# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b87f95a-3ee0-4092-8087-687a00e4bba7/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 Al2Se3 / I4_1/amd (141) / materials id 685120](https://mdr.nims.go.jp/datasets/c737ccd7-46e5-4487-ac86-89f77f0b8dc8) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.717723355000000, 3.717723355000000, 15.779428565000000 ] # a - [ 3.717723355000000, -3.717723355000000, 15.779428565000000 ] # b - [ 3.717723355000000, 3.717723355000000, -15.779428565000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.670318300000000, 0.670318300000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.329681700000000, 0.329681700000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.420318300000000, 0.920318300000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.566295120000000, 0.793029760000000, 0.773265360000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.543029760000000, 0.816295120000000, 0.273265360000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.079681700000000, 0.579681700000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.183704880000000, 0.456970240000000, 0.726734640000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.206970240000000, 0.433704880000000, 0.226734640000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.543029760000000, 0.269764400000000, 0.726734640000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.206970240000000, 0.980235600000000, 0.773265360000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.019764400000000, 0.793029760000000, 0.226734640000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.730235600000000, 0.456970240000000, 0.273265360000000 ] mass: 26.981539 - symbol: Se # 17 coordinates: [ 0.632942360000000, 0.874248380000000, 0.758693980000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.462005980000000, 0.690421790000000, 0.228415810000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.309578210000000, 0.537994020000000, 0.771584190000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.634445600000000, 0.375751620000000, 0.258693980000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.462005980000000, 0.233590170000000, 0.771584190000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.624248380000000, 0.365554400000000, 0.741306020000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.125751620000000, 0.367057640000000, 0.241306020000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.960722140000000, 0.203905010000000, 0.756817130000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.302912120000000, 0.046094990000000, 0.256817130000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.447087880000000, 0.203905010000000, 0.243182870000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.624248380000000, 0.882942360000000, 0.258693980000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.125751620000000, 0.884445600000000, 0.758693980000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.287994020000000, 0.016409830000000, 0.728415810000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.796094990000000, 0.039277860000000, 0.243182870000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.983590170000000, 0.712005980000000, 0.271584190000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.115554400000000, 0.874248380000000, 0.241306020000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.440421790000000, 0.712005980000000, 0.728415810000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.287994020000000, 0.559578210000000, 0.271584190000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.796094990000000, 0.552912120000000, 0.756817130000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.953905010000000, 0.697087880000000, 0.743182870000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.766409830000000, 0.537994020000000, 0.228415810000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.117057640000000, 0.375751620000000, 0.741306020000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.953905010000000, 0.210722140000000, 0.256817130000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.789277860000000, 0.046094990000000, 0.743182870000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.134490910768695, 0.031686825536195 ] # a* - [ 0.134490910768695, 0.000000000000000, 0.031686825536195 ] # b* - [ 0.134490910768695, 0.134490910768695, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.435446710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.435446710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 31.558857130000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.670318300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.829681700000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.920318300000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.773265360000000, 0.793029760000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.773265360000000, 0.500000000000000, 0.043029760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.079681700000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.226734640000000, 0.956970240000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.726734640000000, 0.500000000000000, 0.706970240000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.226734640000000, 0.500000000000000, 0.043029760000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.273265360000000, 0.500000000000000, 0.706970240000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.226734640000000, 0.793029760000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.773265360000000, 0.956970240000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.170318300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.329681700000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.420318300000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.273265360000000, 0.293029760000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 21 coordinates: [ 0.273265360000000, 0.000000000000000, 0.543029760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.579681700000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.726734640000000, 0.456970240000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 24 coordinates: [ 0.226734640000000, 0.000000000000000, 0.206970240000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 25 coordinates: [ 0.726734640000000, 0.000000000000000, 0.543029760000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 28 coordinates: [ 0.773265360000000, 0.000000000000000, 0.206970240000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 29 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.726734640000000, 0.293029760000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 32 coordinates: [ 0.000000000000000, 0.273265360000000, 0.456970240000000 ] mass: 26.981539 reduced_to: 16 - symbol: Se # 33 coordinates: [ 0.000000000000000, 0.758693980000000, 0.874248380000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.728415810000000, 0.500000000000000, 0.962005980000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.500000000000000, 0.271584190000000, 0.037994020000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.500000000000000, 0.758693980000000, 0.875751620000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.271584190000000, 0.500000000000000, 0.962005980000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.241306020000000, 0.500000000000000, 0.124248380000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.241306020000000, 0.000000000000000, 0.125751620000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.500000000000000, 0.256817130000000, 0.703905010000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.000000000000000, 0.256817130000000, 0.046094990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.500000000000000, 0.743182870000000, 0.703905010000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.758693980000000, 0.500000000000000, 0.124248380000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.758693980000000, 0.000000000000000, 0.125751620000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.228415810000000, 0.500000000000000, 0.787994020000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.243182870000000, 0.000000000000000, 0.796094990000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.000000000000000, 0.271584190000000, 0.712005980000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.000000000000000, 0.241306020000000, 0.874248380000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.728415810000000, 0.712005980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.771584190000000, 0.500000000000000, 0.787994020000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.756817130000000, 0.000000000000000, 0.796094990000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.743182870000000, 0.000000000000000, 0.953905010000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.500000000000000, 0.728415810000000, 0.037994020000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.500000000000000, 0.241306020000000, 0.875751620000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.256817130000000, 0.000000000000000, 0.953905010000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.000000000000000, 0.743182870000000, 0.046094990000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.500000000000000, 0.258693980000000, 0.374248380000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 58 coordinates: [ 0.228415810000000, 0.000000000000000, 0.462005980000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 59 coordinates: [ 0.000000000000000, 0.771584190000000, 0.537994020000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 60 coordinates: [ 0.000000000000000, 0.258693980000000, 0.375751620000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 61 coordinates: [ 0.771584190000000, 0.000000000000000, 0.462005980000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 62 coordinates: [ 0.741306020000000, 0.000000000000000, 0.624248380000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 63 coordinates: [ 0.741306020000000, 0.500000000000000, 0.625751620000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.756817130000000, 0.203905010000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 65 coordinates: [ 0.500000000000000, 0.756817130000000, 0.546094990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 66 coordinates: [ 0.000000000000000, 0.243182870000000, 