000000, -0.0004605300000000 ] - [ 0.0000607900000000, -0.0001564400000000, 0.0000514800000000 ] - [ -0.0007581800000000, -0.0001887300000000, -0.0006545500000000 ] - [ 0.0001353700000000, -0.0000331000000000, -0.0000553400000000 ] - [ -0.0000737100000000, -0.0000253800000000, -0.0001493500000000 ] - [ -0.0003090300000000, -0.0001081400000000, 0.0003616500000000 ] - [ -0.0002660000000000, -0.0000129900000000, -0.0001658100000000 ] - [ -0.0001441100000000, -0.0000104800000000, 0.0000407800000000 ] - [ -0.0572743200000000, 0.0383466900000000, -0.0217037500000000 ] - [ -0.0015148500000000, 0.0012029000000000, -0.0005983700000000 ] - [ -0.0013270500000000, -0.0007523500000000, 0.0004056700000000 ] - [ -0.0006969100000000, 0.0001332400000000, 0.0002915600000000 ] - [ 0.0005247900000000, -0.0001972100000000, 0.0003327800000000 ] - [ 0.0002353800000000, 0.0009025200000000, 0.0002162600000000 ] - [ 0.0008022600000000, 0.0002368900000000, -0.0008785700000000 ] - [ 0.0007318100000000, -0.0000958000000000, -0.0010006100000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002252200000000, 0.0025882200000000, 0.0025239200000000 ] - [ 0.0002188500000000, -0.0002046800000000, -0.0000051300000000 ] - [ 0.0010236200000000, 0.0007933600000000, -0.0006857400000000 ] - [ 0.0002302500000000, -0.0001408000000000, 0.0000170800000000 ] - [ -0.0003177500000000, 0.0000875700000000, 0.0002571500000000 ] - [ -0.0002499000000000, -0.0000825400000000, 0.0001537300000000 ] - [ 0.0004877200000000, -0.0015956200000000, 0.0012721900000000 ] - [ 0.0000462600000000, 0.0002872900000000, 0.0002449900000000 ] - [ 0.0000827500000000, 0.0001489300000000, -0.0001203600000000 ] - [ 0.0000305200000000, -0.0001867900000000, -0.0000150600000000 ] - [ 0.0003866500000000, 0.0008449800000000, -0.0007689400000000 ] - [ 0.0000709800000000, -0.0002741300000000, -0.0000768100000000 ] - [ 0.0000927100000000, 0.0000294500000000, 0.0001282400000000 ] - [ 0.0000270400000000, -0.0000486500000000, -0.0000868200000000 ] - [ -0.0005720500000000, -0.0000730200000000, -0.0002455900000000 ] - [ -0.0007882800000000, 0.0017781400000000, 0.0010040300000000 ] - [ -0.0004670600000000, 0.0004278500000000, 0.0004395100000000 ] - [ 0.0000016300000000, -0.0001908200000000, -0.0001420200000000 ] - [ 0.0000669900000000, 0.0002647800000000, 0.0003664300000000 ] - [ -0.0001093500000000, -0.0002425000000000, 0.0002136600000000 ] - [ 0.0001708000000000, 0.0000850600000000, -0.0000303500000000 ] - [ 0.0007124500000000, -0.0003128000000000, 0.0002417000000000 ] - [ -0.0005419100000000, -0.0000486600000000, -0.0006217700000000 ] - [ 0.0018134100000000, 0.0026910500000000, -0.0017673800000000 ] - [ 0.0009688800000000, 0.0009986300000000, 0.0007224900000000 ] - [ 0.0016704000000000, -0.0026322700000000, 0.0012249600000000 ] - [ 0.0000783000000000, -0.0000141000000000, -0.0001774400000000 ] - [ -0.0000754800000000, 0.0000200400000000, -0.0001328700000000 ] - [ -0.0005850100000000, 0.0005087900000000, -0.0004159600000000 ] - [ -0.0000209400000000, 0.0000791900000000, -0.0001576800000000 ] - [ 0.0001211300000000, 0.0001055800000000, 0.0000227700000000 ] - [ 0.0001391900000000, 0.0001136700000000, 0.0001745300000000 ] - [ -0.0000313700000000, -0.0001807100000000, -0.0003419500000000 ] - [ 0.0001102200000000, -0.0000501600000000, -0.0001258100000000 ] - [ 0.0000829500000000, -0.0000868200000000, 0.0001505300000000 ] - [ 0.0000081400000000, 0.0000124100000000, 0.0002264400000000 ] - [ -0.0115817400000000, 0.0084946800000000, -0.0065378200000000 ] - [ 0.0000170100000000, -0.0005235600000000, 0.0001554000000000 ] - [ 0.0000436900000000, 0.0000786700000000, -0.0002172600000000 ] - [ -0.0000967700000000, -0.0001511700000000, -0.0000468900000000 ] - [ 0.0502938600000000, -0.0803850400000000, 0.0277607000000000 ] - [ 0.0003459700000000, -0.0002348500000000, 0.0000275500000000 ] - [ 0.0001965700000000, 0.0000209500000000, 0.0001389100000000 ] - [ 0.0003826300000000, 0.0002256400000000, -0.0000292500000000 ] - [ -0.0003560400000000, -0.0002284800000000, -0.0000306800000000 ] - [ -0.0003571000000000, -0.0002263400000000, -0.0000490400000000 ] - [ -0.0003076400000000, 0.0001477400000000, 0.0000259100000000 ] - [ -0.0003057000000000, 0.0001362600000000, -0.0000016800000000 ] - [ -0.0004861000000000, 0.0005628100000000, -0.0001967900000000 ] - [ -0.0002290200000000, 0.0001320100000000, -0.0001397100000000 ] - [ -0.0001756100000000, -0.0000345800000000, -0.0000989600000000 ] - [ -0.0002571100000000, -0.0000351000000000, 0.0000454800000000 ] - [ -0.0014961200000000, 0.0019055000000000, -0.0011833600000000 ] - [ 0.0012193600000000, 0.0019071100000000, 0.0006538300000000 ] - [ 0.0003385600000000, -0.0001514900000000, 0.0000369500000000 ] - [ 0.0002834000000000, -0.0001314900000000, 0.0000393000000000 ] - [ -0.0000560200000000, -0.0005913400000000, 0.0000285000000000 ] - [ 0.0000389000000000, -0.0000874500000000, 0.0000972900000000 ] - [ 0.0000073000000000, 0.0000704500000000, -0.0004244300000000 ] - [ 0.0001042200000000, -0.0000104100000000, -0.0001282300000000 ] - [ -0.0001499900000000, -0.0000298300000000, 0.0000200300000000 ] - [ -0.0008619400000000, 0.0002597000000000, 0.0008212900000000 ] - [ -0.0002082900000000, -0.0000055200000000, 0.0000607100000000 ] - [ -0.0001312400000000, 0.0000116800000000, 0.0002200700000000 ] - [ -0.0000568700000000, -0.0007796200000000, 0.0003170500000000 ] - [ 0.0000439200000000, -0.0001299300000000, 0.0000517400000000 ] - [ 0.0001064100000000, 0.0000663600000000, -0.0003674600000000 ] - [ 0.0001366200000000, -0.0000392900000000, -0.0000702000000000 ] - [ -0.0000991200000000, -0.0000153100000000, -0.0000379200000000 ] - [ -0.0003262500000000, -0.0000974700000000, 0.0003811200000000 ] - [ -0.0002254000000000, -0.0000274000000000, -0.0000601300000000 ] - [ -0.0001313400000000, -0.0000063800000000, 0.0000789800000000 ] - [ -0.0388152000000000, 0.0630245900000000, -0.0232182200000000 ] - [ -0.0016746000000000, 0.0015751600000000, -0.0006875300000000 ] - [ -0.0014925400000000, -0.0004855400000000, 0.0003920900000000 ] - [ -0.0007021800000000, 0.0001288300000000, 0.0002449000000000 ] - [ 0.0001704900000000, -0.0005476400000000, 0.0003080100000000 ] - [ 0.0002882600000000, 0.0008176100000000, 0.0001992300000000 ] - [ 0.0007165500000000, 0.0002371300000000, -0.0010199600000000 ] - [ 0.0007382300000000, -0.0003475700000000, -0.0010261600000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002357400000000, -0.0025895100000000, -0.0026048500000000 ] - [ 0.0002380400000000, 0.0002054600000000, -0.0001580700000000 ] - [ -0.0005816100000000, -0.0008000300000000, 0.0008408700000000 ] - [ 0.0002217200000000, 0.0001429300000000, 0.0001467100000000 ] - [ -0.0001394000000000, -0.0000846500000000, -0.0000935700000000 ] - [ -0.0002086500000000, 0.0000814800000000, 0.0000105400000000 ] - [ -0.0009330900000000, 0.0015989000000000, -0.0014369200000000 ] - [ -0.0005014200000000, -0.0002897100000000, -0.0004040000000000 ] - [ -0.0000429900000000, -0.0001543100000000, 0.0000666500000000 ] - [ 0.0000101000000000, 0.0001894200000000, -0.0000479700000000 ] - [ -0.0003067900000000, -0.0008463600000000, 0.0008157900000000 ] - [ -0.0000380000000000, 0.0002766200000000, 0.0001427300000000 ] - [ -0.0001327100000000, -0.0000240200000000, -0.0000709000000000 ] - [ -0.0000702300000000, 0.0000456500000000, 0.0001452100000000 ] - [ 0.0005322400000000, 0.0000857800000000, 0.0001797200000000 ] - [ 0.0007403400000000, -0.0018247300000000, -0.0011168600000000 ] - [ 0.0003918800000000, -0.0004307500000000, -0.0007225100000000 ] - [ -0.0000717300000000, 0.0001943700000000, -0.0001333600000000 ] - [ -0.0001342900000000, -0.0002703400000000, -0.0000843900000000 ] - [ 0.0000399000000000, 0.0002443700000000, 0.0000643500000000 ] - [ -0.0000938100000000, -0.0000803200000000, 0.0003063200000000 ] - [ -0.0006480100000000, 0.0003087700000000, 0.0000341000000000 ] - [ 0.0006104000000000, 0.0000651800000000, 0.0003465100000000 ] - [ -0.0018422300000000, -0.0027619400000000, 0.0015230400000000 ] - [ -0.0010045800000000, -0.0009458000000000, -0.0003721100000000 ] - [ -0.0016859800000000, 0.0026767400000000, -0.0008624900000000 ] - [ -0.0000987100000000, -0.0000551300000000, -0.0001802800000000 ] - [ 0.0000564700000000, -0.0000915200000000, -0.0002271900000000 ] - [ 0.0006069400000000, -0.0004376500000000, 0.0000566400000000 ] - [ 0.0000398400000000, -0.0000080800000000, -0.0002027100000000 ] - [ -0.0000990700000000, -0.0001746200000000, 0.0003345500000000 ] - [ -0.0001215400000000, -0.0001860500000000, 0.0001858800000000 ] - [ 0.0000522700000000, 0.0001118300000000, -0.0000154000000000 ] - [ -0.0000911200000000, -0.0000216600000000, -0.0002344300000000 ] - [ -0.0000616800000000, 0.0001563000000000, 0.0002070700000000 ] - [ 0.0000111300000000, 0.0000587800000000, 0.0001326600000000 ] - [ 0.0115238600000000, -0.0085157100000000, 0.0068763000000000 ] - [ -0.0000333700000000, 0.0004547700000000, 0.0002070900000000 ] - [ -0.0000639100000000, -0.0000086300000000, -0.0001420300000000 ] - [ 0.0000793900000000, 0.0002234900000000, -0.0003121100000000 ] - [ -0.0474983300000000, 0.0788054700000000, -0.0265598900000000 ] - [ 0.0003362800000000, -0.0001372100000000, -0.0000075500000000 ] - [ 0.0004837800000000, 0.0003477700000000, -0.0001584800000000 ] - [ 0.0002943500000000, 0.0001399400000000, 0.0000117700000000 ] - [ -0.0003241000000000, -0.0001412300000000, 0.0000107100000000 ] - [ -0.0003194800000000, -0.0001390500000000, 0.0000320300000000 ] - [ -0.0003678800000000, 0.0002163700000000, -0.0000094800000000 ] - [ -0.0003733700000000, 0.0002323700000000, 0.0000203600000000 ] - [ -0.0001928400000000, -0.0001940600000000, 0.0001774600000000 ] - [ -0.0004498800000000, 0.0002355300000000, 0.0001220700000000 ] - [ -0.0005023500000000, -0.0003316400000000, 0.0001161600000000 ] - [ -0.0004202700000000, -0.0003324400000000, -0.0000286200000000 ] - [ 0.0021382600000000, -0.0015049300000000, 0.0011776800000000 ] - [ -0.0005564400000000, -0.0015627700000000, -0.0006460300000000 ] - [ 0.0003392700000000, -0.0002150700000000, -0.0000538800000000 ] - [ 0.0003948900000000, -0.0002357800000000, -0.0000576600000000 ] - [ 0.0002679800000000, 0.0005654600000000, 0.0002181200000000 ] - [ 0.0001653700000000, 0.0000913900000000, 0.0001490800000000 ] - [ 0.0001926400000000, -0.0000706400000000, 0.0001688700000000 ] - [ 0.0000990500000000, 0.0000103800000000, -0.0001185000000000 ] - [ -0.0000552200000000, 0.0000300300000000, -0.0002631600000000 ] - [ 0.0006596600000000, -0.0002559800000000, -0.0010743800000000 ] - [ 0.0000056900000000, 0.0000063000000000, 0.0001866000000000 ] - [ -0.0000718400000000, -0.0000129300000000, 0.0000250200000000 ] - [ 0.0002932700000000, 0.0007559500000000, -0.0001559600000000 ] - [ 0.0001893600000000, 0.0001335200000000, 0.0001034200000000 ] - [ 0.0001131400000000, -0.0000691100000000, 0.0001989200000000 ] - [ 0.0000969800000000, 0.0000402900000000, -0.0000824900000000 ] - [ -0.0001338200000000, 0.0000159600000000, -0.0001149900000000 ] - [ 0.0000949500000000, 0.0000973000000000, -0.0005398900000000 ] - [ -0.0000089900000000, 0.0000275900000000, 0.0002123900000000 ] - [ -0.0001028800000000, 0.0000062700000000, 0.0000724900000000 ] - [ 0.0354914900000000, -0.0616330900000000, 0.0214482600000000 ] - [ 0.0002969200000000, -0.0016298300000000, 0.0000703400000000 ] - [ 0.0000967500000000, 0.0004846900000000, 0.0002347800000000 ] - [ -0.0006868400000000, -0.0001292500000000, 0.0003744600000000 ] - [ 0.0012098100000000, 0.0005421600000000, 0.0003116100000000 ] - [ 0.0011028700000000, -0.0008204300000000, 0.0004197400000000 ] - [ 0.0006705900000000, -0.0002415800000000, 0.0003968900000000 ] - [ 0.0006458600000000, 0.0003529600000000, 0.0004111800000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016440900000000, 0.0015245900000000, 0.0029353300000000 ] - [ 0.0002385700000000, 0.0001657900000000, -0.0000536500000000 ] - [ -0.0003750800000000, -0.0006672100000000, 0.0001581200000000 ] - [ 0.0001612700000000, 0.0001426600000000, 0.0000949700000000 ] - [ -0.0001857900000000, -0.0000258900000000, 0.0000265700000000 ] - [ -0.0002539700000000, 0.0000535400000000, 0.0000587800000000 ] - [ -0.0004581600000000, 0.0004591900000000, -0.0009555900000000 ] - [ -0.0002209700000000, -0.0000073500000000, -0.0001450000000000 ] - [ -0.0003375700000000, 0.0000082500000000, 0.0004781500000000 ] - [ 0.0000212700000000, 0.0001321400000000, 0.0000019200000000 ] - [ -0.0002261400000000, -0.0006903000000000, 0.0002391800000000 ] - [ 0.0000232900000000, 0.0002032000000000, 0.0000745400000000 ] - [ -0.0000744000000000, -0.0000052000000000, 0.0000121200000000 ] - [ -0.0000327100000000, 0.0000182700000000, 0.0001193600000000 ] - [ 0.0003416700000000, 0.0000161400000000, -0.0002058800000000 ] - [ 0.0004566000000000, 0.0025542800000000, 0.0034940200000000 ] - [ 0.0001004700000000, -0.0002265000000000, 0.0001599200000000 ] - [ -0.0000373900000000, 0.0001429200000000, -0.0001833600000000 ] - [ -0.0000519900000000, -0.0001747300000000, 0.0000745500000000 ] - [ 0.0000001600000000, 0.0001549700000000, 0.0001198800000000 ] - [ -0.0000026800000000, -0.0000024200000000, 0.0002276100000000 ] - [ -0.0005216400000000, 0.0002325200000000, 0.0000318700000000 ] - [ 0.0003697400000000, 0.0004930300000000, 0.0004985300000000 ] - [ -0.0012550900000000, -0.0020483600000000, 0.0005424600000000 ] - [ -0.0006111400000000, -0.0007490200000000, -0.0001341500000000 ] - [ 0.0010008400000000, -0.0009059000000000, 0.0000971400000000 ] - [ -0.0000281500000000, -0.0000830000000000, -0.0001577900000000 ] - [ 0.0000457000000000, -0.0000846100000000, -0.0002141300000000 ] - [ 0.0003006300000000, -0.0001655700000000, -0.0000444100000000 ] - [ 0.0000938200000000, -0.0000669700000000, -0.0001356100000000 ] - [ -0.0000911700000000, -0.0001386400000000, 0.0003872500000000 ] - [ 0.0000055600000000, -0.0000390700000000, 0.0001874600000000 ] - [ 0.0000289800000000, 0.0000530200000000, -0.0001165000000000 ] - [ -0.0000263400000000, -0.0000141500000000, -0.0002018800000000 ] - [ -0.0000242400000000, 0.0000509100000000, 0.0001691100000000 ] - [ 0.0000360600000000, 0.0000336800000000, 0.0001496200000000 ] - [ 0.0060952400000000, -0.0070673100000000, -0.0011191200000000 ] - [ 0.0000911900000000, 0.0000098300000000, 0.0002640700000000 ] - [ -0.0000408200000000, 0.0000128000000000, -0.0001587200000000 ] - [ 0.0001103700000000, 0.0001939800000000, -0.0002751300000000 ] - [ -0.0261370900000000, 0.0268337500000000, -0.0376633100000000 ] - [ 0.0003659700000000, -0.0001658800000000, -0.0000087600000000 ] - [ 0.0004586400000000, 0.0003342000000000, -0.0000850300000000 ] - [ 0.0003147700000000, 0.0001625700000000, 0.0000044100000000 ] - [ -0.0003219700000000, -0.0001441000000000, 0.0000188900000000 ] - [ -0.0003662100000000, -0.0001624100000000, 0.0000196700000000 ] - [ -0.0003286700000000, 0.0001659600000000, 0.0000433400000000 ] - [ -0.0003377000000000, 0.0001956300000000, 0.0000608500000000 ] - [ -0.0002843600000000, -0.0000042700000000, 0.0000277600000000 ] - [ -0.0002271000000000, 0.0000537700000000, 0.0000768700000000 ] - [ -0.0003423500000000, -0.0001471100000000, -0.0000120000000000 ] - [ -0.0004008600000000, -0.0002948600000000, -0.0000124700000000 ] - [ -0.0004467300000000, 0.0013618400000000, -0.0012386700000000 ] - [ -0.0002388000000000, -0.0004673200000000, -0.0004951800000000 ] - [ 0.0003458600000000, -0.0002299800000000, -0.0000645900000000 ] - [ 0.0003886700000000, -0.0002323900000000, -0.0000520700000000 ] - [ 0.0023506400000000, -0.0029526000000000, 0.0012325400000000 ] - [ 0.0001198500000000, 0.0000721300000000, 0.0001526100000000 ] - [ 0.0001462400000000, -0.0000643100000000, 0.0000308400000000 ] - [ 0.0000948000000000, 0.0000083600000000, -0.0001282000000000 ] - [ -0.0001450200000000, -0.0000162100000000, -0.0001167400000000 ] - [ -0.0000902700000000, 0.0001629700000000, -0.0004126500000000 ] - [ -0.0000964300000000, 0.0000301000000000, 0.0001186900000000 ] - [ -0.0001007700000000, 0.0000573200000000, -0.0000110900000000 ] - [ -0.0018557400000000, 0.0025350300000000, -0.0021114800000000 ] - [ 0.0001555400000000, 0.0001059900000000, 0.0001008900000000 ] - [ 0.0004104800000000, 0.0000388100000000, 0.0001302900000000 ] - [ 0.0001035600000000, 0.0000260600000000, -0.0000761800000000 ] - [ -0.0001410900000000, 0.0000145500000000, -0.0000579800000000 ] - [ -0.0000074900000000, 0.0000271200000000, -0.0002624800000000 ] - [ -0.0001195800000000, -0.0000104100000000, 0.0001022200000000 ] - [ -0.0001282600000000, -0.0000189500000000, 0.0000065800000000 ] - [ 0.0186292300000000, -0.0207828600000000, 0.0332328500000000 ] - [ -0.0001362000000000, -0.0007187000000000, 0.0001282000000000 ] - [ -0.0001978500000000, 0.0006390000000000, 0.0002327600000000 ] - [ -0.0006845300000000, -0.0001046200000000, 0.0003333000000000 ] - [ 0.0009855200000000, 0.0002781000000000, 0.0003733400000000 ] - [ 0.0006717500000000, -0.0001936900000000, 0.0003650200000000 ] - [ 0.0006786400000000, -0.0001281300000000, -0.0004806300000000 ] - [ 0.0006048200000000, 0.0002420100000000, -0.0000039600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0011355200000000, -0.0014360500000000, -0.0029740900000000 ] - [ 0.0002179800000000, -0.0001611900000000, -0.0001049500000000 ] - [ 0.0008058800000000, 0.0006607400000000, 0.0000068000000000 ] - [ 0.0002893600000000, -0.0001418600000000, 0.0000718400000000 ] - [ -0.0002671300000000, 0.0000262300000000, 0.0001304000000000 ] - [ -0.0002015600000000, -0.0000507100000000, 0.0000938500000000 ] - [ -0.0000031800000000, -0.0004429400000000, 0.0007773100000000 ] - [ -0.0002402700000000, 0.0000020500000000, -0.0000250900000000 ] - [ 0.0003795400000000, -0.0000145800000000, -0.0005312600000000 ] - [ 0.0000157700000000, -0.0001288500000000, -0.0000572100000000 ] - [ 0.0002785400000000, 0.0006974300000000, -0.0001620800000000 ] - [ 0.0000113000000000, -0.0001988500000000, -0.0000046400000000 ] - [ 0.0000342400000000, 0.0000060000000000, 0.0000447000000000 ] - [ -0.0000079100000000, -0.0000174900000000, -0.0000653500000000 ] - [ -0.0003735100000000, -0.0000067800000000, 0.0001488600000000 ] - [ -0.0005004500000000, -0.0026933300000000, -0.0036816600000000 ] - [ -0.0001706000000000, 0.0002236800000000, -0.0004610000000000 ] - [ -0.0000345600000000, -0.0001384900000000, -0.0000959500000000 ] - [ -0.0000129000000000, 0.0001703700000000, 0.0001983100000000 ] - [ -0.0000665900000000, -0.0001537600000000, 0.0001554700000000 ] - [ 0.0000752600000000, -0.0000003200000000, 0.0000522900000000 ] - [ 0.0005773500000000, -0.0002270300000000, 0.0002513700000000 ] - [ -0.0002975400000000, -0.0004810700000000, -0.0007660600000000 ] - [ 0.0013235300000000, 0.0020315800000000, -0.0008066300000000 ] - [ 0.0005814800000000, 0.0008072400000000, 0.0004886000000000 ] - [ -0.0010271300000000, 0.0009881100000000, 0.0002705900000000 ] - [ 0.0000071000000000, 0.0000123000000000, -0.0002010400000000 ] - [ -0.0000636300000000, 0.0000123400000000, -0.0001459600000000 ] - [ -0.0002746700000000, 0.0002332300000000, -0.0003131600000000 ] - [ -0.0000749100000000, 0.0001393600000000, -0.0002249200000000 ] - [ 0.0001057300000000, 0.0000609800000000, -0.0000188300000000 ] - [ 0.0000118900000000, -0.0000345700000000, 0.0001722500000000 ] - [ -0.0000069500000000, -0.0001231900000000, -0.0002420200000000 ] - [ 0.0000461000000000, -0.0000567800000000, -0.0001583300000000 ] - [ 0.0000414600000000, 0.0000227100000000, 0.0001903700000000 ] - [ -0.0000153200000000, 0.0000376600000000, 0.0002082500000000 ] - [ -0.0060513000000000, 0.0069203000000000, 0.0015183900000000 ] - [ -0.0001120500000000, -0.0000774000000000, 0.0000946200000000 ] - [ 0.0000211600000000, 0.0000578800000000, -0.0002002600000000 ] - [ -0.0001284300000000, -0.0001205600000000, -0.0000855400000000 ] - [ 0.0270169900000000, -0.0274685300000000, 0.0373669900000000 ] - [ 0.0003133600000000, -0.0002010600000000, 0.0000272600000000 ] - [ 0.0002236000000000, 0.0000370000000000, 0.0000640400000000 ] - [ 0.0003634500000000, 0.0002038000000000, -0.0000223300000000 ] - [ -0.0003579800000000, -0.0002254600000000, -0.0000378800000000 ] - [ -0.0003104000000000, -0.0002036700000000, -0.0000369200000000 ] - [ -0.0003488200000000, 0.0002011400000000, -0.0000260200000000 ] - [ -0.0003413500000000, 0.0001735800000000, -0.0000428200000000 ] - [ -0.0003928100000000, 0.0003702000000000, -0.0000448900000000 ] - [ -0.0004522700000000, 0.0003155800000000, -0.0000969500000000 ] - [ -0.0003363300000000, -0.0002210900000000, 0.0000306400000000 ] - [ -0.0002825200000000, -0.0000795000000000, 0.0000302500000000 ] - [ 0.0011317600000000, -0.0009988600000000, 0.0012652500000000 ] - [ 0.0009104100000000, 0.0008326100000000, 0.0005067300000000 ] - [ 0.0003335700000000, -0.0001393600000000, 0.0000447500000000 ] - [ 0.0002909400000000, -0.0001356600000000, 0.0000333200000000 ] - [ -0.0021836700000000, 0.0030054600000000, -0.0010036500000000 ] - [ 0.0000848000000000, -0.0000706000000000, 0.0000928000000000 ] - [ 0.0000592600000000, 0.0000634000000000, -0.0002712400000000 ] - [ 0.0001082200000000, -0.0000082000000000, -0.0001185200000000 ] - [ -0.0000579500000000, 0.0000170000000000, -0.0001289700000000 ] - [ -0.0001150300000000, -0.0001627900000000, 0.0001653600000000 ] - [ -0.0001038200000000, -0.0000299800000000, 0.0001297900000000 ] - [ -0.0000980200000000, -0.0000574900000000, 0.0002563900000000 ] - [ 0.0020755500000000, -0.0025186100000000, 0.0022544100000000 ] - [ 0.0000795800000000, -0.0001049500000000, 0.0000519500000000 ] - [ -0.0001770500000000, -0.0000402500000000, -0.0002808100000000 ] - [ 0.0001303700000000, -0.0000253200000000, -0.0000771100000000 ] - [ -0.0000916700000000, -0.0000141100000000, -0.0000952000000000 ] - [ -0.0002254400000000, -0.0000275200000000, 0.0001101000000000 ] - [ -0.0001126000000000, 0.0000110500000000, 0.0000523900000000 ] - [ -0.0001010800000000, 0.0000195200000000, 0.0001517600000000 ] - [ -0.0202771200000000, 0.0210806000000000, -0.0336154500000000 ] - [ -0.0012378300000000, 0.0007176600000000, -0.0007486900000000 ] - [ -0.0011692000000000, -0.0006291400000000, 0.0003888200000000 ] - [ -0.0007023600000000, 0.0001033500000000, 0.0002870800000000 ] - [ 0.0004000300000000, -0.0002753800000000, 0.0002461500000000 ] - [ 0.0007084400000000, 0.0001944800000000, 0.0002572400000000 ] - [ 0.0007093800000000, 0.0001221800000000, -0.0001297600000000 ] - [ 0.0007780900000000, -0.0002354800000000, -0.0005845400000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010145300000000, 0.0000000000000000, 0.0003421300000000 ] - [ 0.0002639000000000, 0.0000000000000000, -0.0001027300000000 ] - [ -0.0001329100000000, 0.0000000000000000, -0.0007484300000000 ] - [ 0.0000783000000000, 0.0000000000000000, -0.0001355800000000 ] - [ -0.0001564700000000, 0.0000297000000000, 0.0003088200000000 ] - [ -0.0001564700000000, -0.0000297000000000, 0.0003088200000000 ] - [ -0.0001712300000000, -0.0001721000000000, 0.0000483700000000 ] - [ -0.0001712300000000, 0.0001721000000000, 0.0000483700000000 ] - [ -0.0007924300000000, 0.0000000000000000, 0.0017150200000000 ] - [ -0.0000045700000000, 0.0000000000000000, -0.0000745500000000 ] - [ 0.0079868800000000, 0.0000000000000000, 0.0020370400000000 ] - [ 0.0001691000000000, 0.0000000000000000, -0.0000770700000000 ] - [ -0.0000762400000000, 0.0000993100000000, 0.0001559300000000 ] - [ -0.0000762400000000, -0.0000993100000000, 0.0001559300000000 ] - [ 0.0002947800000000, -0.0005764300000000, -0.0006594600000000 ] - [ 0.0002947800000000, 0.0005764300000000, -0.0006594600000000 ] - [ 0.0040196000000000, 0.0000000000000000, 0.0075192600000000 ] - [ 0.0000518300000000, 0.0000000000000000, -0.0000764700000000 ] - [ -0.0000628800000000, 0.0000000000000000, 0.0003721700000000 ] - [ -0.0000647900000000, 0.0000000000000000, 0.0003252700000000 ] - [ 0.0000411700000000, 0.0001456300000000, -0.0000596100000000 ] - [ 0.0000411700000000, -0.0001456300000000, -0.0000596100000000 ] - [ 0.0000674900000000, 0.0007582800000000, -0.0004331700000000 ] - [ 0.0000674900000000, -0.0007582800000000, -0.0004331700000000 ] - [ 0.0000587600000000, 0.0000884900000000, 0.0001931800000000 ] - [ 0.0005858600000000, 0.0001193900000000, -0.0015775900000000 ] - [ 0.0000314000000000, -0.0001483200000000, -0.0002029000000000 ] - [ -0.0000177200000000, -0.0000236200000000, -0.0001871100000000 ] - [ -0.0000047400000000, 0.0000058200000000, -0.0001803800000000 ] - [ 0.0002530200000000, -0.0003155800000000, 0.0000919100000000 ] - [ 0.0001790600000000, 0.0001810400000000, 0.0001408700000000 ] - [ 0.0000140800000000, -0.0000096700000000, 0.0002302600000000 ] - [ -0.0000047400000000, -0.0000058200000000, -0.0001803800000000 ] - [ 0.0002530200000000, 0.0003155800000000, 0.0000919100000000 ] - [ 0.0001790600000000, -0.0001810400000000, 0.0001408700000000 ] - [ 0.0000140800000000, 0.0000096700000000, 0.0002302600000000 ] - [ 0.0005858600000000, -0.0001193900000000, -0.0015775900000000 ] - [ 0.0000587600000000, -0.0000884900000000, 0.0001931800000000 ] - [ -0.0000177200000000, 0.0000236200000000, -0.0001871100000000 ] - [ 0.0000314000000000, 0.0001483200000000, -0.0002029000000000 ] - [ -0.0015707400000000, -0.0003484000000000, 0.0022711100000000 ] - [ 0.0003795400000000, -0.0002462900000000, 0.0000260800000000 ] - [ 0.0004243200000000, 0.0002775500000000, -0.0000530900000000 ] - [ 0.0003292200000000, 0.0001812400000000, -0.0000023600000000 ] - [ 0.0005525400000000, 0.0005823000000000, 0.0000058100000000 ] - [ -0.0004167600000000, -0.0001354800000000, -0.0000525600000000 ] - [ -0.0001900500000000, 0.0000761200000000, 0.0000046900000000 ] - [ -0.0002961200000000, 0.0001540400000000, 0.0000102600000000 ] - [ -0.0004167600000000, 0.0001354800000000, -0.0000525600000000 ] - [ 0.0005525400000000, -0.0005823000000000, 0.0000058100000000 ] - [ -0.0002961200000000, -0.0001540400000000, 0.0000102600000000 ] - [ -0.0001900500000000, -0.0000761200000000, 0.0000046900000000 ] - [ -0.0015707400000000, 0.0003484000000000, 0.0022711100000000 ] - [ 0.0003795400000000, 0.0002462900000000, 0.0000260800000000 ] - [ 0.0004243200000000, -0.0002775500000000, -0.0000530900000000 ] - [ 0.0003292200000000, -0.0001812400000000, -0.0000023600000000 ] - [ -0.0655164100000000, 0.0000000000000000, 0.0476071300000000 ] - [ 0.0000715700000000, 0.0000000000000000, 0.0002009800000000 ] - [ 0.0000889600000000, 0.0000000000000000, -0.0001752000000000 ] - [ 0.0001256300000000, 0.0000000000000000, -0.0001028400000000 ] - [ -0.0003048900000000, -0.0000998900000000, -0.0000120700000000 ] - [ -0.0003048900000000, 0.0000998900000000, -0.0000120700000000 ] - [ -0.0003144400000000, -0.0000599600000000, -0.0001771800000000 ] - [ -0.0003144400000000, 0.0000599600000000, -0.0001771800000000 ] - [ 0.0029678000000000, 0.0000000000000000, -0.0123322500000000 ] - [ 0.0000650500000000, 0.0000000000000000, 0.0001166900000000 ] - [ 0.0000137100000000, 0.0000000000000000, -0.0001216800000000 ] - [ 0.0001415500000000, 0.0000000000000000, -0.0000290100000000 ] - [ -0.0000931300000000, 0.0000214600000000, -0.0000847300000000 ] - [ -0.0000931300000000, -0.0000214600000000, -0.0000847300000000 ] - [ -0.0002909100000000, 0.0000544600000000, -0.0002767800000000 ] - [ -0.0002909100000000, -0.0000544600000000, -0.0002767800000000 ] - [ 0.0487227500000000, 0.0000000000000000, -0.0424627600000000 ] - [ -0.0008485000000000, 0.0000000000000000, -0.0001487300000000 ] - [ -0.0003897300000000, 0.0000000000000000, 0.0002018600000000 ] - [ -0.0006964700000000, 0.0000000000000000, 0.0003492600000000 ] - [ 0.0015048700000000, 0.0000712600000000, -0.0003893900000000 ] - [ 0.0015048700000000, -0.0000712600000000, -0.0003893900000000 ] - [ 0.0005511000000000, -0.0000744400000000, -0.0012386500000000 ] - [ 0.0005511000000000, 0.0000744400000000, -0.0012386500000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005480900000000, 0.0000000000000000, -0.0005053200000000 ] - [ 0.0001958500000000, 0.0000000000000000, -0.0000580700000000 ] - [ 0.0005716900000000, 0.0000000000000000, 0.0009046600000000 ] - [ 0.0003728500000000, 0.0000000000000000, 0.0002927900000000 ] - [ -0.0002957400000000, -0.0000293900000000, -0.0001456300000000 ] - [ -0.0002957400000000, 0.0000293900000000, -0.0001456300000000 ] - [ -0.0002944900000000, 0.0001809300000000, -0.0002131800000000 ] - [ -0.0002944900000000, -0.0001809300000000, -0.0002131800000000 ] - [ 0.0008272500000000, 0.0000000000000000, -0.0017657400000000 ] - [ 0.0000431400000000, 0.0000000000000000, 0.0000115900000000 ] - [ -0.0075969800000000, 0.0000000000000000, -0.0018084700000000 ] - [ -0.0001352900000000, 0.0000000000000000, 0.0001392000000000 ] - [ 0.0000338200000000, -0.0000978600000000, -0.0000953300000000 ] - [ 0.0000338200000000, 0.0000978600000000, -0.0000953300000000 ] - [ -0.0003046800000000, 0.0005701900000000, 0.0005973400000000 ] - [ -0.0003046800000000, -0.0005701900000000, 0.0005973400000000 ] - [ -0.0040509100000000, 0.0000000000000000, -0.0079410900000000 ] - [ -0.0001217400000000, 0.0000000000000000, -0.0001984500000000 ] - [ -0.0000059700000000, 0.0000000000000000, -0.0000924800000000 ] - [ -0.0000036400000000, 0.0000000000000000, -0.0000452200000000 ] - [ 0.0000278300000000, -0.0001453600000000, 0.0003330700000000 ] - [ 0.0000278300000000, 0.0001453600000000, 0.0003330700000000 ] - [ 0.0000063600000000, -0.0007531100000000, 0.0001561400000000 ] - [ 0.0000063600000000, 0.0007531100000000, 0.0001561400000000 ] - [ -0.0000783600000000, -0.0000182900000000, 0.0001659900000000 ] - [ -0.0006049600000000, -0.0000468700000000, 0.0019655600000000 ] - [ -0.0000498400000000, 0.0000749100000000, -0.0001573200000000 ] - [ -0.0000014400000000, -0.0000479600000000, -0.0001722000000000 ] - [ 0.0000244100000000, 0.0000632600000000, -0.0001776400000000 ] - [ -0.0002284000000000, 0.0003802700000000, -0.0004467800000000 ] - [ -0.0001610600000000, -0.0002550100000000, 0.0002196800000000 ] - [ 0.0000022400000000, -0.0000645000000000, 0.0001305600000000 ] - [ 0.0000244100000000, -0.0000632600000000, -0.0001776400000000 ] - [ -0.0002284000000000, -0.0003802700000000, -0.0004467800000000 ] - [ -0.0001610600000000, 0.0002550100000000, 0.0002196800000000 ] - [ 0.0000022400000000, 0.0000645000000000, 0.0001305600000000 ] - [ -0.0006049600000000, 0.0000468700000000, 0.0019655600000000 ] - [ -0.0000783600000000, 0.0000182900000000, 0.0001659900000000 ] - [ -0.0000014400000000, 0.0000479600000000, -0.0001722000000000 ] - [ -0.0000498400000000, -0.0000749100000000, -0.0001573200000000 ] - [ 0.0022660600000000, -0.0000243200000000, -0.0022630800000000 ] - [ 0.0002975700000000, -0.0001197500000000, -0.0000091900000000 ] - [ 0.0002558900000000, 0.0000922200000000, 0.0000341300000000 ] - [ 0.0003494000000000, 0.0001865100000000, -0.0000155600000000 ] - [ -0.0012220100000000, -0.0009391900000000, -0.0000190900000000 ] - [ -0.0002636100000000, -0.0002300000000000, 0.0000345900000000 ] - [ -0.0004864800000000, 0.0002899600000000, 0.0000123800000000 ] - [ -0.0003823900000000, 0.0002134200000000, 0.0000076300000000 ] - [ -0.0002636100000000, 0.0002300000000000, 0.0000345900000000 ] - [ -0.0012220100000000, 0.0009391900000000, -0.0000190900000000 ] - [ -0.0003823900000000, -0.0002134200000000, 0.0000076300000000 ] - [ -0.0004864800000000, -0.0002899600000000, 0.0000123800000000 ] - [ 0.0022660600000000, 0.0000243200000000, -0.0022630800000000 ] - [ 0.0002975700000000, 0.0001197500000000, -0.0000091900000000 ] - [ 0.0002558900000000, -0.0000922200000000, 0.0000341300000000 ] - [ 0.0003494000000000, -0.0001865100000000, -0.0000155600000000 ] - [ 0.0655257800000000, 0.0000000000000000, -0.0489852600000000 ] - [ 0.0001301800000000, 0.0000000000000000, 0.0000477800000000 ] - [ 0.0001156400000000, 0.0000000000000000, -0.0000679900000000 ] - [ 0.0000785000000000, 0.0000000000000000, -0.0001423500000000 ] - [ 0.0001022000000000, 0.0001001300000000, -0.0002363300000000 ] - [ 0.0001022000000000, -0.0001001300000000, -0.0002363300000000 ] - [ 0.0001144600000000, 0.0000613800000000, 0.0004273600000000 ] - [ 0.0001144600000000, -0.0000613800000000, 0.0004273600000000 ] - [ -0.0027287900000000, 0.0000000000000000, 0.0124843100000000 ] - [ 0.0001688600000000, 0.0000000000000000, 0.0000370400000000 ] - [ 0.0002208500000000, 0.0000000000000000, -0.0000281300000000 ] - [ 0.0000928700000000, 0.0000000000000000, -0.0001228000000000 ] - [ -0.0001385900000000, -0.0000213200000000, -0.0000706700000000 ] - [ -0.0001385900000000, 0.0000213200000000, -0.0000706700000000 ] - [ 0.0000597000000000, -0.0000573100000000, 0.0004348500000000 ] - [ 0.0000597000000000, 0.0000573100000000, 0.0004348500000000 ] - [ -0.0504727800000000, 0.0000000000000000, 0.0433850800000000 ] - [ -0.0005379500000000, 0.0000000000000000, -0.0004686700000000 ] - [ -0.0009912300000000, 0.0000000000000000, 0.0004163900000000 ] - [ -0.0006932500000000, 0.0000000000000000, 0.0002726400000000 ] - [ -0.0000915100000000, -0.0000575800000000, 0.0009965000000000 ] - [ -0.0000915100000000, 0.0000575800000000, 0.0009965000000000 ] - [ 0.0008352100000000, 0.0000639600000000, 0.0006254800000000 ] - [ 0.0008352100000000, -0.0000639600000000, 0.0006254800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002331800000000, -0.0003275400000000, -0.0000776400000000 ] - [ 0.0002281300000000, 0.0000573500000000, -0.0000812900000000 ] - [ 0.0002218700000000, -0.0003707000000000, 0.0000775600000000 ] - [ 0.0002284000000000, 0.0000504500000000, 0.0000802200000000 ] - [ -0.0001845200000000, 0.0000300600000000, 0.0000087700000000 ] - [ -0.0002743400000000, 0.0000303700000000, 0.0001574800000000 ] - [ -0.0005321900000000, 0.0002442700000000, -0.0002154100000000 ] - [ 0.0000723700000000, 0.0002416100000000, 0.0000477100000000 ] - [ 0.0000159400000000, -0.0004513600000000, -0.0000151100000000 ] - [ 0.0000185800000000, 0.0001024400000000, -0.0000285200000000 ] - [ -0.0000061200000000, -0.0010268200000000, 0.0000068800000000 ] - [ 0.0000177600000000, 0.0001089000000000, 0.0000297900000000 ] - [ -0.0000654000000000, 0.0000083500000000, 0.0000038900000000 ] - [ 0.0000269900000000, 0.0000070200000000, 0.0000534200000000 ] - [ 0.0001615800000000, 0.0005116100000000, -0.0002336100000000 ] - [ -0.0001896000000000, 0.0004565600000000, 0.0001768000000000 ] - [ -0.0000030400000000, -0.0019309400000000, -0.0001023400000000 ] - [ -0.0000361600000000, 0.0000836500000000, -0.0001390600000000 ] - [ -0.0000374300000000, -0.0000995700000000, 0.0001400600000000 ] - [ -0.0000354200000000, 0.0000677300000000, 0.0001403500000000 ] - [ 0.0000669600000000, 0.0000223100000000, 0.0001754100000000 ] - [ 0.0000059300000000, 0.0000207900000000, 0.0001018800000000 ] - [ 0.0000594600000000, 0.0004914900000000, -0.0000237600000000 ] - [ 0.0000128800000000, 0.0004757400000000, -0.0002513000000000 ] - [ -0.0001379900000000, -0.0000550300000000, 0.0000752300000000 ] - [ 0.0013678700000000, -0.0007416600000000, -0.0021615500000000 ] - [ -0.0000643900000000, 0.0000387300000000, -0.0001376000000000 ] - [ 0.0000082800000000, -0.0000500800000000, -0.0001911200000000 ] - [ 0.0000494900000000, 0.0000315900000000, -0.0001739200000000 ] - [ -0.0000193300000000, 0.0000933400000000, -0.0002272600000000 ] - [ 0.0000135800000000, -0.0000355100000000, 0.0001502900000000 ] - [ -0.0000019800000000, -0.0000603600000000, 0.0001919300000000 ] - [ -0.0000296400000000, -0.0000387400000000, -0.0001859200000000 ] - [ 0.0000415200000000, 0.0000255400000000, -0.0001305700000000 ] - [ 0.0000068700000000, 0.0000350500000000, 0.0002096800000000 ] - [ 0.0000209000000000, 0.0000114800000000, 0.0001685500000000 ] - [ -0.0013978300000000, -0.0008236300000000, 0.0025476600000000 ] - [ 0.0001197100000000, -0.0001266000000000, 0.0002846200000000 ] - [ -0.0000270100000000, 0.0000216300000000, -0.0001689900000000 ] - [ 0.0000468200000000, 0.0001133600000000, -0.0002235300000000 ] - [ 0.0018940300000000, -0.0007582000000000, -0.0029576900000000 ] - [ 0.0004506000000000, -0.0002720700000000, 0.0000800000000000 ] - [ 0.0004150200000000, 0.0002538300000000, -0.0000726700000000 ] - [ 0.0003260300000000, 0.0001726800000000, -0.0000005500000000 ] - [ 0.0001837700000000, 0.0000768900000000, -0.0001710100000000 ] - [ -0.0003364100000000, -0.0002123700000000, 0.0000076700000000 ] - [ -0.0003212300000000, 0.0001767700000000, -0.0000210200000000 ] - [ -0.0003596900000000, 0.0001953800000000, -0.0000484400000000 ] - [ -0.0003410800000000, 0.0001519300000000, -0.0000252000000000 ] - [ -0.0008535300000000, 0.0004394900000000, 0.0001542500000000 ] - [ -0.0003165300000000, -0.0001710700000000, 0.0000665900000000 ] - [ -0.0003543100000000, -0.0001884300000000, 0.0000389000000000 ] - [ -0.0012270000000000, -0.0003984900000000, 0.0030003400000000 ] - [ 0.0002254800000000, 0.0000932500000000, -0.0000630500000000 ] - [ 0.0002631600000000, -0.0001128100000000, 0.0000548700000000 ] - [ 0.0003513600000000, -0.0001935400000000, -0.0000169700000000 ] - [ -0.0001105400000000, -0.0118334300000000, 0.0003874900000000 ] - [ 0.0001005400000000, 0.0000313600000000, 0.0001251700000000 ] - [ 0.0001007700000000, -0.0000313200000000, -0.0001244900000000 ] - [ 0.0001015400000000, 0.0000081700000000, -0.0001238100000000 ] - [ -0.0002008900000000, -0.0000322900000000, 0.0000227300000000 ] - [ -0.0000015600000000, -0.0000333900000000, -0.0002693400000000 ] - [ -0.0001638200000000, -0.0000507700000000, -0.0000305900000000 ] - [ -0.0000419000000000, -0.0000495900000000, 0.0002732000000000 ] - [ 0.0001563500000000, -0.0048420600000000, 0.0000146700000000 ] - [ 0.0001176600000000, 0.0000540400000000, 0.0000753400000000 ] - [ 0.0001175000000000, -0.0000203300000000, -0.0000749800000000 ] - [ 0.0001174200000000, 0.0000063100000000, -0.0000757400000000 ] - [ -0.0001516500000000, 0.0000237300000000, -0.0000063300000000 ] - [ -0.0000828700000000, 0.0000235400000000, -0.0001455400000000 ] - [ -0.0002444100000000, 0.0002225300000000, -0.0002106900000000 ] - [ 0.0000053900000000, 0.0002177800000000, 0.0003530800000000 ] - [ -0.0005320900000000, 0.0204015500000000, -0.0005694400000000 ] - [ -0.0006942800000000, -0.0005023600000000, -0.0003083700000000 ] - [ -0.0006907800000000, -0.0000202400000000, 0.0003078200000000 ] - [ -0.0006957300000000, -0.0000470600000000, 0.0003098700000000 ] - [ 0.0010435800000000, 0.0000262200000000, 0.0000984100000000 ] - [ 0.0003572400000000, 0.0000228200000000, 0.0005165900000000 ] - [ 0.0007543100000000, -0.0000328100000000, -0.0003757300000000 ] - [ 0.0006359000000000, -0.0000385200000000, -0.0002550700000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002045400000000, 