0.203905010000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 67 coordinates: [ 0.258693980000000, 0.000000000000000, 0.624248380000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 68 coordinates: [ 0.258693980000000, 0.500000000000000, 0.625751620000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 69 coordinates: [ 0.728415810000000, 0.000000000000000, 0.287994020000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 70 coordinates: [ 0.743182870000000, 0.500000000000000, 0.296094990000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 71 coordinates: [ 0.500000000000000, 0.771584190000000, 0.212005980000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 72 coordinates: [ 0.500000000000000, 0.741306020000000, 0.374248380000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 73 coordinates: [ 0.500000000000000, 0.228415810000000, 0.212005980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.271584190000000, 0.000000000000000, 0.287994020000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 75 coordinates: [ 0.256817130000000, 0.500000000000000, 0.296094990000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 76 coordinates: [ 0.243182870000000, 0.500000000000000, 0.453905010000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 77 coordinates: [ 0.000000000000000, 0.228415810000000, 0.537994020000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 78 coordinates: [ 0.000000000000000, 0.741306020000000, 0.375751620000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 79 coordinates: [ 0.756817130000000, 0.500000000000000, 0.453905010000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 80 coordinates: [ 0.500000000000000, 0.243182870000000, 0.546094990000000 ] mass: 78.960000 reduced_to: 56supercell: lattice: - [ 7.435446710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.435446710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 31.558857130000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.670318300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.829681700000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.920318300000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.773265360000000, 0.793029760000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.773265360000000, 0.500000000000000, 0.043029760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.079681700000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.226734640000000, 0.956970240000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.726734640000000, 0.500000000000000, 0.706970240000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.226734640000000, 0.500000000000000, 0.043029760000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.273265360000000, 0.500000000000000, 0.706970240000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.226734640000000, 0.793029760000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.773265360000000, 0.956970240000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.170318300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.329681700000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.420318300000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.273265360000000, 0.293029760000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 21 coordinates: [ 0.273265360000000, 0.000000000000000, 0.543029760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.579681700000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.726734640000000, 0.456970240000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 24 coordinates: [ 0.226734640000000, 0.000000000000000, 0.206970240000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 25 coordinates: [ 0.726734640000000, 0.000000000000000, 0.543029760000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 28 coordinates: [ 0.773265360000000, 0.000000000000000, 0.206970240000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 29 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.726734640000000, 0.293029760000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 32 coordinates: [ 0.000000000000000, 0.273265360000000, 0.456970240000000 ] mass: 26.981539 reduced_to: 16 - symbol: Se # 33 coordinates: [ 0.000000000000000, 0.758693980000000, 0.874248380000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.728415810000000, 0.500000000000000, 0.962005980000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.500000000000000, 0.271584190000000, 0.037994020000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.500000000000000, 0.758693980000000, 0.875751620000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.271584190000000, 0.500000000000000, 0.962005980000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.241306020000000, 0.500000000000000, 0.124248380000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.241306020000000, 0.000000000000000, 0.125751620000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.500000000000000, 0.256817130000000, 0.703905010000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.000000000000000, 0.256817130000000, 0.046094990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.500000000000000, 0.743182870000000, 0.703905010000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.758693980000000, 0.500000000000000, 0.124248380000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.758693980000000, 0.000000000000000, 0.125751620000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.228415810000000, 0.500000000000000, 0.787994020000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.243182870000000, 0.000000000000000, 0.796094990000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.000000000000000, 0.271584190000000, 0.712005980000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.000000000000000, 0.241306020000000, 0.874248380000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.728415810000000, 0.712005980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.771584190000000, 0.500000000000000, 0.787994020000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.756817130000000, 0.000000000000000, 0.796094990000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.743182870000000, 0.000000000000000, 0.953905010000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.500000000000000, 0.728415810000000, 0.037994020000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.500000000000000, 0.241306020000000, 0.875751620000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.256817130000000, 0.000000000000000, 0.953905010000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.000000000000000, 0.743182870000000, 0.046094990000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.500000000000000, 0.258693980000000, 0.374248380000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 58 coordinates: [ 0.228415810000000, 0.000000000000000, 0.462005980000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 59 coordinates: [ 0.000000000000000, 0.771584190000000, 0.537994020000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 60 coordinates: [ 0.000000000000000, 0.258693980000000, 0.375751620000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 61 coordinates: [ 0.771584190000000, 0.000000000000000, 0.462005980000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 62 coordinates: [ 0.741306020000000, 0.000000000000000, 0.624248380000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 63 coordinates: [ 0.741306020000000, 0.500000000000000, 0.625751620000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.756817130000000, 0.203905010000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 65 coordinates: [ 0.500000000000000, 0.756817130000000, 0.546094990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 66 coordinates: [ 0.000000000000000, 0.243182870000000, 0.203905010000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 67 coordinates: [ 0.258693980000000, 0.000000000000000, 0.624248380000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 68 coordinates: [ 0.258693980000000, 0.500000000000000, 0.625751620000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 69 coordinates: [ 0.728415810000000, 0.000000000000000, 0.287994020000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 70 coordinates: [ 0.743182870000000, 0.500000000000000, 0.296094990000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 71 coordinates: [ 0.500000000000000, 0.771584190000000, 0.212005980000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 72 coordinates: [ 0.500000000000000, 0.741306020000000, 0.374248380000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 73 coordinates: [ 0.500000000000000, 0.228415810000000, 0.212005980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.271584190000000, 0.000000000000000, 0.287994020000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 75 coordinates: [ 0.256817130000000, 0.500000000000000, 0.296094990000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 76 coordinates: [ 0.243182870000000, 0.500000000000000, 0.453905010000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 77 coordinates: [ 0.000000000000000, 0.228415810000000, 0.537994020000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 78 coordinates: [ 0.000000000000000, 0.741306020000000, 0.375751620000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 79 coordinates: [ 0.756817130000000, 0.500000000000000, 0.453905010000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 80 coordinates: [ 0.500000000000000, 0.243182870000000, 0.546094990000000 ] mass: 78.960000 reduced_to: 56displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0879907000000000, 0.0000000000000000, 0.0013857500000000 ] - [ -0.0024231800000000, 0.0000000000000000, 0.0000226000000000 ] - [ 0.0000689500000000, 0.0000000000000000, -0.0000229700000000 ] - [ 0.0012489500000000, -0.0000158200000000, -0.0000202800000000 ] - [ -0.0000107000000000, 0.0000000000000000, -0.0000087100000000 ] - [ 0.0000075200000000, 0.0000000000000000, 0.0000222200000000 ] - [ 0.0001357600000000, 0.0000146500000000, 0.0000028700000000 ] - [ -0.0031689500000000, 0.0000000000000000, -0.0032547400000000 ] - [ 0.0000197800000000, 0.0000000000000000, -0.0000022400000000 ] - [ 0.0000043200000000, 0.0000000500000000, -0.0000006800000000 ] - [ 0.0000043200000000, -0.0000000500000000, -0.0000006800000000 ] - [ -0.0032626100000000, 0.0000000000000000, 0.0032769800000000 ] - [ -0.0000093200000000, 0.0000000000000000, -0.0000243800000000 ] - [ 0.0012489500000000, 0.0000158200000000, -0.0000202800000000 ] - [ -0.0000136000000000, 0.0000000000000000, 0.0000238300000000 ] - [ 0.0001357600000000, -0.0000146500000000, 0.0000028700000000 ] - [ -0.0000111400000000, 0.0000000000000000, -0.0000237700000000 ] - [ -0.0000754000000000, 0.0000000000000000, 0.0000223700000000 ] - [ -0.0001278400000000, 0.0000000000000000, -0.0000229500000000 ] - [ 0.0000309600000000, -0.0000152900000000, -0.0000057200000000 ] - [ 0.0000383400000000, 0.0000000000000000, -0.0101795500000000 ] - [ -0.0011222100000000, 0.0000000000000000, 0.0000268500000000 ] - [ 0.0006605200000000, 0.0000156900000000, 0.0000001100000000 ] - [ 0.0000127200000000, 0.0000000000000000, -0.0000102500000000 ] - [ 0.0000227500000000, 0.0000000000000000, 0.0101422600000000 ] - [ 0.0123871500000000, 0.0000085400000000, -0.0000284700000000 ] - [ 0.0123871500000000, -0.0000085400000000, -0.0000284700000000 ] - [ -0.0000169000000000, 0.0000000000000000, 0.0000176100000000 ] - [ -0.0000130300000000, 0.0000000000000000, -0.0002363700000000 ] - [ 0.0000309600000000, 0.0000152900000000, -0.0000057200000000 ] - [ -0.0000142000000000, 0.0000000000000000, 0.0002343500000000 ] - [ 0.0006605200000000, -0.0000156900000000, 0.0000001100000000 ] - [ -0.0001290400000000, 0.0000015100000000, -0.0000147300000000 ] - [ 0.0000089300000000, 0.0000000000000000, -0.0000379500000000 ] - [ -0.0000147100000000, -0.0000022800000000, 0.0000112700000000 ] - [ 0.0002791900000000, 0.0000017700000000, 0.0000164000000000 ] - [ 0.0000042100000000, 0.0000000000000000, 0.0000177200000000 ] - [ -0.0000018400000000, 0.0000000000000000, -0.0000107800000000 ] - [ -0.0000008000000000, 0.0000000000000000, 0.0000118700000000 ] - [ -0.0009403300000000, -0.0000045200000000, -0.0000059800000000 ] - [ -0.0000004400000000, 0.0000018100000000, 0.0000046000000000 ] - [ -0.0009403300000000, 0.0000045200000000, -0.0000059800000000 ] - [ 0.0000001900000000, 0.0000000000000000, -0.0000166300000000 ] - [ 0.0000018700000000, 0.0000000000000000, 0.0000177200000000 ] - [ 0.0018525900000000, 0.0000000000000000, 0.0023726700000000 ] - [ 0.0000319500000000, 0.0000000000000000, -0.0001038300000000 ] - [ 0.0054466300000000, -0.0001284100000000, -0.0000858100000000 ] - [ -0.0001290400000000, -0.0000015100000000, -0.0000147300000000 ] - [ 0.0054466300000000, 0.0001284100000000, -0.0000858100000000 ] - [ 0.0018342600000000, 0.0000000000000000, -0.0023500600000000 ] - [ 0.0000352600000000, 0.0000000000000000, 0.0001150800000000 ] - [ -0.0000166300000000, 0.0000000000000000, 0.0001384700000000 ] - [ -0.0000147100000000, 0.0000022800000000, 0.0000112700000000 ] - [ 0.0002791900000000, -0.0000017700000000, 0.0000164000000000 ] - [ -0.0000134400000000, 0.0000000000000000, -0.0001450100000000 ] - [ -0.0000004400000000, -0.0000018100000000, 0.0000046000000000 ] - [ 0.0000580200000000, 0.0000011200000000, -0.0000133300000000 ] - [ 0.0000532100000000, 0.0000000000000000, -0.0000417200000000 ] - [ 0.0008161500000000, 0.0000021700000000, 0.0000197500000000 ] - [ -0.0000559200000000, 0.0000011800000000, 0.0000145300000000 ] - [ 0.0000512900000000, 0.0000000000000000, 0.0000228000000000 ] - [ 0.0322702200000000, 0.0000000000000000, 0.0206752900000000 ] - [ -0.0006194700000000, 0.0000000000000000, 0.0005528000000000 ] - [ 0.0000016700000000, 0.0000019400000000, -0.0000035900000000 ] - [ -0.0049884600000000, -0.0000094500000000, -0.0000086000000000 ] - [ 0.0000016700000000, -0.0000019400000000, -0.0000035900000000 ] - [ 0.0334793600000000, 0.0000000000000000, -0.0218581200000000 ] - [ -0.0006120700000000, 0.0000000000000000, -0.0005213300000000 ] - [ -0.0000040100000000, 0.0000000000000000, -0.0000225400000000 ] - [ -0.0000076500000000, 0.0000000000000000, -0.0000006500000000 ] - [ -0.0000035800000000, -0.0000021900000000, -0.0000101200000000 ] - [ 0.0000580200000000, -0.0000011200000000, -0.0000133300000000 ] - [ -0.0000035800000000, 0.0000021900000000, -0.0000101200000000 ] - [ -0.0000086500000000, 0.0000000000000000, 0.0000450200000000 ] - [ -0.0000036000000000, 0.0000000000000000, 0.0000098300000000 ] - [ -0.0000618800000000, 0.0000000000000000, -0.0004612700000000 ] - [ 0.0008161500000000, -0.0000021700000000, 0.0000197500000000 ] - [ -0.0000559200000000, -0.0000011800000000, 0.0000145300000000 ] - [ -0.0000572300000000, 0.0000000000000000, 0.0004572800000000 ] - [ -0.0049884600000000, 0.0000094500000000, -0.0000086000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0981719900000000, -0.0014515700000000 ] - [ 0.0000000000000000, -0.0024231700000000, 0.0000237100000000 ] - [ 0.0000000000000000, -0.0001277300000000, -0.0000221800000000 ] - [ 0.0000000000000000, -0.0014452400000000, -0.0088180000000000 ] - [ -0.0000147300000000, 0.0000363600000000, -0.0000036300000000 ] - [ 0.0000000000000000, -0.0000085600000000, 0.0000235000000000 ] - [ 0.0000000000000000, 0.0000252900000000, -0.0004421800000000 ] - [ 0.0000146900000000, 0.0118121800000000, 0.0000234700000000 ] - [ 0.0000147300000000, 0.0000363600000000, -0.0000036300000000 ] - [ 0.0000000000000000, -0.0000011200000000, 0.0000143600000000 ] - [ 0.0000000000000000, -0.0000012000000000, -0.0000135800000000 ] - [ -0.0000146900000000, 0.0118121800000000, 0.0000234700000000 ] - [ 0.0000008500000000, 0.0008087500000000, 0.0000048300000000 ] - [ 0.0000000000000000, -0.0013920100000000, 0.0088573600000000 ] - [ -0.0000008500000000, 0.0008087500000000, 0.0000048300000000 ] - [ 0.0000000000000000, -0.0000025700000000, 0.0004511000000000 ] - [ 0.0000000000000000, -0.0000106800000000, -0.0000225000000000 ] - [ 0.0000000000000000, -0.0000752900000000, 0.0000235600000000 ] - [ 0.0000000000000000, 0.0000689700000000, -0.0000229200000000 ] - [ 0.0000000000000000, -0.0000166700000000, -0.0000108200000000 ] - [ -0.0000141800000000, 0.0026726900000000, 0.0000116300000000 ] - [ 0.0000000000000000, 0.0004101900000000, 0.0000097200000000 ] - [ 0.0000000000000000, 0.0000736800000000, -0.0001498200000000 ] - [ 0.0000151600000000, 0.0000049100000000, 0.0000051500000000 ] - [ 0.0000141800000000, 0.0026726900000000, 0.0000116300000000 ] - [ 0.0000000000000000, -0.0030825000000000, 0.0038544200000000 ] - [ 0.0000000000000000, -0.0031399400000000, -0.0038652300000000 ] - [ -0.0000151600000000, 0.0000049100000000, 0.0000051500000000 ] - [ 0.0000000300000000, 0.0000630900000000, 0.0000008000000000 ] - [ 0.0000000000000000, 0.0000130700000000, 0.0000029800000000 ] - [ -0.0000000300000000, 0.0000630900000000, 0.0000008000000000 ] - [ 0.0000000000000000, 0.0000459100000000, 0.0001603900000000 ] - [ 0.0000000000000000, 0.0000313600000000, -0.0000903000000000 ] - [ 0.0000023500000000, 0.0000364500000000, -0.0000117200000000 ] - [ 0.0000000000000000, -0.0000011600000000, 0.0000084800000000 ] - [ 0.0000000000000000, -0.0001647400000000, -0.0009464800000000 ] - [ -0.0000023500000000, 0.0000364500000000, -0.0000117200000000 ] - [ -0.0000007800000000, -0.0000030200000000, -0.0000146900000000 ] - [ -0.0000006500000000, 0.0000032500000000, 0.0000139200000000 ] - [ 0.0000000000000000, -0.0009457300000000, 0.0008914700000000 ] - [ 0.0000000000000000, -0.0000016900000000, -0.0000201600000000 ] - [ 0.0000000000000000, -0.0009481900000000, -0.0008990300000000 ] - [ 0.0000007800000000, -0.0000030200000000, -0.0000146900000000 ] - [ 0.0000006500000000, 0.0000032500000000, 0.0000139200000000 ] - [ 0.0000108600000000, -0.0018588500000000, 0.0000155500000000 ] - [ -0.0000063900000000, 0.0007930900000000, -0.0000048200000000 ] - [ 0.0000000000000000, 0.0384411100000000, 0.0221154200000000 ] - [ 0.0000000000000000, 0.0000280000000000, 0.0000580100000000 ] - [ 0.0000000000000000, 0.0369622700000000, -0.0209648400000000 ] - [ -0.0000108600000000, -0.0018588500000000, 0.0000155500000000 ] - [ 0.0000063900000000, 0.0007930900000000, -0.0000048200000000 ] - [ -0.0000022000000000, -0.0002434600000000, -0.0000043200000000 ] - [ 0.0000000000000000, 0.0000025000000000, 0.0000121100000000 ] - [ 0.0000000000000000, -0.0001730100000000, 0.0009764300000000 ] - [ 0.0000022000000000, -0.0002434600000000, -0.0000043200000000 ] - [ 0.0000000000000000, -0.0000076000000000, 0.0000291900000000 ] - [ 0.0000000000000000, 0.0000011100000000, -0.0000157900000000 ] - [ 0.0000018700000000, -0.0002448100000000, -0.0000103300000000 ] - [ 0.0000000000000000, 0.0000607100000000, 0.0001074700000000 ] - [ 0.0000000000000000, 0.0000070200000000, 0.0001002100000000 ] - [ -0.0000018700000000, -0.0002448100000000, -0.0000103300000000 ] - [ 0.0001187900000000, 0.0042518900000000, 0.0000687700000000 ] - [ 0.0000044200000000, -0.0006348700000000, 0.0000172600000000 ] - [ 0.0000000000000000, 0.0000022700000000, -0.0000059000000000 ] - [ 0.0000000000000000, 0.0004195100000000, 0.0030710000000000 ] - [ 0.0000000000000000, -0.0000034300000000, -0.0000043800000000 ] - [ -0.0001187900000000, 0.0042518900000000, 0.0000687700000000 ] - [ -0.0000044200000000, -0.0006348700000000, 0.0000172600000000 ] - [ 0.0000020100000000, 0.0000111300000000, 0.0000102900000000 ] - [ -0.0000029800000000, -0.0000118600000000, 0.0000045600000000 ] - [ 0.0000000000000000, -0.0000020300000000, -0.0000084500000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0000136300000000 ] - [ 0.0000000000000000, 0.0000024000000000, -0.0000139100000000 ] - [ -0.0000020100000000, 0.0000111300000000, 0.0000102900000000 ] - [ 0.0000029800000000, -0.0000118600000000, 0.0000045600000000 ] - [ -0.0000025400000000, 0.0000249900000000, -0.0000057400000000 ] - [ 0.0000000000000000, 0.0000707900000000, -0.0000868100000000 ] - [ 0.0000000000000000, 0.0000063500000000, -0.0000722800000000 ] - [ 0.0000025400000000, 0.0000249900000000, -0.0000057400000000 ] - [ 0.0000000000000000, 0.0004300500000000, -0.0030721000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1012597500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000814100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010467000000000 ] - [ 0.0000000000000000, -0.0017457800000000, 0.0034913100000000 ] - [ 0.0003625600000000, 0.0000000000000000, 0.0013299800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011618700000000 ] - [ 0.0000000000000000, 0.0003552300000000, 0.0014287300000000 ] - [ -0.0129312400000000, 0.0000000000000000, -0.0039445800000000 ] - [ -0.0003625600000000, 0.0000000000000000, 0.0013299800000000 ] - [ 0.0000000000000000, -0.0000420200000000, 0.0009221900000000 ] - [ 0.0000000000000000, 0.0000420200000000, 0.0009221900000000 ] - [ 0.0129312400000000, 0.0000000000000000, -0.0039445800000000 ] - [ -0.0003428000000000, 0.0000000000000000, 0.0013927000000000 ] - [ 0.0000000000000000, 0.0017457800000000, 0.0034913100000000 ] - [ 0.0003428000000000, 0.0000000000000000, 0.0013927000000000 ] - [ 0.0000000000000000, -0.0003552300000000, 0.0014287300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011175800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011779300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010459100000000 ] - [ 0.0000000000000000, 0.0003424200000000, 0.0012987400000000 ] - [ -0.0001427600000000, 0.0000000000000000, 0.0034338200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020341200000000 ] - [ 0.0000000000000000, -0.0000034400000000, 0.0014522800000000 ] - [ 0.0004077000000000, 0.0000000000000000, 0.0013278500000000 ] - [ 0.0001427600000000, 0.0000000000000000, 0.0034338200000000 ] - [ 0.0000000000000000, 0.0127585500000000, -0.0029325300000000 ] - [ 0.0000000000000000, -0.0127585500000000, -0.0029325300000000 ] - [ -0.0004077000000000, 0.0000000000000000, 0.0013278500000000 ] - [ 0.0000731200000000, 0.0000000000000000, 0.0010534700000000 ] - [ 0.0000000000000000, -0.0003424200000000, 0.0012987400000000 ] - [ -0.0000731200000000, 0.0000000000000000, 0.0010534700000000 ] - [ 0.0000000000000000, 0.0000034400000000, 0.0014522800000000 ] - [ 0.0000000000000000, 0.0004162600000000, -0.0005577200000000 ] - [ 0.0001318300000000, 0.0000000000000000, -0.0009173300000000 ] - [ 0.0000000000000000, 0.0001721100000000, -0.0008497400000000 ] - [ 0.0000000000000000, -0.0000959300000000, -0.0009671600000000 ] - [ -0.0001318300000000, 0.0000000000000000, -0.0009173300000000 ] - [ -0.0002070900000000, 0.0000000000000000, -0.0008115400000000 ] - [ 0.0001997900000000, 0.0000000000000000, -0.0007806400000000 ] - [ 0.0000000000000000, 0.0015133700000000, 0.0035248300000000 ] - [ 0.0000000000000000, 0.0000793800000000, -0.0006817100000000 ] - [ 0.0000000000000000, -0.0015133700000000, 0.0035248300000000 ] - [ 0.0002070900000000, 0.0000000000000000, -0.0008115400000000 ] - [ -0.0001997900000000, 0.0000000000000000, -0.0007806400000000 ] - [ -0.0014615700000000, 0.0000000000000000, -0.0005051100000000 ] - [ -0.0000156000000000, 0.0000000000000000, -0.0015414000000000 ] - [ 0.0000000000000000, 0.0247156400000000, 0.0229241100000000 ] - [ 0.0000000000000000, -0.0004162600000000, -0.0005577200000000 ] - [ 0.0000000000000000, -0.0247156400000000, 0.0229241100000000 ] - [ 0.0014615700000000, 0.0000000000000000, -0.0005051100000000 ] - [ 0.0000156000000000, 0.0000000000000000, -0.0015414000000000 ] - [ 0.0000157500000000, 0.0000000000000000, -0.0006934900000000 ] - [ 0.0000000000000000, -0.0001721100000000, -0.0008497400000000 ] - [ 0.0000000000000000, 0.0000959300000000, -0.0009671600000000 ] - [ -0.0000157500000000, 0.0000000000000000, -0.0006934900000000 ] - [ 0.0000000000000000, -0.0000793800000000, -0.0006817100000000 ] - [ 0.0000000000000000, 0.0001301300000000, -0.0007909700000000 ] - [ 0.0000415300000000, 0.0000000000000000, -0.0005334000000000 ] - [ 0.0000000000000000, -0.0007181700000000, -0.0006642200000000 ] - [ 0.0000000000000000, -0.0002766200000000, -0.0008149700000000 ] - [ -0.0000415300000000, 0.0000000000000000, -0.0005334000000000 ] - [ 0.0241204500000000, 0.0000000000000000, 0.0259629100000000 ] - [ -0.0000292600000000, 0.0000000000000000, 0.0035757600000000 ] - [ 0.0000000000000000, -0.0000693800000000, -0.0006826700000000 ] - [ 0.0000000000000000, -0.0011985100000000, -0.0022469000000000 ] - [ 0.0000000000000000, 0.0000693800000000, -0.0006826700000000 ] - [ -0.0241204500000000, 0.0000000000000000, 0.0259629100000000 ] - [ 0.0000292600000000, 0.0000000000000000, 0.0035757600000000 ] - [ -0.0001741100000000, 0.0000000000000000, -0.0008782600000000 ] - [ -0.0000844600000000, 0.0000000000000000, -0.0006524100000000 ] - [ 0.0000000000000000, -0.0001779700000000, -0.0008848600000000 ] - [ 0.0000000000000000, -0.0001301300000000, -0.0007909700000000 ] - [ 0.0000000000000000, 0.0001779700000000, -0.0008848600000000 ] - [ 0.0001741100000000, 0.0000000000000000, -0.0008782600000000 ] - [ 0.0000844600000000, 0.0000000000000000, -0.0006524100000000 ] - [ 0.0001358100000000, 0.0000000000000000, -0.0008743900000000 ] - [ 0.0000000000000000, 0.0007181700000000, -0.0006642200000000 ] - [ 0.0000000000000000, 0.0002766200000000, -0.0008149700000000 ] - [ -0.0001358100000000, 0.0000000000000000, -0.0008743900000000 ] - [ 0.0000000000000000, 0.0011985100000000, -0.0022469000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1015483400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001210100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010904600000000 ] - [ 0.0000000000000000, 0.0016858300000000, -0.0034977600000000 ] - [ -0.0003928500000000, 0.0000000000000000, -0.0013387700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011162400000000 ] - [ 0.0000000000000000, -0.0003268700000000, -0.0014210300000000 ] - [ 0.0129707700000000, 0.0000000000000000, 0.0039758100000000 ] - [ 0.0003928500000000, 0.0000000000000000, -0.0013387700000000 ] - [ 0.0000000000000000, 0.0000421300000000, -0.0009222600000000 ] - [ 0.0000000000000000, -0.0000421300000000, -0.0009222600000000 ] - [ -0.0129707700000000, 0.0000000000000000, 0.0039758100000000 ] - [ 0.0003464900000000, 0.0000000000000000, -0.0013820500000000 ] - [ 0.0000000000000000, -0.0016858300000000, -0.0034977600000000 ] - [ -0.0003464900000000, 0.0000000000000000, -0.0013820500000000 ] - [ 0.0000000000000000, 0.0003268700000000, -0.0014210300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011631400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011321400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010911700000000 ] - [ 0.0000000000000000, -0.0003729500000000, -0.0013083400000000 ] - [ 0.0001426400000000, 0.0000000000000000, -0.0034309900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020789300000000 ] - [ 0.0000000000000000, 0.0000338800000000, -0.0014483200000000 ] - [ -0.0003771400000000, 0.0000000000000000, -0.0013183300000000 ] - [ -0.0001426400000000, 0.0000000000000000, -0.0034309900000000 ] - [ 0.0000000000000000, -0.0127609300000000, 0.0028987900000000 ] - [ 0.0000000000000000, 0.0127609300000000, 0.0028987900000000 ] - [ 0.0003771400000000, 0.0000000000000000, -0.0013183300000000 ] - [ -0.0000723400000000, 0.0000000000000000, -0.0010535500000000 ] - [ 0.0000000000000000, 0.0003729500000000, -0.0013083400000000 ] - [ 0.0000723400000000, 0.0000000000000000, -0.0010535500000000 ] - [ 0.0000000000000000, -0.0000338800000000, -0.0014483200000000 ] - [ 0.0000000000000000, -0.0004117200000000, 0.0005266500000000 ] - [ -0.0001280900000000, 0.0000000000000000, 0.0008943800000000 ] - [ 0.0000000000000000, -0.0001750500000000, 0.0008713600000000 ] - [ 0.0000000000000000, 0.0001023300000000, 0.0009987700000000 ] - [ 0.0001280900000000, 0.0000000000000000, 0.0008943800000000 ] - [ 0.0002064900000000, 0.0000000000000000, 0.0007826600000000 ] - [ -0.0002004300000000, 0.0000000000000000, 0.0008093000000000 ] - [ 0.0000000000000000, -0.0015228300000000, -0.0035469400000000 ] - [ 0.0000000000000000, -0.0000707100000000, 0.0006935400000000 ] - [ 0.0000000000000000, 0.0015228300000000, -0.0035469400000000 ] - [ -0.0002064900000000, 0.0000000000000000, 0.0007826600000000 ] - [ 0.0002004300000000, 0.0000000000000000, 0.0008093000000000 ] - [ 0.0014888600000000, 0.0000000000000000, 0.0005397800000000 ] - [ 0.0000097200000000, 0.0000000000000000, 0.0015433500000000 ] - [ 0.0000000000000000, -0.0240702800000000, -0.0227857200000000 ] - [ 0.0000000000000000, 0.0004117200000000, 0.0005266500000000 ] - [ 0.0000000000000000, 0.0240702800000000, -0.0227857200000000 ] - [ -0.0014888600000000, 0.0000000000000000, 0.0005397800000000 ] - [ -0.0000097200000000, 0.0000000000000000, 0.0015433500000000 ] - [ -0.0000231600000000, 0.0000000000000000, 0.0006830500000000 ] - [ 0.0000000000000000, 0.0001750500000000, 0.0008713600000000 ] - [ 0.0000000000000000, -0.0001023300000000, 0.0009987700000000 ] - [ 0.0000231600000000, 0.0000000000000000, 0.0006830500000000 ] - [ 0.0000000000000000, 0.0000707100000000, 0.0006935400000000 ] - [ 0.0000000000000000, -0.0001295400000000, 0.0007625200000000 ] - [ -0.0000404700000000, 0.0000000000000000, 0.0005118600000000 ] - [ 0.0000000000000000, 0.0007130900000000, 0.0006884800000000 ] - [ 0.0000000000000000, 0.0002770400000000, 0.0008434400000000 ] - [ 0.0000404700000000, 0.0000000000000000, 0.0005118600000000 ] - [ -0.0248981400000000, 0.0000000000000000, -0.0263126300000000 ] - [ 0.0000384700000000, 0.0000000000000000, -0.0035347900000000 ] - [ 0.0000000000000000, 0.0000780600000000, 0.0006707400000000 ] - [ 0.0000000000000000, 0.0011848200000000, 0.0022385300000000 ] - [ 0.0000000000000000, -0.0000780600000000, 0.0006707400000000 ] - [ 0.0248981400000000, 0.0000000000000000, -0.0263126300000000 ] - [ -0.0000384700000000, 0.0000000000000000, -0.0035347900000000 ] - [ 0.0001773200000000, 0.0000000000000000, 0.0008997700000000 ] - [ 0.0000756300000000, 0.0000000000000000, 0.0006643300000000 ] - [ 0.0000000000000000, 0.0001744800000000, 0.0008629800000000 ] - [ 0.0000000000000000, 0.0001295400000000, 0.0007625200000000 ] - [ 0.0000000000000000, -0.0001744800000000, 0.0008629800000000 ] - [ -0.0001773200000000, 0.0000000000000000, 0.0008997700000000 ] - [ -0.0000756300000000, 0.0000000000000000, 0.0006643300000000 ] - [ -0.0001442700000000, 0.0000000000000000, 0.0008638100000000 ] - [ 0.0000000000000000, -0.0007130900000000, 0.0006884800000000 ] - [ 0.0000000000000000, -0.0002770400000000, 0.0008434400000000 ] - [ 0.0001442700000000, 0.0000000000000000, 0.0008638100000000 ] - [ 0.0000000000000000, -0.0011848200000000, 0.0022385300000000 ]- atom: 4 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012488000000000, -0.0000145800000000, -0.0000239500000000 ] - [ 0.0118117400000000, -0.0000275000000000, 0.0000091100000000 ] - [ 0.0026725500000000, 0.0000217500000000, -0.0000157500000000 ] - [ -0.0754442600000000, -0.0005990200000000, -0.0000376400000000 ] - [ 0.0000330800000000, 0.0000019500000000, 0.0004926700000000 ] - [ 0.0001356800000000, 0.0000010100000000, 0.0000227600000000 ] - [ -0.0016276400000000, 0.0000182700000000, 0.0000017400000000 ] - [ -0.0003338400000000, -0.0003036800000000, 0.0070527300000000 ] - [ 0.0000633700000000, -0.0000024300000000, -0.0005030500000000 ] - [ -0.0000678500000000, -0.0000001000000000, -0.0000002100000000 ] - [ -0.0000702400000000, 0.0000001300000000, -0.0000003300000000 ] - [ -0.0003604500000000, 0.0003002900000000, -0.0070607100000000 ] - [ 0.0007238500000000, 0.0000884900000000, 0.0088845100000000 ] - [ -0.0217920000000000, -0.0000090800000000, -0.0000079200000000 ] - [ 0.0007169800000000, -0.0000884400000000, -0.0088644500000000 ] - [ -0.0013737300000000, -0.0000161500000000, 0.0000083000000000 ] - [ 0.0000308300000000, -0.0000000600000000, -0.0000232200000000 ] - [ 0.0000047300000000, -0.0000000300000000, 0.0000225300000000 ] - [ 0.0000362100000000, 0.0000001000000000, -0.0000232500000000 ] - [ -0.0000092100000000, -0.0000152300000000, -0.0000050700000000 ] - [ -0.0000321400000000, 0.0000026700000000, 0.0003666700000000 ] - [ 0.0006604400000000, 0.0000011000000000, 0.0000225400000000 ] - [ -0.0000489800000000, 0.0000150400000000, 0.0000042900000000 ] - [ 0.0000137800000000, 0.0000002700000000, 0.0000380800000000 ] - [ -0.0000019000000000, -0.0000017800000000, -0.0003764700000000 ] - [ -0.0010128700000000, 0.0000008300000000, -0.0000030000000000 ] - [ -0.0012245600000000, -0.0000006900000000, -0.0000005300000000 ] - [ -0.0000161800000000, -0.0000003300000000, -0.0000297900000000 ] - [ 0.0000000600000000, -0.0000002000000000, 0.0000140900000000 ] - [ -0.0000075200000000, 0.0000152400000000, -0.0000049800000000 ] - [ 0.0000000500000000, 0.0000002100000000, -0.0000146900000000 ] - [ -0.0000467100000000, -0.0000149300000000, 0.0000039500000000 ] - [ 0.0015778800000000, -0.0000084200000000, -0.0000987100000000 ] - [ 0.0003202900000000, 0.0001266900000000, -0.0010770000000000 ] - [ 0.0002559000000000, -0.0000031200000000, 0.0000120300000000 ] - [ -0.0018073700000000, 0.0000005600000000, 0.0000094900000000 ] - [ 0.0003192900000000, -0.0001328200000000, 0.0010559000000000 ] - [ 0.0000064300000000, -0.0000051200000000, -0.0000463300000000 ] - [ 0.0000122400000000, 0.0000023700000000, -0.0000487300000000 ] - [ -0.0004119800000000, 0.0000022300000000, -0.0000075300000000 ] - [ -0.0000339200000000, 0.0000026200000000, 0.0000047100000000 ] - [ -0.0000690000000000, -0.0000013300000000, -0.0000006800000000 ] - [ 0.0000085000000000, 0.0000052600000000, 0.0000178100000000 ] - [ 0.0000148000000000, -0.0000024900000000, 0.0000781800000000 ] - [ 0.0055343000000000, -0.0060108200000000, 0.0002040900000000 ] - [ 0.0339270600000000, 0.0217284100000000, -0.0026727100000000 ] - [ 0.0016879000000000, -0.0000004800000000, 0.0000039100000000 ] - [ 0.0018225200000000, -0.0000151000000000, -0.0000377800000000 ] - [ 0.0034722600000000, 0.0000183800000000, 0.0000629400000000 ] - [ 0.0052365000000000, 0.0057223800000000, -0.0001837700000000 ] - [ 0.0331208900000000, -0.0207985600000000, 0.0027368700000000 ] - [ 0.0006911000000000, -0.0003628100000000, -0.0007244500000000 ] - [ 0.0001609300000000, 0.0000021300000000, 0.0000101500000000 ] - [ -0.0024697000000000, -0.0000017100000000, 0.0000265900000000 ] - [ 0.0006942000000000, 0.0003612800000000, 0.0007137000000000 ] - [ -0.0000438400000000, -0.0000024700000000, 0.0000051800000000 ] - [ -0.0000054800000000, 0.0000010200000000, -0.0000140300000000 ] - [ 0.0000029700000000, 0.0000061700000000, 0.0000247400000000 ] - [ -0.0000916600000000, -0.0000021500000000, 0.0000105400000000 ] - [ 0.0000052600000000, 0.0000012100000000, 0.0000149300000000 ] - [ -0.0000010300000000, -0.0000063600000000, -0.0000456300000000 ] - [ 0.0001396200000000, -0.0000804100000000, 0.0006638900000000 ] - [ 0.0002784400000000, 0.0003023000000000, 0.0007194700000000 ] - [ 0.0000240600000000, 0.0000025300000000, -0.0000041200000000 ] - [ 0.0002268200000000, 0.0000021100000000, 0.0000054400000000 ] - [ 0.0000211200000000, -0.0000024300000000, -0.0000046200000000 ] - [ 0.0001432100000000, 0.0000827500000000, -0.0006922400000000 ] - [ 0.0002823100000000, -0.0003046000000000, -0.0006886300000000 ] - [ 0.0000022100000000, -0.0000001400000000, 0.0000105000000000 ] - [ -0.0000014200000000, 0.0000002200000000, 0.0000051200000000 ] - [ -0.0000047200000000, -0.0000020700000000, -0.0000106400000000 ] - [ -0.0000052100000000, -0.0000010400000000, -0.0000143100000000 ] - [ -0.0000053700000000, 0.0000020900000000, -0.0000103700000000 ] - [ -0.0000020900000000, 0.0000001800000000, 0.0000115600000000 ] - [ 0.0000037400000000, -0.0000001800000000, 0.0000044700000000 ] - [ 0.0000021800000000, -0.0000001600000000, 0.0000123800000000 ] - [ -0.0000888900000000, 0.0000023500000000, 0.0000117100000000 ] - [ 0.0000067100000000, -0.0000011400000000, 0.0000144600000000 ] - [ 0.0000073500000000, 0.0000001800000000, -0.0000211200000000 ] - [ 0.0003506500000000, -0.0000026000000000, 0.0000036900000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0014288700000000, -0.0017392000000000 ] - [ 0.0000000000000000, -0.0032284100000000, -0.0129163400000000 ] - [ 0.0000000000000000, 0.0000493600000000, -0.0001604300000000 ] - [ 0.0000000000000000, -0.0811493700000000, -0.0116706100000000 ] - [ 0.0001349500000000, -0.0000171000000000, 0.0008997600000000 ] - [ 0.0000000000000000, 0.0000120100000000, 0.0003641300000000 ] - [ 0.0000000000000000, -0.0019239800000000, 0.0000340000000000 ] - [ -0.0016405300000000, -0.0003431300000000, 0.0058518900000000 ] - [ -0.0001349500000000, -0.0000171000000000, 0.0008997600000000 ] - [ 0.0000000000000000, 0.0000724300000000, 0.0003118100000000 ] - [ 0.0000000000000000, -0.0000765400000000, 0.0003162200000000 ] - [ 0.0016405300000000, -0.0003431300000000, 0.0058518900000000 ] - [ 0.0000631600000000, -0.0005810000000000, 0.0087727100000000 ] - [ 0.0000000000000000, 0.0223258300000000, -0.0019450300000000 ] - [ -0.0000631600000000, -0.0005810000000000, 0.0087727100000000 ] - [ 0.0000000000000000, 0.0015806700000000, 0.0000576300000000 ] - [ 0.0000000000000000, -0.0000019600000000, 0.0003346100000000 ] - [ 0.0000000000000000, -0.0000022200000000, 0.0004156200000000 ] - [ 0.0000000000000000, 0.0000046100000000, 0.0003548300000000 ] - [ 0.0000000000000000, 0.0001090900000000, 0.0004442900000000 ] - [ 0.0001354500000000, 0.0000484600000000, 0.0008313500000000 ] - [ 0.0000000000000000, 0.0000603700000000, 0.0000053600000000 ] - [ 0.0000000000000000, 0.0001019300000000, 0.0004701000000000 ] - [ 0.0001578500000000, -0.0000011900000000, 0.0004908300000000 ] - [ -0.0001354500000000, 0.0000484600000000, 0.0008313500000000 ] - [ 0.0000000000000000, 0.0010025900000000, 0.0004946800000000 ] - [ 0.0000000000000000, -0.0012508800000000, 0.0008438200000000 ] - [ -0.0001578500000000, -0.0000011900000000, 0.0004908300000000 ] - [ 0.0000197700000000, -0.0000004900000000, 0.0003331400000000 ] - [ 0.0000000000000000, -0.0001116100000000, 0.0004428700000000 ] - [ -0.0000197700000000, -0.0000004900000000, 0.0003331400000000 ] - [ 0.0000000000000000, -0.0000990800000000, 0.0004525300000000 ] - [ 0.0000000000000000, 0.0051214500000000, -0.0010996900000000 ] - [ 0.0003155000000000, 0.0000602200000000, -0.0012354800000000 ] - [ 0.0000000000000000, 0.0005081800000000, -0.0002750300000000 ] - [ 0.0000000000000000, 0.0023901100000000, 0.0002807300000000 ] - [ -0.0003155000000000, 0.0000602200000000, -0.0012354800000000 ] - [ -0.0000718000000000, 0.0000061100000000, -0.0002369700000000 ] - [ 0.0000817800000000, -0.0000004000000000, -0.0003162600000000 ] - [ 0.0000000000000000, -0.0001885500000000, -0.0026938200000000 ] - [ 0.0000000000000000, 0.0000382200000000, -0.0003134200000000 ] - [ 0.0000000000000000, 0.0000161600000000, -0.0013193100000000 ] - [ 0.0000718000000000, 0.0000061100000000, -0.0002369700000000 ] - [ -0.0000817800000000, -0.0000004000000000, -0.0003162600000000 ] - [ -0.0052869800000000, 0.0106530700000000, 0.0026695300000000 ] - [ 0.0208375800000000, 0.0186590600000000, -0.0033794800000000 ] - [ 0.0000000000000000, -0.0020771600000000, 0.0004988500000000 ] - [ 0.0000000000000000, -0.0030713400000000, -0.0013984700000000 ] - [ 0.0000000000000000, 0.0064057600000000, 0.0051709200000000 ] - [ 0.0052869800000000, 0.0106530700000000, 0.0026695300000000 ] - [ -0.0208375800000000, 0.0186590600000000, -0.0033794800000000 ] - [ -0.0000768300000000, 0.0002758900000000, 0.0007802200000000 ] - [ 0.0000000000000000, -0.0003818400000000, -0.0003425900000000 ] - [ 0.0000000000000000, -0.0030739700000000, 0.0006176700000000 ] - [ 0.0000768300000000, 0.0002758900000000, 0.0007802200000000 ] - [ 0.0000000000000000, -0.0000439300000000, -0.0003217900000000 ] - [ 0.0000000000000000, 0.0000643400000000, -0.0002869600000000 ] - [ 0.0000494400000000, -0.0000011700000000, -0.0002774300000000 ] - [ 0.0000000000000000, -0.0000469300000000, -0.0003272400000000 ] - [ 0.0000000000000000, -0.0000765100000000, -0.0002595500000000 ] - [ -0.0000494400000000, -0.0000011700000000, -0.0002774300000000 ] - [ -0.0001919400000000, 0.0001947000000000, -0.0009202100000000 ] - [ 0.0003557000000000, 0.0001491600000000, 0.0003790100000000 ] - [ 0.0000000000000000, -0.0000030500000000, -0.0002459100000000 ] - [ 0.0000000000000000, -0.0001441100000000, -0.0002545000000000 ] - [ 0.0000000000000000, 0.0000073800000000, -0.0002471200000000 ] - [ 0.0001919400000000, 0.0001947000000000, -0.0009202100000000 ] - [ -0.0003557000000000, 0.0001491600000000, 0.0003790100000000 ] - [ -0.0000547300000000, 0.0000001700000000, -0.0002883900000000 ] - [ -0.0000283700000000, -0.0000001600000000, -0.0002280900000000 ] - [ 0.0000000000000000, -0.0000514500000000, -0.0003065800000000 ] - [ 0.0000000000000000, -0.0000638800000000, -0.0002831900000000 ] - [ 0.0000000000000000, 0.0000513600000000, -0.0003058800000000 ] - [ 0.0000547300000000, 0.0000001700000000, -0.0002883900000000 ] - [ 0.0000283700000000, -0.0000001600000000, -0.0002280900000000 ] - [ 0.0000278000000000, -0.0000003200000000, -0.0002601000000000 ] - [ 0.0000000000000000, 0.0000504200000000, -0.0002605400000000 ] - [ 0.0000000000000000, 0.0000783000000000, -0.0002633700000000 ] - [ -0.0000278000000000, -0.0000003200000000, -0.0002601000000000 ] - [ 0.0000000000000000, 0.0002412900000000, -0.0004061600000000 ]- atom: 4 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0014089600000000, 0.0016925400000000 ] - [ 0.0000000000000000, 0.0032031500000000, 0.0129857400000000 ] - [ 0.0000000000000000, -0.0000115600000000, 0.0001252600000000 ] - [ 0.0000000000000000, 0.0809037700000000, 0.0117037800000000 ] - [ -0.0001655700000000, 0.0000169400000000, -0.0009092100000000 ] - [ 0.0000000000000000, -0.0000104200000000, -0.0003180900000000 ] - [ 0.0000000000000000, 0.0019603200000000, -0.0000208300000000 ] - [ 0.0016792700000000, 0.0003510200000000, -0.0058671600000000 ] - [ 0.0001655700000000, 0.0000169400000000, -0.0009092100000000 ] - [ 0.0000000000000000, -0.0000725700000000, -0.0003114200000000 ] - [ 0.0000000000000000, 0.0000768100000000, -0.0003160600000000 ] - [ -0.0016792700000000, 0.0003510200000000, -0.0058671600000000 ] - [ -0.0000670100000000, 0.0005719600000000, -0.0087483500000000 ] - [ 0.0000000000000000, -0.0222053000000000, 0.0019295600000000 ] - [ 0.0000670100000000, 0.0005719600000000, -0.0087483500000000 ] - [ 0.0000000000000000, -0.0016119700000000, -0.0000370100000000 ] - [ 0.0000000000000000, 0.0000019400000000, -0.0003803500000000 ] - [ 0.0000000000000000, 0.0000022400000000, -0.0003695400000000 ] - [ 0.0000000000000000, -0.0000043600000000, -0.0004005300000000 ] - [ 0.0000000000000000, -0.0001390100000000, -0.0004535300000000 ] - [ -0.0001650300000000, -0.0000479600000000, -0.0008417300000000 ] - [ 0.0000000000000000, -0.0000588600000000, 0.0000423600000000 ] - [ 0.0000000000000000, -0.0000715000000000, -0.0004605300000000 ] - [ -0.0001278000000000, 0.0000012400000000, -0.0004814400000000 ] - [ 0.0001650300000000, -0.0000479600000000, -0.0008417300000000 ] - [ 0.0000000000000000, -0.0010047500000000, -0.0004994900000000 ] - [ 0.0000000000000000, 0.0012543500000000, -0.0008475200000000 ] - [ 0.0001278000000000, 0.0000012400000000, -0.0004814400000000 ] - [ -0.0000197500000000, 0.0000005600000000, -0.0003330900000000 ] - [ 0.0000000000000000, 0.0001417300000000, -0.0004519500000000 ] - [ 0.0000197500000000, 0.0000005600000000, -0.0003330900000000 ] - [ 0.0000000000000000, 0.0000689100000000, -0.0004434700000000 ] - [ 0.0000000000000000, -0.0051479300000000, 0.0009240100000000 ] - [ -0.0003145100000000, -0.0000644700000000, 0.0012146900000000 ] - [ 0.0000000000000000, -0.0005142300000000, 0.0002978500000000 ] - [ 0.0000000000000000, -0.0023776700000000, -0.0002804500000000 ] - [ 0.0003145100000000, -0.0000644700000000, 0.0012146900000000 ] - [ 0.0000685700000000, -0.0000059600000000, 0.0002081900000000 ] - [ -0.0000851600000000, 0.0000004300000000, 0.0003448700000000 ] - [ 0.0000000000000000, 0.0001918100000000, 0.0026905500000000 ] - [ 0.0000000000000000, -0.0000351000000000, 0.0003201400000000 ] - [ 0.0000000000000000, -0.0000209400000000, 0.0013288600000000 ] - [ -0.0000685700000000, -0.0000059600000000, 0.0002081900000000 ] - [ 0.0000851600000000, 0.0000004300000000, 0.0003448700000000 ] - [ 0.0057295600000000, -0.0111296000000000, -0.0026865300000000 ] - [ -0.0200456700000000, -0.0181179300000000, 0.0034123200000000 ] - [ 0.0000000000000000, 0.0020733600000000, -0.0005111000000000 ] - [ 0.0000000000000000, 0.0030611600000000, 0.0013545500000000 ] - [ 0.0000000000000000, -0.0063673400000000, -0.0050847300000000 ] - [ -0.0057295600000000, -0.0111296000000000, -0.0026865300000000 ] - [ 0.0200456700000000, -0.0181179300000000, 0.0034123200000000 ] - [ 0.0000739700000000, -0.0002755300000000, -0.0007902100000000 ] - [ 0.0000000000000000, 0.0003869200000000, 0.0003624200000000 ] - [ 0.0000000000000000, 0.0030719400000000, -0.0005825300000000 ] - [ -0.0000739700000000, -0.0002755300000000, -0.0007902100000000 ] - [ 0.0000000000000000, 0.0000412700000000, 0.0003291800000000 ] - [ 0.0000000000000000, -0.0000611200000000, 0.0002587400000000 ] - [ -0.0000448700000000, 0.0000011100000000, 0.0002564800000000 ] - [ 0.0000000000000000, 0.0000426400000000, 0.0003473500000000 ] - [ 0.0000000000000000, 0.0000797400000000, 0.0002884800000000 ] - [ 0.0000448700000000, 0.0000011100000000, 0.0002564800000000 ] - [ 0.0001872500000000, -0.0001936200000000, 0.0008936500000000 ] - [ -0.0003619500000000, -0.0001525300000000, -0.0003514700000000 ] - [ 0.0000000000000000, 0.0000058700000000, 0.0002391900000000 ] - [ 0.0000000000000000, 0.0001468600000000, 0.0002624200000000 ] - [ 0.0000000000000000, -0.0000098000000000, 0.0002394700000000 ] - [ -0.0001872500000000, -0.0001936200000000, 0.0008936500000000 ] - [ 0.0003619500000000, -0.0001525300000000, -0.0003514700000000 ] - [ 0.0000593300000000, -0.0000001200000000, 0.0003090400000000 ] - [ 0.0000254300000000, 0.0000002400000000, 0.0002351800000000 ] - [ 0.0000000000000000, 0.0000467900000000, 0.0002854200000000 ] - [ 0.0000000000000000, 0.0000607400000000, 0.0002542500000000 ] - [ 0.0000000000000000, -0.0000465300000000, 0.0002852200000000 ] - [ -0.0000593300000000, -0.0000001200000000, 0.0003090400000000 ] - [ -0.0000254300000000, 0.0000002400000000, 0.0002351800000000 ] - [ -0.0000305900000000, 0.0000002200000000, 0.0002529500000000 ] - [ 0.0000000000000000, -0.0000457100000000, 0.0002823000000000 ] - [ 0.0000000000000000, -0.0000812700000000, 0.0002914800000000 ] - [ 0.0000305900000000, 0.0000002200000000, 0.0002529500000000 ] - [ 0.0000000000000000, -0.0002453200000000, 0.0004116000000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0088382400000000, 0.0034530800000000 ] - [ 0.0000000000000000, -0.0032733800000000, -0.0039553000000000 ] - [ 0.0000000000000000, -0.0101601400000000, 0.0034278000000000 ] - [ 0.0000000000000000, -0.0114714300000000, -0.0711231200000000 ] - [ 0.0008220400000000, 0.0003720900000000, 0.0015506400000000 ] - [ 0.0000000000000000, -0.0004469700000000, 0.0014485100000000 ] - [ 0.0000000000000000, 0.0000438700000000, -0.0030991900000000 ] - [ 0.0058584200000000, 0.0070368000000000, -0.0031881400000000 ] - [ -0.0008220400000000, 0.0003720900000000, 0.0015506400000000 ] - [ 0.0000000000000000, -0.0000190200000000, 0.0010015000000000 ] - [ 0.0000000000000000, 0.0000096600000000, 0.0008678400000000 ] - [ -0.0058584200000000, 0.0070368000000000, -0.0031881400000000 ] - [ 0.0077085100000000, 0.0081504400000000, -0.0020517100000000 ] - [ 0.0000000000000000, 0.0019463400000000, -0.0048530400000000 ] - [ -0.0077085100000000, 0.0081504400000000, -0.0020517100000000 ] - [ 0.0000000000000000, -0.0000634300000000, 0.0000493600000000 ] - [ 0.0000000000000000, -0.0000070000000000, 0.0012805300000000 ] - [ 0.0000000000000000, -0.0000140500000000, 0.0013463900000000 ] - [ 0.0000000000000000, -0.0000031500000000, 0.0013113100000000 ] - [ 0.0000000000000000, 0.0004340100000000, 0.0014803400000000 ] - [ 0.0008895500000000, 0.0004975900000000, 0.0015498100000000 ] - [ 0.0000000000000000, -0.0001542400000000, 0.0014746600000000 ] - [ 0.0000000000000000, 0.0004802800000000, 0.0013451100000000 ] - [ 0.0005011300000000, 0.0000340000000000, 0.0015312700000000 ] - [ -0.0008895500000000, 0.0004975900000000, 0.0015498100000000 ] - [ 0.0000000000000000, -0.0001059700000000, 0.0005194400000000 ] - [ 0.0000000000000000, -0.0000346700000000, -0.0022304200000000 ] - [ -0.0005011300000000, 0.0000340000000000, 0.0015312700000000 ] - [ 0.0000765400000000, 0.0000169300000000, 0.0010521400000000 ] - [ 0.0000000000000000, -0.0004325200000000, 0.0014963400000000 ] - [ -0.0000765400000000, 0.0000169300000000, 0.0010521400000000 ] - [ 0.0000000000000000, -0.0004628900000000, 0.0014798400000000 ] - [ 0.0000000000000000, 0.0006221900000000, 0.0277221100000000 ] - [ 0.0014271500000000, 0.0013090700000000, -0.0010918300000000 ] - [ 0.0000000000000000, 0.0004889900000000, -0.0017712300000000 ] - [ 0.0000000000000000, 0.0000063200000000, 0.0017868000000000 ] - [ -0.0014271500000000, 0.0013090700000000, -0.0010918300000000 ] - [ -0.0001643400000000, -0.0000513000000000, -0.0009026000000000 ] - [ 0.0002999400000000, 0.0000581800000000, -0.0009252500000000 ] - [ 0.0000000000000000, 0.0002042200000000, 0.0026699100000000 ] - [ 0.0000000000000000, 0.0000185100000000, -0.0006397100000000 ] - [ 0.0000000000000000, -0.0013900700000000, 0.0008311300000000 ] - [ 0.0001643400000000, -0.0000513000000000, -0.0009026000000000 ] - [ -0.0002999400000000, 0.0000581800000000, -0.0009252500000000 ] - [ 0.0006616100000000, 0.0013134200000000, 0.0067070400000000 ] - [ -0.0001962300000000, -0.0017743100000000, 0.0073187500000000 ] - [ 0.0000000000000000, -0.0000847900000000, 0.0019127800000000 ] - [ 0.0000000000000000, 0.0007296300000000, 0.0016139200000000 ] - [ 0.0000000000000000, 0.0023328000000000, 0.0242810400000000 ] - [ -0.0006616100000000, 0.0013134200000000, 0.0067070400000000 ] - [ 0.0001962300000000, -0.0017743100000000, 0.0073187500000000 ] - [ 0.0014776200000000, -0.0014992900000000, -0.0000430300000000 ] - [ 0.0000000000000000, -0.0002758200000000, -0.0008192700000000 ] - [ 0.0000000000000000, -0.0001973100000000, 0.0046707900000000 ] - [ -0.0014776200000000, -0.0014992900000000, -0.0000430300000000 ] - [ 0.0000000000000000, -0.0000650300000000, -0.0005641600000000 ] - [ 0.0000000000000000, 0.0002311400000000, -0.0009117100000000 ] - [ 0.0001054300000000, -0.0000652300000000, -0.0010149300000000 ] - [ 0.0000000000000000, 0.0001245100000000, -0.0006918600000000 ] - [ 0.0000000000000000, -0.0002331700000000, -0.0008941100000000 ] - [ -0.0001054300000000, -0.0000652300000000, -0.0010149300000000 ] - [ -0.0012486300000000, 0.0010363100000000, -0.0009648900000000 ] - [ -0.0011380900000000, -0.0011277800000000, -0.0007738400000000 ] - [ 0.0000000000000000, -0.0000797600000000, -0.0008295700000000 ] - [ 0.0000000000000000, -0.0000673600000000, -0.0006122100000000 ] - [ 0.0000000000000000, 0.0000640200000000, -0.0007727500000000 ] - [ 0.0012486300000000, 0.0010363100000000, -0.0009648900000000 ] - [ 0.0011380900000000, -0.0011277800000000, -0.0007738400000000 ] - [ -0.0001888300000000, -0.0000019400000000, -0.0009897700000000 ] - [ -0.0000917800000000, -0.0000033500000000, -0.0007692000000000 ] - [ 0.0000000000000000, -0.0001913900000000, -0.0009948700000000 ] - [ 0.0000000000000000, -0.0002332400000000, -0.0009174700000000 ] - [ 0.0000000000000000, 0.0001901300000000, -0.0009951200000000 ] - [ 0.0001888300000000, -0.0000019400000000, -0.0009897700000000 ] - [ 0.0000917800000000, -0.0000033500000000, -0.0007692000000000 ] - [ 0.0000774000000000, 0.0000050300000000, -0.0007567100000000 ] - [ 0.0000000000000000, -0.0001637600000000, -0.0008471400000000 ] - [ 0.0000000000000000, 0.0002291800000000, -0.0009291600000000 ] - [ -0.0000774000000000, 0.0000050300000000, -0.0007567100000000 ] - [ 0.0000000000000000, -0.0003003600000000, -0.0014945900000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0088364800000000, -0.0035363900000000 ] - [ 0.0000000000000000, 0.0032584700000000, 0.0039645700000000 ] - [ 0.0000000000000000, 0.0101610000000000, -0.0034373000000000 ] - [ 0.0000000000000000, 0.0119038700000000, 0.0710464800000000 ] - [ -0.0008508400000000, -0.0003711200000000, -0.0015599100000000 ] - [ 0.0000000000000000, 0.0004464400000000, -0.0014017100000000 ] - [ 0.0000000000000000, -0.0000110800000000, 0.0031018500000000 ] - [ -0.0058607400000000, -0.0070766000000000, 0.0031966100000000 ] - [ 0.0008508400000000, -0.0003711200000000, -0.0015599100000000 ] - [ 0.0000000000000000, 0.0000188600000000, -0.0010016100000000 ] - [ 0.0000000000000000, -0.0000095300000000, -0.0008683700000000 ] - [ 0.0058607400000000, -0.0070766000000000, 0.0031966100000000 ] - [ -0.0076660400000000, -0.0081018800000000, 0.0020529500000000 ] - [ 0.0000000000000000, -0.0019281500000000, 0.0048460300000000 ] - [ 0.0076660400000000, -0.0081018800000000, 0.0020529500000000 ] - [ 0.0000000000000000, 0.0000312900000000, -0.0000383800000000 ] - [ 0.0000000000000000, 0.0000069000000000, -0.0013268000000000 ] - [ 0.0000000000000000, 0.0000139900000000, -0.0013004200000000 ] - [ 0.0000000000000000, 0.0000033600000000, -0.0013575200000000 ] - [ 0.0000000000000000, -0.0004638200000000, -0.0014898100000000 ] - [ -0.0009193700000000, -0.0004981000000000, -0.0015608100000000 ] - [ 0.0000000000000000, 0.0001561600000000, -0.0014265300000000 ] - [ 0.0000000000000000, -0.0004503400000000, -0.0013358600000000 ] - [ -0.0004713100000000, -0.0000339200000000, -0.0015222300000000 ] - [ 0.0009193700000000, -0.0004981000000000, -0.0015608100000000 ] - [ 0.0000000000000000, 0.0001057800000000, -0.0005243300000000 ] - [ 0.0000000000000000, 0.0000360200000000, 0.0022309300000000 ] - [ 0.0004713100000000, -0.0000339200000000, -0.0015222300000000 ] - [ -0.0000764700000000, -0.0000169500000000, -0.0010523000000000 ] - [ 0.0000000000000000, 0.0004623500000000, -0.0015056500000000 ] - [ 0.0000764700000000, -0.0000169500000000, -0.0010523000000000 ] - [ 0.0000000000000000, 0.0004331100000000, -0.0014712700000000 ] - [ 0.0000000000000000, -0.0007826700000000, -0.0260966600000000 ] - [ -0.0014223100000000, -0.0013092100000000, 0.0010685400000000 ] - [ 0.0000000000000000, -0.0004939100000000, 0.0017900200000000 ] - [ 0.0000000000000000, -0.0000051700000000, -0.0017519100000000 ] - [ 0.0014223100000000, -0.0013092100000000, 0.0010685400000000 ] - [ 0.0001614400000000, 0.0000512300000000, 0.0008743900000000 ] - [ -0.0003031700000000, -0.0000580900000000, 0.0009535600000000 ] - [ 0.0000000000000000, -0.0002039300000000, -0.0026768300000000 ] - [ 0.0000000000000000, -0.0000172300000000, 0.0006460700000000 ] - [ 0.0000000000000000, 0.0013990200000000, -0.0008359600000000 ] - [ -0.0001614400000000, 0.0000512300000000, 0.0008743900000000 ] - [ 0.0003031700000000, -0.0000580900000000, 0.0009535600000000 ] - [ -0.0007430000000000, -0.0012282900000000, -0.0066547100000000 ] - [ 0.0000222600000000, 0.0016170100000000, -0.0073386200000000 ] - [ 0.0000000000000000, 0.0000856100000000, -0.0019353500000000 ] - [ 0.0000000000000000, -0.0007246200000000, -0.0016373100000000 ] - [ 0.0000000000000000, -0.0024836200000000, -0.0258737300000000 ] - [ 0.0007430000000000, -0.0012282900000000, -0.0066547100000000 ] - [ -0.0000222600000000, 0.0016170100000000, -0.0073386200000000 ] - [ -0.0014726900000000, 0.0014964000000000, 0.0000334400000000 ] - [ 0.0000000000000000, 0.0002810600000000, 0.0008393800000000 ] - [ 0.0000000000000000, 0.0001898200000000, -0.0046321500000000 ] - [ 0.0014726900000000, 0.0014964000000000, 0.0000334400000000 ] - [ 0.0000000000000000, 0.0000637400000000, 0.0005706900000000 ] - [ 0.0000000000000000, -0.0002281000000000, 0.0008839600000000 ] - [ -0.0001010200000000, 0.0000651500000000, 0.0009949000000000 ] - [ 0.0000000000000000, -0.0001288800000000, 0.0007110800000000 ] - [ 0.0000000000000000, 0.0002364500000000, 0.0009229600000000 ] - [ 0.0001010200000000, 0.0000651500000000, 0.0009949000000000 ] - [ 0.0012449200000000, -0.0010364200000000, 0.0009410300000000 ] - [ 0.0011318300000000, 0.0011259000000000, 0.0008045100000000 ] - [ 0.0000000000000000, 0.0000811600000000, 0.0008240500000000 ] - [ 0.0000000000000000, 0.0000690300000000, 0.0006189600000000 ] - [ 0.0000000000000000, -0.0000652000000000, 0.0007664600000000 ] - [ -0.0012449200000000, -0.0010364200000000, 0.0009410300000000 ] - [ -0.0011318300000000, 0.0011259000000000, 0.0008045100000000 ] - [ 0.0001934200000000, 0.0000019200000000, 0.0010098400000000 ] - [ 0.0000901400000000, 0.0000033600000000, 0.0007752100000000 ] - [ 0.0000000000000000, 0.0001868200000000, 0.0009746100000000 ] - [ 0.0000000000000000, 0.0002301500000000, 0.0008890300000000 ] - [ 0.0000000000000000, -0.0001855200000000, 0.0009753300000000 ] - [ -0.0001934200000000, 0.0000019200000000, 0.0010098400000000 ] - [ -0.0000901400000000, 0.0000033600000000, 0.0007752100000000 ] - [ -0.0000790600000000, -0.0000050900000000, 0.0007508900000000 ] - [ 0.0000000000000000, 0.0001686900000000, 0.0008681900000000 ] - [ 0.0000000000000000, -0.0002323300000000, 0.0009572100000000 ] - [ 0.0000790600000000, -0.0000050900000000, 0.0007508900000000 ] - [ 0.0000000000000000, 0.0002978800000000, 0.0014994400000000 ]- atom: 10 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000041300000000, 0.0000000100000000, -0.0000227900000000 ] - [ 0.0000628700000000, 0.0000002600000000, 0.0000226500000000 ] - [ 0.0008085500000000, -0.0000015300000000, -0.0000224900000000 ] - [ -0.0000679500000000, -0.0000152700000000, -0.0000048600000000 ] - [ -0.0005913100000000, -0.0000870100000000, 0.0081116300000000 ] - [ 0.0123868100000000, -0.0000284400000000, 0.0000446800000000 ] - [ -0.0010129100000000, 0.0000144900000000, 0.0000021000000000 ] - [ 0.0000146700000000, 0.0000002400000000, 0.0000215200000000 ] - [ -0.0005616500000000, 0.0000899400000000, -0.0081405800000000 ] - [ -0.0556325100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0209081000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000158700000000, -0.0000002000000000, -0.0000122100000000 ] - [ 0.0000127800000000, 0.0000021500000000, 0.0002788200000000 ] - [ -0.0000703100000000, 0.0000152800000000, -0.0000043200000000 ] - [ 0.0000131900000000, -0.0000018400000000, -0.0002790200000000 ] - [ -0.0012245800000000, -0.0000161800000000, 0.0000080400000000 ] - [ 0.0123868100000000, 0.0000284400000000, -0.0000446800000000 ] - [ 0.0008085500000000, 0.0000015300000000, 0.0000224900000000 ] - [ 0.0000628700000000, -0.0000002600000000, -0.0000226500000000 ] - [ -0.0010129100000000, -0.0000144900000000, -0.0000021000000000 ] - [ -0.0000158700000000, 0.0000002000000000, 0.0000122100000000 ] - [ 0.0000041300000000, -0.0000000100000000, 0.0000227900000000 ] - [ -0.0000679500000000, 0.0000152700000000, 0.0000048600000000 ] - [ -0.0005616500000000, -0.0000899400000000, 0.0081405800000000 ] - [ 0.0000146700000000, -0.0000002400000000, -0.0000215200000000 ] - [ -0.0000075700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000062000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005913100000000, 0.0000870100000000, -0.0081116300000000 ] - [ 0.0000131900000000, 0.0000018400000000, 0.0002790200000000 ] - [ -0.0012245800000000, 0.0000161800000000, -0.0000080400000000 ] - [ 0.0000127800000000, -0.0000021500000000, -0.0002788200000000 ] - [ -0.0000703100000000, -0.0000152800000000, 0.0000043200000000 ] - [ -0.0001181500000000, 0.0000006500000000, -0.0000138800000000 ] - [ 0.0002262900000000, -0.0003309600000000, 0.0008814300000000 ] - [ -0.0009776300000000, -0.0000035100000000, 0.0000147800000000 ] - [ 0.0001822100000000, 0.0000008400000000, 0.0000143800000000 ] - [ 0.0002208000000000, 0.0003326000000000, -0.0009028300000000 ] - [ 0.0112547300000000, 0.0105749000000000, 0.0000386900000000 ] - [ 0.0112547300000000, -0.0105749000000000, -0.0000386900000000 ] - [ -0.0000003300000000, 0.0000037000000000, -0.0000054700000000 ] - [ 0.0053430000000000, -0.0000010700000000, 0.0001247400000000 ] - [ -0.0000006200000000, -0.0000036500000000, -0.0000056500000000 ] - [ 0.0107789600000000, -0.0100985600000000, -0.0000289100000000 ] - [ 0.0107789600000000, 0.0100985600000000, 0.0000289100000000 ] - [ 0.0000080700000000, 0.0000014200000000, 0.0000385500000000 ] - [ 0.0000204800000000, -0.0000044000000000, 0.0000508700000000 ] - [ 0.0000099500000000, -0.0000019100000000, -0.0000111500000000 ] - [ -0.0001263500000000, -0.0000008300000000, -0.0000153000000000 ] - [ 0.0000081500000000, 0.0000017500000000, -0.0000110200000000 ] - [ 0.0000042300000000, -0.0000014400000000, -0.0000164100000000 ] - [ 0.0000277500000000, 0.0000042200000000, -0.0000397700000000 ] - [ 0.0000830600000000, 0.0000027800000000, 0.0003610000000000 ] - [ -0.0017452100000000, 0.0000007000000000, 0.0000005000000000 ] - [ 0.0001138100000000, -0.0000006500000000, 0.0000147500000000 ] - [ 0.0000900200000000, -0.0000016800000000, -0.0003718200000000 ] - [ 0.0031153100000000, 0.0000042500000000, 0.0000196500000000 ] - [ 0.0001138100000000, 0.0000006500000000, -0.0000147500000000 ] - [ 0.0000080700000000, -0.0000014200000000, -0.0000385500000000 ] - [ 0.0000081500000000, -0.0000017500000000, 0.0000110200000000 ] - [ -0.0001263500000000, 0.0000008300000000, 0.0000153000000000 ] - [ 0.0000042300000000, 0.0000014400000000, 0.0000164100000000 ] - [ -0.0000006300000000, 0.0000001700000000, -0.0000151200000000 ] - [ -0.0000006300000000, -0.0000001700000000, 0.0000151200000000 ] - [ 0.0031153100000000, -0.0000042500000000, -0.0000196500000000 ] - [ -0.0000006200000000, 0.0000036500000000, 0.0000056500000000 ] - [ 0.0053430000000000, 0.0000010700000000, -0.0001247400000000 ] - [ 0.0000008600000000, -0.0000001300000000, -0.0000137800000000 ] - [ 0.0000008600000000, 0.0000001300000000, 0.0000137800000000 ] - [ 0.0002262900000000, 0.0003309600000000, -0.0008814300000000 ] - [ 0.0000830600000000, -0.0000027800000000, -0.0003610000000000 ] - [ -0.0017452100000000, -0.0000007000000000, -0.0000005000000000 ] - [ 0.0001822100000000, -0.0000008400000000, -0.0000143800000000 ] - [ -0.0009776300000000, 0.0000035100000000, -0.0000147800000000 ] - [ 0.0002208000000000, -0.0003326000000000, 0.0009028300000000 ] - [ 0.0000900200000000, 0.0000016800000000, 0.0003718200000000 ] - [ 0.0000204800000000, 0.0000044000000000, -0.0000508700000000 ] - [ 0.0000099500000000, 0.0000019100000000, 0.0000111500000000 ] - [ -0.0001181500000000, -0.0000006500000000, 0.0000138800000000 ] - [ 0.0000277500000000, -0.0000042200000000, 0.0000397700000000 ] - [ -0.0000003300000000, -0.0000037000000000, 