0.0000000000000000, 0.0001029000000000 ] - [ 0.0002006200000000, 0.0000000000000000, -0.0000606700000000 ] - [ 0.0013706300000000, 0.0000000000000000, 0.0014972500000000 ] - [ 0.0004523100000000, 0.0000000000000000, 0.0003744200000000 ] - [ -0.0002129800000000, 0.0000880800000000, -0.0003275200000000 ] - [ -0.0002129800000000, -0.0000880800000000, -0.0003275200000000 ] - [ 0.0001930300000000, -0.0003761800000000, 0.0000755300000000 ] - [ 0.0001930300000000, 0.0003761800000000, 0.0000755300000000 ] - [ 0.0004548900000000, 0.0000000000000000, -0.0028109600000000 ] - [ 0.0000372000000000, 0.0000000000000000, -0.0000283100000000 ] - [ 0.0038945300000000, 0.0000000000000000, 0.0025328300000000 ] - [ -0.0002112200000000, 0.0000000000000000, 0.0001560800000000 ] - [ 0.0000136500000000, -0.0001822000000000, -0.0002075300000000 ] - [ 0.0000136500000000, 0.0001822000000000, -0.0002075300000000 ] - [ -0.0007955800000000, 0.0009057900000000, 0.0008822000000000 ] - [ -0.0007955800000000, -0.0009057900000000, 0.0008822000000000 ] - [ 0.0066370500000000, 0.0000000000000000, 0.0116562700000000 ] - [ -0.0001428200000000, 0.0000000000000000, -0.0001967700000000 ] - [ 0.0001985700000000, 0.0000000000000000, -0.0001763600000000 ] - [ -0.0000384200000000, 0.0000000000000000, -0.0001085000000000 ] - [ 0.0001648900000000, -0.0001996600000000, 0.0004402500000000 ] - [ 0.0001648900000000, 0.0001996600000000, 0.0004402500000000 ] - [ -0.0004718600000000, -0.0008637100000000, 0.0000989700000000 ] - [ -0.0004718600000000, 0.0008637100000000, 0.0000989700000000 ] - [ -0.0000105000000000, 0.0000730400000000, 0.0002257900000000 ] - [ 0.0005421000000000, -0.0002382700000000, -0.0020349500000000 ] - [ -0.0001525200000000, 0.0003031000000000, -0.0000365900000000 ] - [ -0.0000045500000000, -0.0000487400000000, -0.0001717300000000 ] - [ -0.0000839900000000, 0.0002388000000000, -0.0002699400000000 ] - [ -0.0003420800000000, 0.0005435500000000, -0.0005227400000000 ] - [ -0.0001254400000000, -0.0001801300000000, 0.0001452800000000 ] - [ 0.0000240000000000, -0.0000191500000000, 0.0000994800000000 ] - [ -0.0000839900000000, -0.0002388000000000, -0.0002699400000000 ] - [ -0.0003420800000000, -0.0005435500000000, -0.0005227400000000 ] - [ -0.0001254400000000, 0.0001801300000000, 0.0001452800000000 ] - [ 0.0000240000000000, 0.0000191500000000, 0.0000994800000000 ] - [ 0.0005421000000000, 0.0002382700000000, -0.0020349500000000 ] - [ -0.0000105000000000, -0.0000730400000000, 0.0002257900000000 ] - [ -0.0000045500000000, 0.0000487400000000, -0.0001717300000000 ] - [ -0.0001525200000000, -0.0003031000000000, -0.0000365900000000 ] - [ -0.0007147800000000, -0.0002815100000000, 0.0011274900000000 ] - [ 0.0003766900000000, -0.0002104300000000, 0.0000392300000000 ] - [ 0.0000432300000000, -0.0001129500000000, 0.0001425700000000 ] - [ 0.0003476000000000, 0.0001785300000000, -0.0000133400000000 ] - [ -0.0013722500000000, -0.0011286700000000, -0.0002945900000000 ] - [ -0.0002561500000000, -0.0003246700000000, -0.0000030000000000 ] - [ -0.0004545000000000, 0.0002459200000000, 0.0000040200000000 ] - [ -0.0003675300000000, 0.0000864000000000, -0.0001245700000000 ] - [ -0.0002561500000000, 0.0003246700000000, -0.0000030000000000 ] - [ -0.0013722500000000, 0.0011286700000000, -0.0002945900000000 ] - [ -0.0003675300000000, -0.0000864000000000, -0.0001245700000000 ] - [ -0.0004545000000000, -0.0002459200000000, 0.0000040200000000 ] - [ -0.0007147800000000, 0.0002815100000000, 0.0011274900000000 ] - [ 0.0003766900000000, 0.0002104300000000, 0.0000392300000000 ] - [ 0.0000432300000000, 0.0001129500000000, 0.0001425700000000 ] - [ 0.0003476000000000, -0.0001785300000000, -0.0000133400000000 ] - [ 0.0500370600000000, 0.0000000000000000, -0.1182595100000000 ] - [ 0.0001775800000000, 0.0000000000000000, 0.0000095100000000 ] - [ 0.0001541400000000, 0.0000000000000000, -0.0002124000000000 ] - [ 0.0000814000000000, 0.0000000000000000, -0.0001273800000000 ] - [ 0.0000083800000000, 0.0001458300000000, 0.0000051100000000 ] - [ 0.0000083800000000, -0.0001458300000000, 0.0000051100000000 ] - [ 0.0001990000000000, 0.0001506400000000, 0.0005812900000000 ] - [ 0.0001990000000000, -0.0001506400000000, 0.0005812900000000 ] - [ -0.0121322600000000, 0.0000000000000000, 0.0145236500000000 ] - [ 0.0001494100000000, 0.0000000000000000, -0.0000040500000000 ] - [ 0.0000863400000000, 0.0000000000000000, -0.0002969500000000 ] - [ 0.0000932700000000, 0.0000000000000000, -0.0001296400000000 ] - [ -0.0002002500000000, -0.0000333700000000, 0.0000478200000000 ] - [ -0.0002002500000000, 0.0000333700000000, 0.0000478200000000 ] - [ 0.0001826400000000, -0.0002976800000000, 0.0007212600000000 ] - [ 0.0001826400000000, 0.0002976800000000, 0.0007212600000000 ] - [ -0.0422090000000000, 0.0000000000000000, 0.0867579700000000 ] - [ -0.0007542100000000, 0.0000000000000000, -0.0005854900000000 ] - [ -0.0020808300000000, 0.0000000000000000, 0.0008561400000000 ] - [ -0.0006837900000000, 0.0000000000000000, 0.0002655100000000 ] - [ -0.0001931400000000, -0.0000767000000000, 0.0010619900000000 ] - [ -0.0001931400000000, 0.0000767000000000, 0.0010619900000000 ] - [ 0.0008789600000000, -0.0002760800000000, 0.0004404200000000 ] - [ 0.0008789600000000, 0.0002760800000000, 0.0004404200000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006742100000000, 0.0000000000000000, -0.0002442300000000 ] - [ 0.0002535700000000, 0.0000000000000000, -0.0000973700000000 ] - [ -0.0009316600000000, 0.0000000000000000, -0.0013374200000000 ] - [ -0.0000012900000000, 0.0000000000000000, -0.0002159400000000 ] - [ -0.0002477000000000, -0.0000904500000000, 0.0004900100000000 ] - [ -0.0002477000000000, 0.0000904500000000, 0.0004900100000000 ] - [ -0.0006430800000000, 0.0003720900000000, -0.0002391600000000 ] - [ -0.0006430800000000, -0.0003720900000000, -0.0002391600000000 ] - [ -0.0004198200000000, 0.0000000000000000, 0.0027575400000000 ] - [ 0.0000006100000000, 0.0000000000000000, -0.0000292700000000 ] - [ -0.0038144100000000, 0.0000000000000000, -0.0025140000000000 ] - [ 0.0002486500000000, 0.0000000000000000, -0.0000937400000000 ] - [ -0.0000512000000000, 0.0001832600000000, 0.0002658300000000 ] - [ -0.0000512000000000, -0.0001832600000000, 0.0002658300000000 ] - [ 0.0007478900000000, -0.0008901600000000, -0.0009715400000000 ] - [ 0.0007478900000000, 0.0008901600000000, -0.0009715400000000 ] - [ -0.0070743600000000, 0.0000000000000000, -0.0123784500000000 ] - [ 0.0000736000000000, 0.0000000000000000, -0.0000830600000000 ] - [ -0.0002674400000000, 0.0000000000000000, 0.0004537000000000 ] - [ -0.0000304900000000, 0.0000000000000000, 0.0003861900000000 ] - [ -0.0000899200000000, 0.0002031100000000, -0.0001605400000000 ] - [ -0.0000899200000000, -0.0002031100000000, -0.0001605400000000 ] - [ 0.0005336800000000, 0.0008747500000000, -0.0003707000000000 ] - [ 0.0005336800000000, -0.0008747500000000, -0.0003707000000000 ] - [ -0.0000072200000000, -0.0000000400000000, 0.0001349300000000 ] - [ -0.0005579800000000, 0.0003023700000000, 0.0023618500000000 ] - [ 0.0001331300000000, -0.0003746400000000, -0.0003213500000000 ] - [ -0.0000139900000000, -0.0000230000000000, -0.0001875400000000 ] - [ 0.0001035600000000, -0.0001681500000000, -0.0000898700000000 ] - [ 0.0003644800000000, -0.0004768300000000, 0.0001653900000000 ] - [ 0.0001458000000000, 0.0001107100000000, 0.0002151800000000 ] - [ -0.0000042600000000, -0.0000516600000000, 0.0002608100000000 ] - [ 0.0001035600000000, 0.0001681500000000, -0.0000898700000000 ] - [ 0.0003644800000000, 0.0004768300000000, 0.0001653900000000 ] - [ 0.0001458000000000, -0.0001107100000000, 0.0002151800000000 ] - [ -0.0000042600000000, 0.0000516600000000, 0.0002608100000000 ] - [ -0.0005579800000000, -0.0003023700000000, 0.0023618500000000 ] - [ -0.0000072200000000, 0.0000000400000000, 0.0001349300000000 ] - [ -0.0000139900000000, 0.0000230000000000, -0.0001875400000000 ] - [ 0.0001331300000000, 0.0003746400000000, -0.0003213500000000 ] - [ 0.0013820500000000, -0.0000924700000000, -0.0011083500000000 ] - [ 0.0003025100000000, -0.0001588100000000, -0.0000206700000000 ] - [ 0.0006346700000000, 0.0004802900000000, -0.0001596200000000 ] - [ 0.0003302000000000, 0.0001885400000000, -0.0000039600000000 ] - [ 0.0006968200000000, 0.0007671100000000, 0.0002835900000000 ] - [ -0.0004216700000000, -0.0000414900000000, -0.0000153600000000 ] - [ -0.0002226300000000, 0.0001202100000000, 0.0000147000000000 ] - [ -0.0003072700000000, 0.0002814400000000, 0.0001427200000000 ] - [ -0.0004216700000000, 0.0000414900000000, -0.0000153600000000 ] - [ 0.0006968200000000, -0.0007671100000000, 0.0002835900000000 ] - [ -0.0003072700000000, -0.0002814400000000, 0.0001427200000000 ] - [ -0.0002226300000000, -0.0001202100000000, 0.0000147000000000 ] - [ 0.0013820500000000, 0.0000924700000000, -0.0011083500000000 ] - [ 0.0003025100000000, 0.0001588100000000, -0.0000206700000000 ] - [ 0.0006346700000000, -0.0004802900000000, -0.0001596200000000 ] - [ 0.0003302000000000, -0.0001885400000000, -0.0000039600000000 ] - [ -0.0465882200000000, 0.0000000000000000, 0.1158178900000000 ] - [ 0.0000245600000000, 0.0000000000000000, 0.0002387100000000 ] - [ 0.0000470300000000, 0.0000000000000000, -0.0000381800000000 ] - [ 0.0001212500000000, 0.0000000000000000, -0.0001198900000000 ] - [ -0.0002159200000000, -0.0001471000000000, -0.0002466800000000 ] - [ -0.0002159200000000, 0.0001471000000000, -0.0002466800000000 ] - [ -0.0004059100000000, -0.0001529100000000, -0.0003388200000000 ] - [ -0.0004059100000000, 0.0001529100000000, -0.0003388200000000 ] - [ 0.0122953200000000, 0.0000000000000000, -0.0142448200000000 ] - [ 0.0000847300000000, 0.0000000000000000, 0.0001556500000000 ] - [ 0.0001451100000000, 0.0000000000000000, 0.0001390000000000 ] - [ 0.0001410000000000, 0.0000000000000000, -0.0000227400000000 ] - [ -0.0000359700000000, 0.0000346900000000, -0.0001957200000000 ] - [ -0.0000359700000000, -0.0000346900000000, -0.0001957200000000 ] - [ -0.0004217800000000, 0.0003016200000000, -0.0005784000000000 ] - [ -0.0004217800000000, -0.0003016200000000, -0.0005784000000000 ] - [ 0.0380545900000000, 0.0000000000000000, -0.0842330700000000 ] - [ -0.0006339600000000, 0.0000000000000000, -0.0000343200000000 ] - [ 0.0006858500000000, 0.0000000000000000, -0.0002394200000000 ] - [ -0.0007071500000000, 0.0000000000000000, 0.0003537800000000 ] - [ 0.0015747300000000, 0.0000625300000000, -0.0004400000000000 ] - [ 0.0015747300000000, -0.0000625300000000, -0.0004400000000000 ] - [ 0.0005063100000000, 0.0002946100000000, -0.0010749700000000 ] - [ 0.0005063100000000, -0.0002946100000000, -0.0010749700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005645600000000, 0.0000000000000000, -0.0002561600000000 ] - [ 0.0002155500000000, 0.0000000000000000, -0.0001682200000000 ] - [ 0.0026780700000000, 0.0000000000000000, 0.0002698700000000 ] - [ 0.0002175900000000, 0.0000000000000000, -0.0000907500000000 ] - [ -0.0002212900000000, 0.0000291500000000, 0.0003685000000000 ] - [ -0.0002212900000000, -0.0000291500000000, 0.0003685000000000 ] - [ -0.0002038400000000, -0.0001837000000000, 0.0002143500000000 ] - [ -0.0002038400000000, 0.0001837000000000, 0.0002143500000000 ] - [ -0.0005922000000000, 0.0000000000000000, -0.0027273600000000 ] - [ 0.0000113700000000, 0.0000000000000000, -0.0000900500000000 ] - [ -0.0007018000000000, 0.0000000000000000, -0.0008230300000000 ] - [ 0.0000715200000000, 0.0000000000000000, -0.0000535000000000 ] - [ -0.0000446200000000, 0.0001479700000000, 0.0002002600000000 ] - [ -0.0000446200000000, -0.0001479700000000, 0.0002002600000000 ] - [ -0.0000256900000000, -0.0005520500000000, -0.0003857400000000 ] - [ -0.0000256900000000, 0.0005520500000000, -0.0003857400000000 ] - [ 0.0007448100000000, 0.0000000000000000, 0.0008591800000000 ] - [ 0.0000443400000000, 0.0000000000000000, -0.0000136000000000 ] - [ -0.0001347800000000, 0.0000000000000000, 0.0004410900000000 ] - [ -0.0000734700000000, 0.0000000000000000, 0.0002959100000000 ] - [ 0.0000012800000000, 0.0001866400000000, -0.0000977300000000 ] - [ 0.0000012800000000, -0.0001866400000000, -0.0000977300000000 ] - [ 0.0000790000000000, 0.0004909200000000, -0.0009761400000000 ] - [ 0.0000790000000000, -0.0004909200000000, -0.0009761400000000 ] - [ 0.0000830300000000, 0.0001509500000000, 0.0002014900000000 ] - [ -0.0020089000000000, 0.0000549100000000, 0.0023987000000000 ] - [ 0.0001604800000000, -0.0002764700000000, -0.0003346500000000 ] - [ -0.0000189400000000, -0.0000283500000000, -0.0001885400000000 ] - [ -0.0000543900000000, 0.0000380000000000, -0.0001797000000000 ] - [ 0.0001247200000000, -0.0000976000000000, -0.0000680800000000 ] - [ 0.0001738300000000, 0.0000889800000000, 0.0002456000000000 ] - [ 0.0000143700000000, -0.0000215800000000, 0.0002649600000000 ] - [ -0.0000543900000000, -0.0000380000000000, -0.0001797000000000 ] - [ 0.0001247200000000, 0.0000976000000000, -0.0000680800000000 ] - [ 0.0001738300000000, -0.0000889800000000, 0.0002456000000000 ] - [ 0.0000143700000000, 0.0000215800000000, 0.0002649600000000 ] - [ -0.0020089000000000, -0.0000549100000000, 0.0023987000000000 ] - [ 0.0000830300000000, -0.0001509500000000, 0.0002014900000000 ] - [ -0.0000189400000000, 0.0000283500000000, -0.0001885400000000 ] - [ 0.0001604800000000, 0.0002764700000000, -0.0003346500000000 ] - [ 0.0010589500000000, -0.0003595300000000, -0.0019715600000000 ] - [ 0.0003950700000000, -0.0002570200000000, 0.0000474400000000 ] - [ 0.0012134600000000, 0.0001874300000000, -0.0002985300000000 ] - [ 0.0003204400000000, 0.0001640000000000, 0.0000046000000000 ] - [ -0.0001460800000000, 0.0000256700000000, 0.0001002000000000 ] - [ -0.0003825400000000, -0.0002018800000000, -0.0000339100000000 ] - [ -0.0001893600000000, 0.0000740000000000, 0.0000124600000000 ] - [ -0.0003120300000000, 0.0001687600000000, 0.0000222500000000 ] - [ -0.0003825400000000, 0.0002018800000000, -0.0000339100000000 ] - [ -0.0001460800000000, -0.0000256700000000, 0.0001002000000000 ] - [ -0.0003120300000000, -0.0001687600000000, 0.0000222500000000 ] - [ -0.0001893600000000, -0.0000740000000000, 0.0000124600000000 ] - [ 0.0010589500000000, 0.0003595300000000, -0.0019715600000000 ] - [ 0.0003950700000000, 0.0002570200000000, 0.0000474400000000 ] - [ 0.0012134600000000, -0.0001874300000000, -0.0002985300000000 ] - [ 0.0003204400000000, -0.0001640000000000, 0.0000046000000000 ] - [ 0.0029479200000000, 0.0000000000000000, -0.0120823000000000 ] - [ 0.0000493500000000, 0.0000000000000000, 0.0001559900000000 ] - [ -0.0000000300000000, 0.0000000000000000, -0.0000943100000000 ] - [ 0.0001261100000000, 0.0000000000000000, -0.0000990500000000 ] - [ -0.0000793500000000, -0.0000342500000000, -0.0002043900000000 ] - [ -0.0000793500000000, 0.0000342500000000, -0.0002043900000000 ] - [ -0.0002763800000000, -0.0001251400000000, -0.0001769200000000 ] - [ -0.0002763800000000, 0.0001251400000000, -0.0001769200000000 ] - [ -0.0548061500000000, 0.0000000000000000, 0.0664860700000000 ] - [ 0.0000840300000000, 0.0000000000000000, 0.0001415000000000 ] - [ 0.0001175600000000, 0.0000000000000000, -0.0000028600000000 ] - [ 0.0001472000000000, 0.0000000000000000, -0.0000179300000000 ] - [ -0.0000650200000000, -0.0000016400000000, -0.0001711300000000 ] - [ -0.0000650200000000, 0.0000016400000000, -0.0001711300000000 ] - [ -0.0003583500000000, 0.0000957100000000, -0.0002991600000000 ] - [ -0.0003583500000000, -0.0000957100000000, -0.0002991600000000 ] - [ 0.0475656900000000, 0.0000000000000000, -0.0471180500000000 ] - [ -0.0008235800000000, 0.0000000000000000, -0.0002739300000000 ] - [ 0.0008070500000000, 0.0000000000000000, -0.0000778000000000 ] - [ -0.0006612300000000, 0.0000000000000000, 0.0003302200000000 ] - [ 0.0008269100000000, -0.0000586100000000, 0.0001103400000000 ] - [ 0.0008269100000000, 0.0000586100000000, 0.0001103400000000 ] - [ 0.0006355100000000, -0.0000595200000000, -0.0013004200000000 ] - [ 0.0006355100000000, 0.0000595200000000, -0.0013004200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000628500000000, 0.0000000000000000, 0.0001128300000000 ] - [ 0.0002434100000000, 0.0000000000000000, 0.0000093400000000 ] - [ -0.0023455600000000, 0.0000000000000000, -0.0001851400000000 ] - [ 0.0002376500000000, 0.0000000000000000, 0.0002518000000000 ] - [ -0.0002323300000000, -0.0000290200000000, -0.0002084300000000 ] - [ -0.0002323300000000, 0.0000290200000000, -0.0002084300000000 ] - [ -0.0002515900000000, 0.0001813500000000, -0.0003739700000000 ] - [ -0.0002515900000000, -0.0001813500000000, -0.0003739700000000 ] - [ 0.0006597600000000, 0.0000000000000000, 0.0026411400000000 ] - [ 0.0000240900000000, 0.0000000000000000, 0.0000298900000000 ] - [ 0.0007543900000000, 0.0000000000000000, 0.0008877500000000 ] - [ -0.0000340900000000, 0.0000000000000000, 0.0001168100000000 ] - [ 0.0000014900000000, -0.0001493100000000, -0.0001429100000000 ] - [ 0.0000014900000000, 0.0001493100000000, -0.0001429100000000 ] - [ -0.0000133500000000, 0.0005607000000000, 0.0003150100000000 ] - [ -0.0000133500000000, -0.0005607000000000, 0.0003150100000000 ] - [ -0.0008248000000000, 0.0000000000000000, -0.0011600500000000 ] - [ -0.0001138100000000, 0.0000000000000000, -0.0002644400000000 ] - [ 0.0000672100000000, 0.0000000000000000, -0.0001646700000000 ] - [ 0.0000030100000000, 0.0000000000000000, -0.0000181200000000 ] - [ 0.0000747600000000, -0.0001880700000000, 0.0003782800000000 ] - [ 0.0000747600000000, 0.0001880700000000, 0.0003782800000000 ] - [ -0.0000304800000000, -0.0004814400000000, 0.0006943700000000 ] - [ -0.0000304800000000, 0.0004814400000000, 0.0006943700000000 ] - [ -0.0001016500000000, -0.0000792300000000, 0.0001587100000000 ] - [ 0.0019784900000000, 0.0000137000000000, -0.0020332000000000 ] - [ -0.0001869400000000, 0.0002122500000000, -0.0000191000000000 ] - [ -0.0000001200000000, -0.0000427900000000, -0.0001705200000000 ] - [ 0.0000721600000000, 0.0000355100000000, -0.0001806000000000 ] - [ -0.0001052500000000, 0.0001693000000000, -0.0002916100000000 ] - [ -0.0001534300000000, -0.0001574200000000, 0.0001100200000000 ] - [ 0.0000041600000000, -0.0000497400000000, 0.0000946500000000 ] - [ 0.0000721600000000, -0.0000355100000000, -0.0001806000000000 ] - [ -0.0001052500000000, -0.0001693000000000, -0.0002916100000000 ] - [ -0.0001534300000000, 0.0001574200000000, 0.0001100200000000 ] - [ 0.0000041600000000, 0.0000497400000000, 0.0000946500000000 ] - [ 0.0019784900000000, -0.0000137000000000, -0.0020332000000000 ] - [ -0.0001016500000000, 0.0000792300000000, 0.0001587100000000 ] - [ -0.0000001200000000, 0.0000427900000000, -0.0001705200000000 ] - [ -0.0001869400000000, -0.0002122500000000, -0.0000191000000000 ] - [ -0.0003771200000000, -0.0000098500000000, 0.0019600300000000 ] - [ 0.0002838200000000, -0.0001116700000000, -0.0000287100000000 ] - [ -0.0005581700000000, 0.0001806800000000, 0.0002891600000000 ] - [ 0.0003576100000000, 0.0002036700000000, -0.0000221200000000 ] - [ -0.0005347100000000, -0.0003954700000000, -0.0001179300000000 ] - [ -0.0002966500000000, -0.0001669900000000, 0.0000154100000000 ] - [ -0.0004861700000000, 0.0002906800000000, 0.0000054300000000 ] - [ -0.0003650600000000, 0.0001971400000000, -0.0000049200000000 ] - [ -0.0002966500000000, 0.0001669900000000, 0.0000154100000000 ] - [ -0.0005347100000000, 0.0003954700000000, -0.0001179300000000 ] - [ -0.0003650600000000, -0.0001971400000000, -0.0000049200000000 ] - [ -0.0004861700000000, -0.0002906800000000, 0.0000054300000000 ] - [ -0.0003771200000000, 0.0000098500000000, 0.0019600300000000 ] - [ 0.0002838200000000, 0.0001116700000000, -0.0000287100000000 ] - [ -0.0005581700000000, -0.0001806800000000, 0.0002891600000000 ] - [ 0.0003576100000000, -0.0002036700000000, -0.0000221200000000 ] - [ -0.0027483000000000, 0.0000000000000000, 0.0123442500000000 ] - [ 0.0001531700000000, 0.0000000000000000, 0.0000910400000000 ] - [ 0.0002069200000000, 0.0000000000000000, -0.0001531600000000 ] - [ 0.0000774000000000, 0.0000000000000000, -0.0001469700000000 ] - [ -0.0001245400000000, 0.0000343400000000, -0.0000400300000000 ] - [ -0.0001245400000000, -0.0000343400000000, -0.0000400300000000 ] - [ 0.0000740700000000, 0.0001245300000000, 0.0004268300000000 ] - [ 0.0000740700000000, -0.0001245300000000, 0.0004268300000000 ] - [ 0.0550187700000000, 0.0000000000000000, -0.0647201700000000 ] - [ 0.0001497400000000, 0.0000000000000000, 0.0000116100000000 ] - [ 0.0001155800000000, 0.0000000000000000, -0.0001552700000000 ] - [ 0.0000869700000000, 0.0000000000000000, -0.0001346600000000 ] - [ -0.0001691900000000, 0.0000017500000000, 0.0000196400000000 ] - [ -0.0001691900000000, -0.0000017500000000, 0.0000196400000000 ] - [ 0.0001244300000000, -0.0000963300000000, 0.0004532800000000 ] - [ 0.0001244300000000, 0.0000963300000000, 0.0004532800000000 ] - [ -0.0487323300000000, 0.0000000000000000, 0.0450153500000000 ] - [ -0.0005636200000000, 0.0000000000000000, -0.0003484200000000 ] - [ -0.0022312400000000, 0.0000000000000000, 0.0007089000000000 ] - [ -0.0007290300000000, 0.0000000000000000, 0.0002894500000000 ] - [ 0.0005590400000000, 0.0000572100000000, 0.0005101100000000 ] - [ 0.0005590400000000, -0.0000572100000000, 0.0005101100000000 ] - [ 0.0007505000000000, 0.0000607500000000, 0.0006735800000000 ] - [ 0.0007505000000000, -0.0000607500000000, 0.0006735800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002227100000000, -0.0004751800000000, -0.0000761500000000 ] - [ 0.0002276800000000, 0.0000721400000000, -0.0000759800000000 ] - [ 0.0002262000000000, -0.0008047200000000, 0.0000953800000000 ] - [ 0.0002297600000000, 0.0001302800000000, 0.0000824700000000 ] - [ -0.0002035100000000, 0.0000110400000000, 0.0000253900000000 ] - [ -0.0002544600000000, 0.0000118900000000, 0.0001351900000000 ] - [ -0.0002611700000000, 0.0000906100000000, -0.0002549900000000 ] - [ -0.0001935200000000, 0.0000882000000000, 0.0000903400000000 ] - [ 0.0000388100000000, -0.0017895000000000, -0.0000843700000000 ] - [ 0.0000220700000000, 0.0000802900000000, -0.0000313200000000 ] - [ 0.0000300000000000, -0.0004114100000000, 0.0000410200000000 ] - [ 0.0000175300000000, 0.0000964800000000, 0.0000325400000000 ] - [ -0.0000660300000000, 0.0000156100000000, 0.0000331800000000 ] - [ 0.0000242300000000, 0.0000159700000000, 0.0000216300000000 ] - [ 0.0000366600000000, 0.0004715300000000, -0.0000589600000000 ] - [ -0.0000766000000000, 0.0004557200000000, -0.0000025400000000 ] - [ -0.0000418700000000, -0.0004612200000000, -0.0001488500000000 ] - [ -0.0000361500000000, 0.0001127800000000, -0.0001400300000000 ] - [ -0.0000321100000000, -0.0001116300000000, 0.0001369000000000 ] - [ -0.0000348900000000, 0.0000882200000000, 0.0001375100000000 ] - [ 0.0000640900000000, 0.0000216500000000, 0.0002032900000000 ] - [ 0.0000105500000000, 0.0000227400000000, 0.0000774200000000 ] - [ 0.0000093000000000, 0.0004508200000000, 0.0001113000000000 ] - [ 0.0000651000000000, 0.0004057400000000, -0.0003815500000000 ] - [ -0.0001977900000000, -0.0001097000000000, 0.0000930100000000 ] - [ -0.0015900800000000, -0.0006209600000000, 0.0030939400000000 ] - [ -0.0000414500000000, 0.0000044700000000, -0.0001508200000000 ] - [ 0.0000208400000000, -0.0000590300000000, -0.0001956800000000 ] - [ 0.0000397200000000, 0.0000395500000000, -0.0001855800000000 ] - [ 0.0000601100000000, -0.0000449200000000, -0.0001053100000000 ] - [ -0.0000515000000000, -0.0000102800000000, 0.0001491500000000 ] - [ -0.0000204900000000, -0.0000472300000000, 0.0001996900000000 ] - [ -0.0000186100000000, -0.0000311000000000, -0.0001742100000000 ] - [ -0.0000409500000000, -0.0001169900000000, -0.0002557400000000 ] - [ 0.0000710700000000, 0.0000629300000000, 0.0002117800000000 ] - [ 0.0000399600000000, 0.0000240000000000, 0.0001578800000000 ] - [ 0.0015875900000000, -0.0007002100000000, -0.0027634000000000 ] - [ 0.0001764500000000, -0.0001782600000000, 0.0002653700000000 ] - [ -0.0000396500000000, 0.0000125600000000, -0.0001641400000000 ] - [ 0.0000189800000000, 0.0000708600000000, -0.0002060500000000 ] - [ -0.0011098600000000, -0.0009471800000000, 0.0025238100000000 ] - [ 0.0004959100000000, -0.0003157700000000, 0.0001144300000000 ] - [ 0.0001459500000000, 0.0002489800000000, 0.0000311100000000 ] - [ 0.0003058900000000, 0.0001437900000000, 0.0000165400000000 ] - [ -0.0004503100000000, -0.0002831500000000, -0.0000371100000000 ] - [ -0.0003639200000000, -0.0001988500000000, -0.0000232300000000 ] - [ -0.0003264500000000, 0.0001565000000000, 0.0000196900000000 ] - [ -0.0003288700000000, 0.0001776800000000, 0.0000278300000000 ] - [ -0.0003136100000000, 0.0001682700000000, 0.0000051300000000 ] - [ -0.0002315500000000, 0.0000874600000000, 0.0000177900000000 ] - [ -0.0003490000000000, -0.0001898800000000, -0.0000108500000000 ] - [ -0.0003530300000000, -0.0002121600000000, -0.0000015300000000 ] - [ 0.0018008200000000, -0.0005883100000000, -0.0025297800000000 ] - [ 0.0001833800000000, 0.0000522800000000, -0.0000967900000000 ] - [ 0.0005296200000000, -0.0001135500000000, -0.0000482300000000 ] - [ 0.0003727300000000, -0.0002235400000000, -0.0000346300000000 ] - [ 0.0000628800000000, -0.0048423700000000, 0.0001835300000000 ] - [ 0.0001018300000000, 0.0000542900000000, 0.0001227000000000 ] - [ 0.0001023000000000, -0.0000201900000000, -0.0001238900000000 ] - [ 0.0001014100000000, 0.0000061700000000, -0.0001238700000000 ] - [ -0.0000806500000000, 0.0000240600000000, -0.0001563200000000 ] - [ -0.0001230000000000, 0.0000231700000000, -0.0000888500000000 ] - [ -0.0000440000000000, 0.0002229000000000, 0.0004275800000000 ] - [ -0.0001557900000000, 0.0002174000000000, -0.0001724800000000 ] - [ 0.0002943400000000, -0.0109750400000000, -0.0002113100000000 ] - [ 0.0001171000000000, 0.0000501300000000, 0.0000760200000000 ] - [ 0.0001163700000000, -0.0000247400000000, -0.0000791800000000 ] - [ 0.0001170000000000, 0.0000085200000000, -0.0000767600000000 ] - [ -0.0001184900000000, 0.0000051400000000, -0.0000609100000000 ] - [ -0.0001160700000000, 0.0000047500000000, -0.0000906000000000 ] - [ -0.0000195400000000, -0.0000178700000000, 0.0002411700000000 ] - [ -0.0002109300000000, -0.0000171900000000, -0.0000831000000000 ] - [ -0.0008706400000000, 0.0204188100000000, -0.0000249300000000 ] - [ -0.0006915200000000, -0.0004748200000000, -0.0003107800000000 ] - [ -0.0007033900000000, 0.0001372400000000, 0.0003116600000000 ] - [ -0.0006941000000000, -0.0000315000000000, 0.0003088100000000 ] - [ 0.0006124700000000, 0.0000488900000000, 0.0004706300000000 ] - [ 0.0007711700000000, 0.0000488700000000, 0.0001504400000000 ] - [ 0.0006416100000000, 0.0001472800000000, -0.0001569700000000 ] - [ 0.0007433700000000, 0.0001397900000000, -0.0004455300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006323000000000, 0.0000000000000000, 0.0008483900000000 ] - [ 0.0002028000000000, 0.0000000000000000, 0.0001156500000000 ] - [ 0.0020532900000000, 0.0000000000000000, 0.0031240800000000 ] - [ 0.0003262600000000, 0.0000000000000000, 0.0003813900000000 ] - [ -0.0003448300000000, -0.0000140800000000, -0.0003446800000000 ] - [ -0.0003448300000000, 0.0000140800000000, -0.0003446800000000 ] - [ -0.0001658200000000, 0.0000314700000000, -0.0002735000000000 ] - [ -0.0001658200000000, -0.0000314700000000, -0.0002735000000000 ] - [ -0.0040464800000000, 0.0000000000000000, 0.0103108500000000 ] - [ 0.0000533500000000, 0.0000000000000000, 0.0000717000000000 ] - [ 0.0016159800000000, 0.0000000000000000, 0.0014571200000000 ] - [ -0.0000918400000000, 0.0000000000000000, 0.0001293600000000 ] - [ 0.0001228900000000, -0.0002266000000000, -0.0002547700000000 ] - [ 0.0001228900000000, 0.0002266000000000, -0.0002547700000000 ] - [ -0.0003111900000000, 0.0011591000000000, 0.0000846000000000 ] - [ -0.0003111900000000, -0.0011591000000000, 0.0000846000000000 ] - [ -0.0015941600000000, 0.0000000000000000, -0.0018928600000000 ] - [ -0.0001552000000000, 0.0000000000000000, -0.0003333000000000 ] - [ 0.0002018100000000, 0.0000000000000000, -0.0002812900000000 ] - [ 0.0000101100000000, 0.0000000000000000, -0.0001184900000000 ] - [ 0.0002879300000000, -0.0001967800000000, 0.0005051400000000 ] - [ 0.0002879300000000, 0.0001967800000000, 0.0005051400000000 ] - [ -0.0009593400000000, -0.0008223500000000, 0.0009721300000000 ] - [ -0.0009593400000000, 0.0008223500000000, 0.0009721300000000 ] - [ -0.0000275600000000, 0.0000477600000000, 0.0002128600000000 ] - [ -0.0006880400000000, 0.0002514500000000, 0.0009573800000000 ] - [ -0.0001753800000000, 0.0003724600000000, 0.0000572300000000 ] - [ 0.0000011000000000, -0.0000465600000000, -0.0001584000000000 ] - [ 0.0000107400000000, 0.0001243700000000, -0.0002287500000000 ] - [ -0.0001991900000000, 0.0003401900000000, -0.0004493800000000 ] - [ -0.0000718200000000, -0.0003771400000000, 0.0003748100000000 ] - [ 0.0000347000000000, -0.0000255800000000, 0.0000545200000000 ] - [ 0.0000107400000000, -0.0001243700000000, -0.0002287500000000 ] - [ -0.0001991900000000, -0.0003401900000000, -0.0004493800000000 ] - [ -0.0000718200000000, 0.0003771400000000, 0.0003748100000000 ] - [ 0.0000347000000000, 0.0000255800000000, 0.0000545200000000 ] - [ -0.0006880400000000, -0.0002514500000000, 0.0009573800000000 ] - [ -0.0000275600000000, -0.0000477600000000, 0.0002128600000000 ] - [ 0.0000011000000000, 0.0000465600000000, -0.0001584000000000 ] - [ -0.0001753800000000, -0.0003724600000000, 0.0000572300000000 ] - [ 0.0008696300000000, 0.0000481900000000, -0.0021547900000000 ] - [ 0.0003644600000000, -0.0002090200000000, 0.0000332200000000 ] - [ -0.0002443800000000, -0.0000968300000000, 0.0001939300000000 ] - [ 0.0003606500000000, 0.0001901900000000, -0.0000086600000000 ] - [ -0.0007832400000000, -0.0006443500000000, -0.0001948700000000 ] - [ -0.0002670200000000, -0.0002215300000000, 0.0000097200000000 ] - [ -0.0005832400000000, 0.0003222400000000, 0.0000346900000000 ] - [ -0.0003748100000000, 0.0001815000000000, -0.0000640500000000 ] - [ -0.0002670200000000, 0.0002215300000000, 0.0000097200000000 ] - [ -0.0007832400000000, 0.0006443500000000, -0.0001948700000000 ] - [ -0.0003748100000000, -0.0001815000000000, -0.0000640500000000 ] - [ -0.0005832400000000, -0.0003222400000000, 0.0000346900000000 ] - [ 0.0008696300000000, -0.0000481900000000, -0.0021547900000000 ] - [ 0.0003644600000000, 0.0002090200000000, 0.0000332200000000 ] - [ -0.0002443800000000, 0.0000968300000000, 0.0001939300000000 ] - [ 0.0003606500000000, -0.0001901900000000, -0.0000086600000000 ] - [ -0.0122593800000000, 0.0000000000000000, 0.0144405900000000 ] - [ 0.0001417400000000, 0.0000000000000000, 0.0000432300000000 ] - [ 0.0001484200000000, 0.0000000000000000, -0.0003412000000000 ] - [ 0.0000546300000000, 0.0000000000000000, -0.0001768800000000 ] - [ -0.0001097800000000, 0.0000696300000000, 0.0000000800000000 ] - [ -0.0001097800000000, -0.0000696300000000, 0.0000000800000000 ] - [ 0.0002554900000000, 0.0002843600000000, 0.0007748500000000 ] - [ 0.0002554900000000, -0.0002843600000000, 0.0007748500000000 ] - [ 0.0643617300000000, 0.0000000000000000, -0.1249190000000000 ] - [ 0.0001823000000000, 0.0000000000000000, -0.0000407200000000 ] - [ 0.0000394600000000, 0.0000000000000000, -0.0004979400000000 ] - [ 0.0000580800000000, 0.0000000000000000, -0.0001933400000000 ] - [ -0.0002125800000000, 0.0000156800000000, 0.0001301700000000 ] - [ -0.0002125800000000, -0.0000156800000000, 0.0001301700000000 ] - [ 0.0002606400000000, -0.0001631900000000, 0.0007482300000000 ] - [ 0.0002606400000000, 0.0001631900000000, 0.0007482300000000 ] - [ -0.0427302700000000, 0.0000000000000000, 0.0912941500000000 ] - [ -0.0006414800000000, 0.0000000000000000, -0.0005477200000000 ] - [ -0.0027248100000000, 0.0000000000000000, 0.0007826700000000 ] - [ -0.0007470100000000, 0.0000000000000000, 0.0002246500000000 ] - [ 0.0001945900000000, -0.0001157100000000, 0.0008426000000000 ] - [ 0.0001945900000000, 0.0001157100000000, 0.0008426000000000 ] - [ 0.0008419200000000, 0.0007288200000000, 0.0012051400000000 ] - [ 0.0008419200000000, -0.0007288200000000, 0.0012051400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0010704700000000, 0.0000000000000000, -0.0009968100000000 ] - [ 0.0002524400000000, 0.0000000000000000, -0.0002730200000000 ] - [ -0.0016712300000000, 0.0000000000000000, -0.0029793800000000 ] - [ 0.0001249800000000, 0.0000000000000000, -0.0002223600000000 ] - [ -0.0001143000000000, 0.0000126600000000, 0.0005032900000000 ] - [ -0.0001143000000000, -0.0000126600000000, 0.0005032900000000 ] - [ -0.0002917300000000, -0.0000237600000000, 0.0001028100000000 ] - [ -0.0002917300000000, 0.0000237600000000, 0.0001028100000000 ] - [ 0.0038847300000000, 0.0000000000000000, -0.0098454100000000 ] - [ -0.0000166200000000, 0.0000000000000000, -0.0001274100000000 ] - [ -0.0015632600000000, 0.0000000000000000, -0.0013977300000000 ] - [ 0.0001304600000000, 0.0000000000000000, -0.0000625800000000 ] - [ -0.0001611700000000, 0.0002279600000000, 0.0003141000000000 ] - [ -0.0001611700000000, -0.0002279600000000, 0.0003141000000000 ] - [ 0.0002765400000000, -0.0011522700000000, -0.0001541600000000 ] - [ 0.0002765400000000, 0.0011522700000000, -0.0001541600000000 ] - [ 0.0015288600000000, 0.0000000000000000, 0.0015954400000000 ] - [ 0.0000808000000000, 0.0000000000000000, 0.0000537900000000 ] - [ -0.0002710600000000, 0.0000000000000000, 0.0005564500000000 ] - [ -0.0000785500000000, 0.0000000000000000, 0.0003935200000000 ] - [ -0.0002173500000000, 0.0001984600000000, -0.0002259400000000 ] - [ -0.0002173500000000, -0.0001984600000000, -0.0002259400000000 ] - [ 0.0010384700000000, 0.0008274100000000, -0.0012249800000000 ] - [ 0.0010384700000000, -0.0008274100000000, -0.0012249800000000 ] - [ 0.0000066600000000, 0.0000217800000000, 0.0001461400000000 ] - [ 0.0006723000000000, -0.0001856000000000, -0.0005912500000000 ] - [ 0.0001586100000000, -0.0004463700000000, -0.0004163400000000 ] - [ -0.0000200000000000, -0.0000249600000000, -0.0002004700000000 ] - [ 0.0000122000000000, -0.0000572900000000, -0.0001284500000000 ] - [ 0.0002201100000000, -0.0002712300000000, 0.0000908900000000 ] - [ 0.0000902300000000, 0.0002959200000000, -0.0000054500000000 ] - [ -0.0000149800000000, -0.0000463600000000, 0.0003036200000000 ] - [ 0.0000122000000000, 0.0000572900000000, -0.0001284500000000 ] - [ 0.0002201100000000, 0.0002712300000000, 0.0000908900000000 ] - [ 0.0000902300000000, -0.0002959200000000, -0.0000054500000000 ] - [ -0.0000149800000000, 0.0000463600000000, 0.0003036200000000 ] - [ 0.0006723000000000, 0.0001856000000000, -0.0005912500000000 ] - [ 0.0000066600000000, -0.0000217800000000, 0.0001461400000000 ] - [ -0.0000200000000000, 0.0000249600000000, -0.0002004700000000 ] - [ 0.0001586100000000, 0.0004463700000000, -0.0004163400000000 ] - [ -0.0001965300000000, -0.0004235800000000, 0.0022107000000000 ] - [ 0.0003125300000000, -0.0001569100000000, -0.0000158900000000 ] - [ 0.0009290100000000, 0.0004692300000000, -0.0002167500000000 ] - [ 0.0003178300000000, 0.0001772300000000, -0.0000090500000000 ] - [ 0.0001043800000000, 0.0002772600000000, 0.0001781700000000 ] - [ -0.0004102500000000, -0.0001439300000000, -0.0000271000000000 ] - [ -0.0000999300000000, 0.0000489300000000, -0.0000151500000000 ] - [ -0.0003039500000000, 0.0001876800000000, 0.0000810200000000 ] - [ -0.0004102500000000, 0.0001439300000000, -0.0000271000000000 ] - [ 0.0001043800000000, -0.0002772600000000, 0.0001781700000000 ] - [ -0.0003039500000000, -0.0001876800000000, 0.0000810200000000 ] - [ -0.0000999300000000, -0.0000489300000000, -0.0000151500000000 ] - [ -0.0001965300000000, 0.0004235800000000, 0.0022107000000000 ] - [ 0.0003125300000000, 0.0001569100000000, -0.0000158900000000 ] - [ 0.0009290100000000, -0.0004692300000000, -0.0002167500000000 ] - [ 0.0003178300000000, -0.0001772300000000, -0.0000090500000000 ] - [ 0.0125568800000000, 0.0000000000000000, -0.0143269000000000 ] - [ 0.0000616700000000, 0.0000000000000000, 0.0002037100000000 ] - [ 0.0000546100000000, 0.0000000000000000, 0.0000939900000000 ] - [ 0.0001479100000000, 0.0000000000000000, -0.0000703900000000 ] - [ -0.0000952100000000, -0.0000693200000000, -0.0002439800000000 ] - [ -0.0000952100000000, 0.0000693200000000, -0.0002439800000000 ] - [ -0.0004554300000000, -0.0002792700000000, -0.0005241200000000 ] - [ -0.0004554300000000, 0.0002792700000000, -0.0005241200000000 ] - [ -0.0668878300000000, 0.0000000000000000, 0.1280757200000000 ] - [ 0.0000528100000000, 0.0000000000000000, 0.0001926100000000 ] - [ 0.0001925200000000, 0.0000000000000000, 0.0003431400000000 ] - [ 0.0001754500000000, 0.0000000000000000, 0.0000395600000000 ] - [ -0.0000221100000000, -0.0000152700000000, -0.0002818600000000 ] - [ -0.0000221100000000, 0.0000152700000000, -0.0002818600000000 ] - [ -0.0004919200000000, 0.0001619700000000, -0.0005895100000000 ] - [ -0.0004919200000000, -0.0001619700000000, -0.0005895100000000 ] - [ 0.0442417700000000, 0.0000000000000000, -0.0954720800000000 ] - [ -0.0007435400000000, 0.0000000000000000, -0.0000701600000000 ] - [ 0.0013458300000000, 0.0000000000000000, -0.0001754200000000 ] - [ -0.0006432600000000, 0.0000000000000000, 0.0003947800000000 ] - [ 0.0011944000000000, 0.0001162500000000, -0.0002219400000000 ] - [ 0.0011944000000000, -0.0001162500000000, -0.0002219400000000 ] - [ 0.0005481700000000, -0.0007184100000000, -0.0017998900000000 ] - [ 0.0005481700000000, 0.0007184100000000, -0.0017998900000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0029358600000000, 0.0000000000000000, 0.0028562700000000 ] - [ 0.0002871500000000, 0.0000000000000000, -0.0001411400000000 ] - [ 0.0100530000000000, 0.0000000000000000, -0.0014341500000000 ] - [ 0.0001451700000000, 0.0000000000000000, -0.0001637000000000 ] - [ -0.0001527600000000, -0.0001075600000000, 0.0002652100000000 ] - [ -0.0001527600000000, 0.0001075600000000, 0.0002652100000000 ] - [ 0.0006683100000000, 0.0010695300000000, -0.0000992300000000 ] - [ 0.0006683100000000, -0.0010695300000000, -0.0000992300000000 ] - [ 0.0015745500000000, 0.0000000000000000, 0.0002767700000000 ] - [ -0.0000392400000000, 0.0000000000000000, 0.0000881900000000 ] - [ 0.0031658000000000, 0.0000000000000000, 0.0001183200000000 ] - [ 0.0001370500000000, 0.0000000000000000, 0.0001497900000000 ] - [ -0.0000038500000000, -0.0000027100000000, 0.0003793900000000 ] - [ -0.0000038500000000, 0.0000027100000000, 0.0003793900000000 ] - [ 0.0006731100000000, 0.0013166900000000, -0.0012165600000000 ] - [ 0.0006731100000000, -0.0013166900000000, -0.0012165600000000 ] - [ 0.0004547400000000, 0.0000000000000000, 0.0000172600000000 ] - [ -0.0001667700000000, 0.0000000000000000, -0.0000586000000000 ] - [ -0.0003908300000000, 0.0000000000000000, -0.0000818300000000 ] - [ 0.0001841700000000, 0.0000000000000000, 0.0002056600000000 ] - [ -0.0002871500000000, -0.0000681200000000, -0.0001640200000000 ] - [ -0.0002871500000000, 0.0000681200000000, -0.0001640200000000 ] - [ 0.0002625300000000, -0.0016913200000000, -0.0010173100000000 ] - [ 0.0002625300000000, 0.0016913200000000, -0.0010173100000000 ] - [ 0.0007513100000000, 0.0012691300000000, 0.0006138800000000 ] - [ 0.0524485900000000, 0.0364409500000000, 0.0186340700000000 ] - [ 0.0001309200000000, -0.0006336400000000, -0.0005840500000000 ] - [ -0.0000082600000000, -0.0000266900000000, -0.0001765700000000 ] - [ 0.0009210000000000, -0.0008932400000000, 0.0003344300000000 ] - [ 0.0000693300000000, -0.0002545000000000, -0.0000338600000000 ] - [ -0.0000242700000000, -0.0002539400000000, 0.0003937900000000 ] - [ -0.0000242900000000, -0.0000601800000000, 0.0001665000000000 ] - [ 0.0009210000000000, 0.0008932400000000, 0.0003344300000000 ] - [ 0.0000693300000000, 0.0002545000000000, -0.0000338600000000 ] - [ -0.0000242700000000, 0.0002539400000000, 0.0003937900000000 ] - [ -0.0000242900000000, 0.0000601800000000, 0.0001665000000000 ] - [ 0.0524485900000000, -0.0364409500000000, 0.0186340700000000 ] - [ 0.0007513100000000, -0.0012691300000000, 0.0006138800000000 ] - [ -0.0000082600000000, 0.0000266900000000, -0.0001765700000000 ] - [ 0.0001309200000000, 0.0006336400000000, -0.0005840500000000 ] - [ 0.0570019000000000, -0.0381357900000000, 0.0198944600000000 ] - [ 0.0011593300000000, -0.0011767700000000, 0.0005600400000000 ] - [ 0.0009818600000000, 0.0009740500000000, -0.0004938000000000 ] - [ 0.0003423000000000, 0.0001916000000000, -0.0000178000000000 ] - [ 0.0001304700000000, 0.0002250200000000, -0.0000258000000000 ] - [ -0.0001775000000000, 0.0003274600000000, 0.0002792100000000 ] - [ -0.0004435400000000, 0.0002030900000000, 0.0000233100000000 ] - [ -0.0003763300000000, 0.0002277000000000, 0.0000926600000000 ] - [ -0.0001775000000000, -0.0003274600000000, 0.0002792100000000 ] - [ 0.0001304700000000, -0.0002250200000000, -0.0000258000000000 ] - [ -0.0003763300000000, -0.0002277000000000, 0.0000926600000000 ] - [ -0.0004435400000000, -0.0002030900000000, 0.0000233100000000 ] - [ 0.0570019000000000, 0.0381357900000000, 0.0198944600000000 ] - [ 0.0011593300000000, 0.0011767700000000, 0.0005600400000000 ] - [ 0.0009818600000000, -0.0009740500000000, -0.0004938000000000 ] - [ 0.0003423000000000, -0.0001916000000000, -0.0000178000000000 ] - [ 0.0499856600000000, 0.0000000000000000, -0.0407131800000000 ] - [ -0.0000569500000000, 0.0000000000000000, 0.0000671900000000 ] - [ 0.0004132600000000, 0.0000000000000000, 0.0012773800000000 ] - [ 0.0001003900000000, 0.0000000000000000, -0.0001344000000000 ] - [ 0.0007007800000000, 0.0003438700000000, -0.0010106000000000 ] - [ 0.0007007800000000, -0.0003438700000000, -0.0010106000000000 ] - [ -0.0002384400000000, 0.0000611300000000, -0.0000592700000000 ] - [ -0.0002384400000000, -0.0000611300000000, -0.0000592700000000 ] - [ 0.0480966800000000, 0.0000000000000000, -0.0427089700000000 ] - [ -0.0000129200000000, 0.0000000000000000, 0.0001276100000000 ] - [ 0.0016466900000000, 0.0000000000000000, 0.0019741100000000 ] - [ 0.0001508500000000, 0.0000000000000000, -0.0000243300000000 ] - [ 0.0000214900000000, -0.0000814700000000, -0.0005799600000000 ] - [ 0.0000214900000000, 0.0000814700000000, -0.0005799600000000 ] - [ -0.0001719200000000, -0.0000523400000000, -0.0000615600000000 ] - [ -0.0001719200000000, 0.0000523400000000, -0.0000615600000000 ] - [ -0.3538299700000000, 0.0000000000000000, 0.0085293800000000 ] - [ -0.0031524800000000, 0.0000000000000000, -0.0005291100000000 ] - [ 0.0024143700000000, 0.0000000000000000, -0.0020644900000000 ] - [ -0.0007466400000000, 0.0000000000000000, 0.0002649200000000 ] - [ 0.0023403900000000, 0.0020350100000000, -0.0002175500000000 ] - [ 0.0023403900000000, -0.0020350100000000, -0.0002175500000000 ] - [ 0.0016298900000000, 0.0000924300000000, 0.0001715100000000 ] - [ 0.0016298900000000, -0.0000924300000000, 0.0001715100000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022630300000000, 0.0000000000000000, -0.0028505300000000 ] - [ 0.0001873300000000, 0.0000000000000000, -0.0000051000000000 ] - [ -0.0102663200000000, 0.0000000000000000, 0.0016727900000000 ] - [ 0.0002859400000000, 0.0000000000000000, 0.0003210700000000 ] - [ -0.0002755800000000, 0.0001037600000000, -0.0000999300000000 ] - [ -0.0002755800000000, -0.0001037600000000, -0.0000999300000000 ] - [ -0.0011875400000000, -0.0010825400000000, -0.0000584600000000 ] - [ -0.0011875400000000, 0.0010825400000000, -0.0000584600000000 ] - [ -0.0016098200000000, 0.0000000000000000, -0.0003188000000000 ] - [ 0.0000604500000000, 0.0000000000000000, -0.0001465900000000 ] - [ -0.0027587900000000, 0.0000000000000000, -0.0001181000000000 ] - [ -0.0000811600000000, 0.0000000000000000, -0.0000962300000000 ] - [ -0.0000569600000000, -0.0000114300000000, -0.0003200700000000 ] - [ -0.0000569600000000, 0.0000114300000000, -0.0003200700000000 ] - [ -0.0005647300000000, -0.0011886600000000, 0.0010779900000000 ] - [ -0.0005647300000000, 0.0011886600000000, 0.0010779900000000 ] - [ -0.0005320200000000, 0.0000000000000000, -0.0004527500000000 ] - [ 0.0001036800000000, 0.0000000000000000, -0.0002233200000000 ] - [ 0.0003289400000000, 0.0000000000000000, 0.0003654400000000 ] - [ -0.0002606900000000, 0.0000000000000000, 0.0000798000000000 ] - [ 0.0003587600000000, 0.0000416200000000, 0.0004338800000000 ] - [ 0.0003587600000000, -0.0000416200000000, 0.0004338800000000 ] - [ -0.0002700800000000, 0.0018273000000000, 0.0008292100000000 ] - [ -0.0002700800000000, -0.0018273000000000, 0.0008292100000000 ] - [ -0.0007657600000000, -0.0012089300000000, -0.0002544500000000 ] - [ -0.0533350700000000, -0.0379029400000000, -0.0190426100000000 ] - [ -0.0001657200000000, 0.0005758400000000, 0.0002257000000000 ] - [ -0.0000114000000000, -0.0000462200000000, -0.0001839400000000 ] - [ -0.0009189100000000, 0.0009802900000000, -0.0007023700000000 ] - [ -0.0000376000000000, 0.0003200100000000, -0.0003193700000000 ] - [ 0.0000466800000000, 0.0001900600000000, -0.0000412100000000 ] - [ 0.0000415700000000, -0.0000092800000000, 0.0001926400000000 ] - [ -0.0009189100000000, -0.0009802900000000, -0.0007023700000000 ] - [ -0.0000376000000000, -0.0003200100000000, -0.0003193700000000 ] - [ 0.0000466800000000, -0.0001900600000000, -0.0000412100000000 ] - [ 0.0000415700000000, 0.0000092800000000, 0.0001926400000000 ] - [ -0.0533350700000000, 0.0379029400000000, -0.0190426100000000 ] - [ -0.0007657600000000, 0.0012089300000000, -0.0002544500000000 ] - [ -0.0000114000000000, 0.0000462200000000, -0.0001839400000000 ] - [ -0.0001657200000000, -0.0005758400000000, 0.0002257000000000 ] - [ -0.0553153900000000, 0.0361662100000000, -0.0190225500000000 ] - [ -0.0004818000000000, 0.0007939500000000, -0.0005405100000000 ] - [ -0.0003096200000000, -0.0006144300000000, 0.0004762000000000 ] - [ 0.0003381400000000, 0.0001772800000000, -0.0000008300000000 ] - [ -0.0008049600000000, -0.0005904500000000, 0.0000099200000000 ] - [ -0.0005174200000000, -0.0007131700000000, -0.0003072400000000 ] - [ -0.0002280700000000, 0.0001582200000000, -0.0000064000000000 ] - [ -0.0002995400000000, 0.0001362100000000, -0.0000786300000000 ] - [ -0.0005174200000000, 0.0007131700000000, -0.0003072400000000 ] - [ -0.0008049600000000, 0.0005904500000000, 0.0000099200000000 ] - [ -0.0002995400000000, -0.0001362100000000, -0.0000786300000000 ] - [ -0.0002280700000000, -0.0001582200000000, -0.0000064000000000 ] - [ -0.0553153900000000, -0.0361662100000000, -0.0190225500000000 ] - [ -0.0004818000000000, -0.0007939500000000, -0.0005405100000000 ] - [ -0.0003096200000000, 0.0006144300000000, 0.0004762000000000 ] - [ 0.0003381400000000, -0.0001772800000000, -0.0000008300000000 ] - [ -0.0492112100000000, 0.0000000000000000, 0.0395202400000000 ] - [ 0.0002551300000000, 0.0000000000000000, 0.0001874000000000 ] - [ -0.0001858100000000, 0.0000000000000000, -0.0014883600000000 ] - [ 0.0001048700000000, 0.0000000000000000, -0.0001105900000000 ] - [ -0.0008983100000000, -0.0003436000000000, 0.0007579000000000 ] - [ -0.0008983100000000, 0.0003436000000000, 0.0007579000000000 ] - [ 0.0000427500000000, -0.0000570500000000, 0.0003133100000000 ] - [ 0.0000427500000000, 0.0000570500000000, 0.0003133100000000 ] - [ -0.0482051200000000, 0.0000000000000000, 0.0442303400000000 ] - [ 0.0002460300000000, 0.0000000000000000, 0.0000263600000000 ] - [ -0.0013927400000000, 0.0000000000000000, -0.0020980300000000 ] - [ 0.0000815700000000, 0.0000000000000000, -0.0001293500000000 ] - [ -0.0002457900000000, 0.0000768400000000, 0.0004188100000000 ] - [ -0.0002457900000000, -0.0000768400000000, 0.0004188100000000 ] - [ -0.0000557500000000, 0.0000505500000000, 0.0002327000000000 ] - [ -0.0000557500000000, -0.0000505500000000, 0.0002327000000000 ] - [ 0.3520162400000000, 0.0000000000000000, -0.0093397900000000 ] - [ 0.0017667100000000, 0.0000000000000000, -0.0000985700000000 ] - [ -0.0037955400000000, 0.0000000000000000, 0.0027071600000000 ] - [ -0.0006414200000000, 0.0000000000000000, 0.0003518400000000 ] - [ -0.0009538300000000, -0.0020030600000000, 0.0008199900000000 ] - [ -0.0009538300000000, 0.0020030600000000, 0.0008199900000000 ] - [ -0.0002446500000000, -0.0001203200000000, -0.0008028300000000 ] - [ -0.0002446500000000, 0.0001203200000000, -0.0008028300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002502700000000, -0.0004165800000000, -0.0000004400000000 ] - [ 0.0002202100000000, -0.0004409300000000, -0.0000927200000000 ] - [ 0.0001500300000000, 0.0007459500000000, 0.0001088500000000 ] - [ 0.0002417700000000, -0.0006444600000000, 0.0000813300000000 ] - [ -0.0008231300000000, -0.0000990800000000, 0.0005518600000000 ] - [ 0.0003629100000000, -0.0001054200000000, -0.0003887100000000 ] - [ 0.0008374300000000, 0.0008911200000000, -0.0006454800000000 ] - [ -0.0012725400000000, 0.0008431300000000, 0.0004978200000000 ] - [ 0.0000096400000000, 0.0034803600000000, -0.0000021500000000 ] - [ 0.0000222000000000, -0.0011686000000000, -0.0000363800000000 ] - [ 0.0000820100000000, 0.0013906300000000, -0.0000000300000000 ] - [ 0.0000079700000000, -0.0005971100000000, 0.0000376100000000 ] - [ 0.0006216400000000, -0.0000024500000000, -0.0000631900000000 ] - [ -0.0006566100000000, -0.0000145800000000, 0.0001208900000000 ] - [ 0.0007049300000000, 0.0032814500000000, -0.0022169000000000 ] - [ -0.0006513100000000, 0.0029362700000000, 0.0020623800000000 ] - [ -0.0000281900000000, 0.0034930300000000, -0.0002039400000000 ] - [ -0.0000357800000000, -0.0011992500000000, -0.0001277600000000 ] - [ -0.0000358800000000, 0.0004285700000000, 0.0001396600000000 ] - [ -0.0000330300000000, -0.0003221500000000, 0.0001378000000000 ] - [ 0.0006003500000000, 0.0002228900000000, -0.0000544000000000 ] - [ -0.0005294300000000, 0.0002038100000000, 0.0003305900000000 ] - [ -0.0018566000000000, 0.0056638900000000, 0.0028705900000000 ] - [ 0.0018823000000000, 0.0052384100000000, -0.0029807000000000 ] - [ 0.0013165000000000, 0.0019067700000000, 0.0010045400000000 ] - [ 0.0351567000000000, 0.0630578100000000, 0.0212374800000000 ] - [ 0.0003389800000000, -0.0005461700000000, -0.0003467400000000 ] - [ -0.0001576100000000, 0.0000762900000000, -0.0000887500000000 ] - [ 0.0007496300000000, -0.0007933100000000, 0.0001309300000000 ] - [ -0.0002353900000000, 0.0006419500000000, -0.0005309500000000 ] - [ 0.0001010700000000, 0.0001224000000000, 0.0000573900000000 ] - [ 0.0000349400000000, -0.0000008000000000, -0.0000016700000000 ] - [ -0.0007081600000000, -0.0008470200000000, -0.0004793900000000 ] - [ 0.0002485900000000, 0.0005682100000000, 0.0001663500000000 ] - [ -0.0000704800000000, 0.0001841400000000, 0.0002948200000000 ] - [ -0.0000250000000000, 0.0000772700000000, 0.0003637600000000 ] - [ -0.0370919000000000, 0.0646870300000000, -0.0219980200000000 ] - [ -0.0013387100000000, 0.0018274500000000, -0.0006453400000000 ] - [ 0.0001366500000000, 0.0001447000000000, -0.0002707800000000 ] - [ -0.0003590900000000, -0.0004743200000000, -0.0000085900000000 ] - [ -0.0362346700000000, 0.0613779600000000, -0.0203823200000000 ] - [ -0.0008524600000000, 0.0014206500000000, -0.0007067800000000 ] - [ -0.0004175900000000, -0.0003029000000000, 0.0006251200000000 ] - [ 0.0004713600000000, 0.0003114900000000, -0.0001127600000000 ] - [ 0.0005716200000000, 0.0006314800000000, 0.0001841400000000 ] - [ -0.0005359800000000, -0.0007222800000000, -0.0002823200000000 ] - [ -0.0005733400000000, 0.0004203300000000, 0.0001327900000000 ] - [ -0.0002455900000000, -0.0001609600000000, -0.0002264500000000 ] - [ -0.0001355300000000, -0.0003666500000000, 0.0002706300000000 ] - [ -0.0012579100000000, 0.0010053000000000, -0.0002039100000000 ] - [ -0.0004416700000000, -0.0005392700000000, 0.0002506100000000 ] - [ -0.0000974000000000, 0.0000580100000000, -0.0001171000000000 ] - [ 0.0387720900000000, 0.0632854900000000, 0.0214979600000000 ] - [ 0.0015361100000000, 0.0017829300000000, 0.0007298000000000 ] - [ 0.0010990300000000, -0.0006675800000000, -0.0006434900000000 ] - [ 0.0002046200000000, -0.0000532600000000, 0.0000956400000000 ] - [ -0.0000777400000000, 0.0204003800000000, 0.0004124600000000 ] - [ 0.0001036800000000, -0.0005022000000000, 0.0001195000000000 ] - [ 0.0000989200000000, -0.0000195300000000, -0.0001322400000000 ] - [ 0.0001026300000000, -0.0000471200000000, -0.0001220900000000 ] - [ -0.0000396900000000, 0.0000247900000000, -0.0001923900000000 ] - [ -0.0001681300000000, 0.0000244900000000, -0.0000536100000000 ] - [ -0.0001714800000000, -0.0000336000000000, 0.0004088500000000 ] - [ -0.0000337700000000, -0.0000381800000000, -0.0001618900000000 ] - [ 0.0003281100000000, 0.0204182500000000, -0.0002531400000000 ] - [ 0.0001150900000000, -0.0004750000000000, 0.0000797000000000 ] - [ 0.0001036600000000, 0.0001380500000000, -0.0000917700000000 ] - [ 0.0001186300000000, -0.0000322300000000, -0.0000739800000000 ] - [ -0.0001739000000000, 0.0000516400000000, -0.0001947200000000 ] - [ -0.0000588400000000, 0.0000467700000000, 0.0000387800000000 ] - [ -0.0001764800000000, 0.0001452000000000, -0.0006490100000000 ] - [ -0.0000562100000000, 0.0001410200000000, 0.0007979000000000 ] - [ -0.0007347700000000, -0.3373748400000000, -0.0003674800000000 ] - [ -0.0006967800000000, 0.0073232400000000, -0.0003139500000000 ] - [ -0.0007030800000000, 0.0019859600000000, 0.0003087900000000 ] - [ -0.0006933400000000, 0.0002160000000000, 0.0003121600000000 ] - [ 0.0027160400000000, 0.0006899200000000, -0.0006966700000000 ] - [ -0.0013212300000000, 0.0007003400000000, 0.0013121900000000 ] - [ 0.0008013600000000, 0.0021407500000000, 0.0010788300000000 ] - [ 0.0005867500000000, 0.0021538600000000, -0.0016893900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0029359400000000, 0.0000000000000000, 0.0059420600000000 ] - [ 0.0002753900000000, 0.0000000000000000, -0.0003886100000000 ] - [ -0.0004640900000000, 0.0000000000000000, 0.0005755100000000 ] - [ 0.0004394200000000, 0.0000000000000000, 0.0001945100000000 ] - [ -0.0001991800000000, -0.0003502200000000, -0.0004256000000000 ] - [ -0.0001991800000000, 0.0003502200000000, -0.0004256000000000 ] - [ -0.0020360800000000, 0.0027069700000000, 0.0004607400000000 ] - [ -0.0020360800000000, -0.0027069700000000, 0.0004607400000000 ] - [ 0.0025354700000000, 0.0000000000000000, -0.0019567600000000 ] - [ -0.0001205100000000, 0.0000000000000000, 0.0000169500000000 ] - [ -0.0004438300000000, 0.0000000000000000, -0.0006048700000000 ] - [ 0.0000009400000000, 0.0000000000000000, 0.0002184800000000 ] - [ -0.0001286600000000, 0.0000227500000000, -0.0003423300000000 ] - [ -0.0001286600000000, -0.0000227500000000, -0.0003423300000000 ] - [ -0.0010295300000000, -0.0017697800000000, 0.0009074800000000 ] - [ -0.0010295300000000, 0.0017697800000000, 0.0009074800000000 ] - [ 0.0027655000000000, 0.0000000000000000, -0.0022083300000000 ] - [ -0.0004024100000000, 0.0000000000000000, -0.0000602400000000 ] - [ -0.0004414100000000, 0.0000000000000000, -0.0003407600000000 ] - [ 0.0001229100000000, 0.0000000000000000, 0.0000205200000000 ] - [ 0.0002150200000000, -0.0001965900000000, 0.0005759500000000 ] - [ 0.0002150200000000, 0.0001965900000000, 0.0005759500000000 ] - [ -0.0008124100000000, 0.0024185700000000, 0.0023054300000000 ] - [ -0.0008124100000000, -0.0024185700000000, 0.0023054300000000 ] - [ 0.0004448400000000, 0.0008647400000000, 0.0003354500000000 ] - [ 0.0195185600000000, 0.0232549200000000, 0.0332294800000000 ] - [ -0.0000265700000000, -0.0000582600000000, -0.0003247100000000 ] - [ -0.0000519300000000, 0.0000034200000000, -0.0001729900000000 ] - [ 0.0001578800000000, 0.0000554600000000, -0.0003037100000000 ] - [ 0.0000718900000000, 0.0000401500000000, -0.0000958500000000 ] - [ -0.0008589900000000, -0.0012199000000000, 0.0009162100000000 ] - [ -0.0004194600000000, -0.0006062300000000, 0.0000978700000000 ] - [ 0.0001578800000000, -0.0000554600000000, -0.0003037100000000 ] - [ 0.0000718900000000, -0.0000401500000000, -0.0000958500000000 ] - [ -0.0008589900000000, 0.0012199000000000, 0.0009162100000000 ] - [ -0.0004194600000000, 0.0006062300000000, 0.0000978700000000 ] - [ 0.0195185600000000, -0.0232549200000000, 0.0332294800000000 ] - [ 0.0004448400000000, -0.0008647400000000, 0.0003354500000000 ] - [ -0.0000519300000000, -0.0000034200000000, -0.0001729900000000 ] - [ -0.0000265700000000, 0.0000582600000000, -0.0003247100000000 ] - [ 0.0213850300000000, -0.0226221000000000, 0.0333637800000000 ] - [ 0.0006290600000000, -0.0005702500000000, 0.0004467000000000 ] - [ 0.0004432700000000, 0.0002677500000000, -0.0000903900000000 ] - [ 0.0003216500000000, 0.0001197000000000, 0.0000143600000000 ] - [ -0.0002502200000000, -0.0000744400000000, 0.0000446800000000 ] - [ -0.0003619300000000, -0.0001812000000000, 0.0000536200000000 ] - [ -0.0009154600000000, 0.0008979500000000, -0.0001627000000000 ] - [ -0.0010228600000000, 0.0009000100000000, 0.0002953100000000 ] - [ -0.0003619300000000, 0.0001812000000000, 0.0000536200000000 ] - [ -0.0002502200000000, 0.0000744400000000, 0.0000446800000000 ] - [ -0.0010228600000000, -0.0009000100000000, 0.0002953100000000 ] - [ -0.0009154600000000, -0.0008979500000000, -0.0001627000000000 ] - [ 0.0213850300000000, 0.0226221000000000, 0.0333637800000000 ] - [ 0.0006290600000000, 0.0005702500000000, 0.0004467000000000 ] - [ 0.0004432700000000, -0.0002677500000000, -0.0000903900000000 ] - [ 0.0003216500000000, -0.0001197000000000, 0.0000143600000000 ] - [ -0.0415026800000000, 0.0000000000000000, 0.0839817800000000 ] - [ 0.0002608500000000, 0.0000000000000000, -0.0001516800000000 ] - [ 0.0002038400000000, 0.0000000000000000, 0.0004171800000000 ] - [ 0.0000611600000000, 0.0000000000000000, -0.0001704400000000 ] - [ -0.0008021800000000, -0.0002099900000000, 0.0006353100000000 ] - [ -0.0008021800000000, 0.0002099900000000, 0.0006353100000000 ] - [ 0.0008270200000000, 0.0000604300000000, 0.0008728800000000 ] - [ 0.0008270200000000, -0.0000604300000000, 0.0008728800000000 ] - [ -0.0473792900000000, 0.0000000000000000, 0.0953094400000000 ] - [ 0.0001561600000000, 0.0000000000000000, -0.0001672800000000 ] - [ 0.0005006600000000, 0.0000000000000000, 0.0003914300000000 ] - [ 0.0000940200000000, 0.0000000000000000, -0.0001651500000000 ] - [ -0.0003197900000000, 0.0001614000000000, 0.0004622600000000 ] - [ -0.0003197900000000, -0.0001614000000000, 0.0004622600000000 ] - [ 0.0008684600000000, -0.0001433100000000, 0.0015756800000000 ] - [ 0.0008684600000000, 0.0001433100000000, 0.0015756800000000 ] - [ 0.0082189300000000, 0.0000000000000000, -0.3377516600000000 ] - [ -0.0009089200000000, 0.0000000000000000, -0.0024519900000000 ] - [ 0.0017039500000000, 0.0000000000000000, 0.0004700300000000 ] - [ -0.0006524100000000, 0.0000000000000000, 0.0006313900000000 ] - [ 0.0001622900000000, -0.0010129400000000, -0.0006131800000000 ] - [ 0.0001622900000000, 0.0010129400000000, -0.0006131800000000 ] - [ 0.0002104800000000, -0.0013633700000000, 0.0050625100000000 ] - [ 0.0002104800000000, 0.0013633700000000, 0.0050625100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022716200000000, 0.0000000000000000, -0.0057177200000000 ] - [ 0.0001781200000000, 0.0000000000000000, 0.0002537800000000 ] - [ 0.0007437600000000, 0.0000000000000000, -0.0004333100000000 ] - [ 0.0000077500000000, 0.0000000000000000, -0.0000234800000000 ] - [ -0.0002763600000000, 0.0003486100000000, 0.0005807400000000 ] - [ -0.0002763600000000, -0.0003486100000000, 0.0005807400000000 ] - [ 0.0015959700000000, -0.0027230000000000, -0.0006706000000000 ] - [ 0.0015959700000000, 0.0027230000000000, -0.0006706000000000 ] - [ -0.0024349500000000, 0.0000000000000000, 0.0018980600000000 ] - [ 0.0001640400000000, 0.0000000000000000, -0.0000591400000000 ] - [ 0.0006523600000000, 0.0000000000000000, 0.0006303400000000 ] - [ 0.0000427500000000, 0.0000000000000000, -0.0001616500000000 ] - [ 0.0001055700000000, -0.0000185300000000, 0.0004015900000000 ] - [ 0.0001055700000000, 0.0000185300000000, 0.0004015900000000 ] - [ 0.0010338000000000, 0.0019432200000000, -0.0010945700000000 ] - [ 0.0010338000000000, -0.0019432200000000, -0.0010945700000000 ] - [ -0.0028623700000000, 0.0000000000000000, 0.0017355000000000 ] - [ 0.0003258600000000, 0.0000000000000000, -0.0002384200000000 ] - [ 0.0003850100000000, 0.0000000000000000, 0.0006158200000000 ] - [ -0.0001844100000000, 0.0000000000000000, 0.0002509400000000 ] - [ -0.0001457700000000, 0.0002024200000000, -0.0002881800000000 ] - [ -0.0001457700000000, -0.0002024200000000, -0.0002881800000000 ] - [ 0.0008694000000000, -0.0022245000000000, -0.0024155100000000 ] - [ 0.0008694000000000, 0.0022245000000000, -0.0024155100000000 ] - [ -0.0004640000000000, -0.0008031500000000, 0.0000257200000000 ] - [ -0.0197510700000000, -0.0234242300000000, -0.0326704700000000 ] - [ 0.0000134300000000, -0.0000229800000000, -0.0000343200000000 ] - [ 0.0000344300000000, -0.0000760800000000, -0.0001866200000000 ] - [ -0.0001293100000000, 0.0000107200000000, -0.0000535900000000 ] - [ -0.0000508000000000, 0.0000291700000000, -0.0002686100000000 ] - [ 0.0008685000000000, 0.0011351700000000, -0.0005368800000000 ] - [ 0.0004493900000000, 0.0005423800000000, 0.0002567000000000 ] - [ -0.0001293100000000, -0.0000107200000000, -0.0000535900000000 ] - [ -0.0000508000000000, -0.0000291700000000, -0.0002686100000000 ] - [ 0.0008685000000000, -0.0011351700000000, -0.0005368800000000 ] - [ 0.0004493900000000, -0.0005423800000000, 0.0002567000000000 ] - [ -0.0197510700000000, 0.0234242300000000, -0.0326704700000000 ] - [ -0.0004640000000000, 0.0008031500000000, 0.0000257200000000 ] - [ 0.0000344300000000, 0.0000760800000000, -0.0001866200000000 ] - [ 0.0000134300000000, 0.0000229800000000, -0.0000343200000000 ] - [ -0.0204899900000000, 0.0220315200000000, -0.0334859700000000 ] - [ 0.0000506400000000, 0.0001866100000000, -0.0004292700000000 ] - [ 0.0002454800000000, 0.0001098100000000, 0.0000655200000000 ] - [ 0.0003577300000000, 0.0002492500000000, -0.0000329400000000 ] - [ -0.0004296800000000, -0.0002944100000000, -0.0000629300000000 ] - [ -0.0003130800000000, -0.0001842800000000, -0.0000738800000000 ] - [ 0.0002229800000000, -0.0005185900000000, 0.0001883700000000 ] - [ 0.0003528200000000, -0.0005378500000000, -0.0002850900000000 ] - [ -0.0003130800000000, 0.0001842800000000, -0.0000738800000000 ] - [ -0.0004296800000000, 0.0002944100000000, -0.0000629300000000 ] - [ 0.0003528200000000, 0.0005378500000000, -0.0002850900000000 ] - [ 0.0002229800000000, 0.0005185900000000, 0.0001883700000000 ] - [ -0.0204899900000000, -0.0220315200000000, -0.0334859700000000 ] - [ 0.0000506400000000, -0.0001866100000000, -0.0004292700000000 ] - [ 0.0002454800000000, -0.0001098100000000, 0.0000655200000000 ] - [ 0.0003577300000000, -0.0002492500000000, -0.0000329400000000 ] - [ 0.0443781700000000, 0.0000000000000000, -0.0870123300000000 ] - [ -0.0000575800000000, 0.0000000000000000, 0.0003992800000000 ] - [ -0.0000090500000000, 0.0000000000000000, -0.0006773200000000 ] - [ 0.0001375500000000, 0.0000000000000000, -0.0000829700000000 ] - [ 0.0005839200000000, 0.0002080100000000, -0.0008666300000000 ] - [ 0.0005839200000000, -0.0002080100000000, -0.0008666300000000 ] - [ -0.0010371000000000, -0.0000598700000000, -0.0006425200000000 ] - [ -0.0010371000000000, 0.0000598700000000, -0.0006425200000000 ] - [ 0.0447931700000000, 0.0000000000000000, -0.0914625800000000 ] - [ 0.0000817800000000, 0.0000000000000000, 0.0003117400000000 ] - [ -0.0002863200000000, 0.0000000000000000, -0.0005661900000000 ] - [ 0.0001347600000000, 0.0000000000000000, 0.0000046700000000 ] - [ 0.0000799200000000, -0.0001588200000000, -0.0006015800000000 ] - [ 0.0000799200000000, 0.0001588200000000, -0.0006015800000000 ] - [ -0.0011060000000000, 0.0001444000000000, -0.0014289600000000 ] - [ -0.0011060000000000, -0.0001444000000000, -0.0014289600000000 ] - [ -0.0097440300000000, 0.0000000000000000, 0.3364877600000000 ] - [ -0.0004805300000000, 0.0000000000000000, 0.0018312700000000 ] - [ -0.0030688200000000, 0.0000000000000000, 0.0001356000000000 ] - [ -0.0007396300000000, 0.0000000000000000, -0.0000211700000000 ] - [ 0.0012007700000000, 0.0009953800000000, 0.0012507300000000 ] - [ 0.0012007700000000, -0.0009953800000000, 0.0012507300000000 ] - [ 0.0011855000000000, 0.0014050800000000, -0.0056894900000000 ] - [ 0.0011855000000000, -0.0014050800000000, -0.0056894900000000 ]