0.0000054700000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0000014700000000, -0.0000649700000000 ] - [ 0.0000000000000000, -0.0000134900000000, -0.0000498500000000 ] - [ 0.0000000000000000, -0.0000128300000000, 0.0003225400000000 ] - [ 0.0000000000000000, 0.0000571500000000, -0.0000237800000000 ] - [ -0.0000803200000000, 0.0007147300000000, -0.0076997400000000 ] - [ 0.0000000000000000, -0.0031296900000000, 0.0127726500000000 ] - [ 0.0000000000000000, 0.0010189000000000, -0.0001040400000000 ] - [ -0.0000044800000000, -0.0000000200000000, -0.0000717800000000 ] - [ 0.0000803200000000, 0.0007147300000000, -0.0076997400000000 ] - [ 0.0000000000000000, -0.0717737200000000, 0.0096208800000000 ] - [ 0.0000000000000000, 0.0212129700000000, -0.0007469900000000 ] - [ 0.0000044800000000, -0.0000000200000000, -0.0000717800000000 ] - [ -0.0000846100000000, 0.0000129500000000, -0.0003842000000000 ] - [ 0.0000000000000000, -0.0000616100000000, -0.0000140200000000 ] - [ 0.0000846100000000, 0.0000129500000000, -0.0003842000000000 ] - [ 0.0000000000000000, -0.0012691800000000, 0.0000403400000000 ] - [ 0.0000000000000000, -0.0030930700000000, 0.0127467200000000 ] - [ 0.0000000000000000, -0.0000105300000000, 0.0003667900000000 ] - [ 0.0000000000000000, -0.0000140700000000, -0.0000955300000000 ] - [ 0.0000000000000000, 0.0009883900000000, -0.0001076800000000 ] - [ -0.0000349900000000, -0.0000000400000000, -0.0000810700000000 ] - [ 0.0000000000000000, -0.0000014900000000, -0.0000193000000000 ] - [ 0.0000000000000000, 0.0000875800000000, -0.0000140500000000 ] - [ -0.0000499500000000, 0.0007259100000000, -0.0076747400000000 ] - [ 0.0000349900000000, -0.0000000400000000, -0.0000810700000000 ] - [ 0.0000000000000000, -0.0000103100000000, -0.0000337000000000 ] - [ 0.0000000000000000, 0.0000064400000000, -0.0000347100000000 ] - [ 0.0000499500000000, 0.0007259100000000, -0.0076747400000000 ] - [ -0.0000847300000000, 0.0000129100000000, -0.0003835600000000 ] - [ 0.0000000000000000, -0.0012362500000000, 0.0000303100000000 ] - [ 0.0000847300000000, 0.0000129100000000, -0.0003835600000000 ] - [ 0.0000000000000000, -0.0000920300000000, -0.0000050500000000 ] - [ 0.0000000000000000, 0.0001508900000000, -0.0000337300000000 ] - [ 0.0002001200000000, 0.0001280700000000, -0.0008422700000000 ] - [ 0.0000000000000000, 0.0017104100000000, -0.0000417900000000 ] - [ 0.0000000000000000, 0.0002790600000000, 0.0001320000000000 ] - [ -0.0002001200000000, 0.0001280700000000, -0.0008422700000000 ] - [ 0.0108896300000000, 0.0132304600000000, -0.0025456400000000 ] - [ -0.0103221700000000, 0.0127616900000000, -0.0025072000000000 ] - [ 0.0000000000000000, 0.0000061000000000, 0.0000249400000000 ] - [ 0.0000000000000000, 0.0036696100000000, 0.0033675800000000 ] - [ 0.0000000000000000, -0.0000061000000000, 0.0000250200000000 ] - [ -0.0108896300000000, 0.0132304600000000, -0.0025456400000000 ] - [ 0.0103221700000000, 0.0127616900000000, -0.0025072000000000 ] - [ 0.0000256500000000, 0.0000038600000000, 0.0000919200000000 ] - [ 0.0000132200000000, -0.0000023600000000, -0.0000196800000000 ] - [ 0.0000000000000000, 0.0000243000000000, 0.0000266800000000 ] - [ 0.0000000000000000, -0.0001681700000000, -0.0000536200000000 ] - [ 0.0000000000000000, -0.0000222300000000, 0.0000253400000000 ] - [ -0.0000256500000000, 0.0000038600000000, 0.0000919200000000 ] - [ -0.0000132200000000, -0.0000023600000000, -0.0000196800000000 ] - [ -0.0001264500000000, 0.0000183300000000, 0.0005001000000000 ] - [ 0.0000000000000000, -0.0023872200000000, -0.0004098700000000 ] - [ 0.0000000000000000, -0.0001988200000000, 0.0001068000000000 ] - [ 0.0001264500000000, 0.0000183300000000, 0.0005001000000000 ] - [ 0.0000000000000000, -0.0021220200000000, 0.0014902400000000 ] - [ 0.0000000000000000, -0.0001972300000000, 0.0000775100000000 ] - [ -0.0000218200000000, 0.0000038900000000, 0.0000699100000000 ] - [ 0.0000000000000000, -0.0000257500000000, 0.0000473000000000 ] - [ 0.0000000000000000, -0.0001665900000000, -0.0000235600000000 ] - [ 0.0000218200000000, 0.0000038900000000, 0.0000699100000000 ] - [ 0.0000080500000000, -0.0000003600000000, 0.0000176900000000 ] - [ -0.0000095600000000, -0.0000003900000000, 0.0000465600000000 ] - [ 0.0000000000000000, -0.0021236600000000, 0.0014713800000000 ] - [ 0.0000000000000000, 0.0000010600000000, 0.0000360100000000 ] - [ 0.0000000000000000, 0.0036497600000000, 0.0031230600000000 ] - [ -0.0000080500000000, -0.0000003600000000, 0.0000176900000000 ] - [ 0.0000095600000000, -0.0000003900000000, 0.0000465600000000 ] - [ -0.0001983000000000, 0.0001254200000000, -0.0008210000000000 ] - [ 0.0001198600000000, 0.0000170900000000, 0.0005093800000000 ] - [ 0.0000000000000000, -0.0023926400000000, -0.0004251500000000 ] - [ 0.0000000000000000, 0.0002768800000000, 0.0001035400000000 ] - [ 0.0000000000000000, 0.0017145100000000, -0.0000830100000000 ] - [ 0.0001983000000000, 0.0001254200000000, -0.0008210000000000 ] - [ -0.0001198600000000, 0.0000170900000000, 0.0005093800000000 ] - [ -0.0000204400000000, -0.0000022800000000, -0.0000305500000000 ] - [ 0.0000000000000000, 0.0000281100000000, 0.0000488800000000 ] - [ 0.0000000000000000, 0.0001494800000000, -0.0000059900000000 ] - [ 0.0000204400000000, -0.0000022800000000, -0.0000305500000000 ] - [ 0.0000000000000000, -0.0000011700000000, 0.0000355800000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000139700000000, 0.0008984400000000 ] - [ 0.0000000000000000, 0.0002356700000000, 0.0010756900000000 ] - [ 0.0000000000000000, 0.0000221000000000, 0.0013652000000000 ] - [ 0.0000000000000000, 0.0002967300000000, 0.0009957000000000 ] - [ 0.0087231800000000, -0.0088528800000000, -0.0020630000000000 ] - [ 0.0000000000000000, 0.0038503200000000, -0.0028739700000000 ] - [ 0.0000000000000000, 0.0005115200000000, 0.0005230800000000 ] - [ 0.0003480600000000, -0.0000144300000000, 0.0010558800000000 ] - [ -0.0087231800000000, -0.0088528800000000, -0.0020630000000000 ] - [ 0.0000000000000000, 0.0096219000000000, -0.1016915000000000 ] - [ 0.0000000000000000, 0.0007469200000000, -0.0043947600000000 ] - [ -0.0003480600000000, -0.0000144300000000, 0.0010558800000000 ] - [ 0.0003838600000000, -0.0002787700000000, 0.0006166900000000 ] - [ 0.0000000000000000, -0.0003012500000000, 0.0008626500000000 ] - [ -0.0003838600000000, -0.0002787700000000, 0.0006166900000000 ] - [ 0.0000000000000000, -0.0008617400000000, -0.0022266600000000 ] - [ 0.0000000000000000, 0.0038693600000000, -0.0029590200000000 ] - [ 0.0000000000000000, 0.0000261500000000, 0.0014079600000000 ] - [ 0.0000000000000000, 0.0002350800000000, 0.0010298800000000 ] - [ 0.0000000000000000, 0.0004826200000000, 0.0005187200000000 ] - [ 0.0003182400000000, -0.0000144500000000, 0.0010466400000000 ] - [ 0.0000000000000000, 0.0000139300000000, 0.0009446000000000 ] - [ 0.0000000000000000, 0.0003266000000000, 0.0010053700000000 ] - [ 0.0087980200000000, -0.0088962500000000, -0.0020436900000000 ] - [ -0.0003182400000000, -0.0000144500000000, 0.0010466400000000 ] - [ 0.0000000000000000, -0.0000337300000000, 0.0007134300000000 ] - [ 0.0000000000000000, 0.0000346800000000, 0.0007290400000000 ] - [ -0.0087980200000000, -0.0088962500000000, -0.0020436900000000 ] - [ 0.0003839300000000, -0.0002789900000000, 0.0006169400000000 ] - [ 0.0000000000000000, -0.0008296500000000, -0.0022367800000000 ] - [ -0.0003839300000000, -0.0002789900000000, 0.0006169400000000 ] - [ 0.0000000000000000, -0.0003312000000000, 0.0008714000000000 ] - [ 0.0000000000000000, 0.0001721500000000, -0.0005438400000000 ] - [ -0.0014537500000000, 0.0011975700000000, -0.0008496100000000 ] - [ 0.0000000000000000, -0.0003875900000000, 0.0010626900000000 ] - [ 0.0000000000000000, -0.0000362100000000, -0.0011126600000000 ] - [ 0.0014537500000000, 0.0011975700000000, -0.0008496100000000 ] - [ 0.0010859100000000, -0.0020334000000000, 0.0061362500000000 ] - [ -0.0012208800000000, -0.0019165500000000, 0.0061345200000000 ] - [ 0.0000000000000000, -0.0000552200000000, -0.0005381100000000 ] - [ 0.0000000000000000, 0.0069305000000000, 0.0422011500000000 ] - [ 0.0000000000000000, 0.0000584400000000, -0.0005344600000000 ] - [ -0.0010859100000000, -0.0020334000000000, 0.0061362500000000 ] - [ 0.0012208800000000, -0.0019165500000000, 0.0061345200000000 ] - [ -0.0001682100000000, -0.0000330100000000, -0.0006891400000000 ] - [ -0.0001283100000000, 0.0000658400000000, -0.0005191600000000 ] - [ 0.0000000000000000, -0.0001418700000000, -0.0007335300000000 ] - [ 0.0000000000000000, -0.0001446900000000, -0.0003412200000000 ] - [ 0.0000000000000000, 0.0001399400000000, -0.0007048800000000 ] - [ 0.0001682100000000, -0.0000330100000000, -0.0006891400000000 ] - [ 0.0001283100000000, 0.0000658400000000, -0.0005191600000000 ] - [ 0.0000023600000000, -0.0000284000000000, 0.0000260400000000 ] - [ 0.0000000000000000, 0.0004533500000000, 0.0039532600000000 ] - [ 0.0000000000000000, 0.0001224300000000, -0.0005514600000000 ] - [ -0.0000023600000000, -0.0000284000000000, 0.0000260400000000 ] - [ 0.0000000000000000, 0.0038039900000000, 0.0022647200000000 ] - [ 0.0000000000000000, 0.0001257700000000, -0.0005799000000000 ] - [ 0.0001731900000000, -0.0000329300000000, -0.0007090200000000 ] - [ 0.0000000000000000, 0.0001352500000000, -0.0006850600000000 ] - [ 0.0000000000000000, -0.0001408900000000, -0.0003117000000000 ] - [ -0.0001731900000000, -0.0000329300000000, -0.0007090200000000 ] - [ -0.0001643500000000, 0.0000000500000000, -0.0006529300000000 ] - [ 0.0001607000000000, 0.0000000500000000, -0.0006248400000000 ] - [ 0.0000000000000000, 0.0038388100000000, 0.0022740500000000 ] - [ 0.0000000000000000, 0.0000586400000000, -0.0005294000000000 ] - [ 0.0000000000000000, 0.0068976500000000, 0.0444631400000000 ] - [ 0.0001643500000000, 0.0000000500000000, -0.0006529300000000 ] - [ -0.0001607000000000, 0.0000000500000000, -0.0006248400000000 ] - [ 0.0014564300000000, 0.0011949000000000, -0.0008345800000000 ] - [ -0.0000020900000000, -0.0000293900000000, 0.0000296600000000 ] - [ 0.0000000000000000, 0.0004523300000000, 0.0039418800000000 ] - [ 0.0000000000000000, -0.0000395600000000, -0.0011402300000000 ] - [ 0.0000000000000000, -0.0003797100000000, 0.0010460700000000 ] - [ -0.0014564300000000, 0.0011949000000000, -0.0008345800000000 ] - [ 0.0000020900000000, -0.0000293900000000, 0.0000296600000000 ] - [ 0.0001280800000000, 0.0000660100000000, -0.0005241700000000 ] - [ 0.0000000000000000, -0.0001368400000000, -0.0007134700000000 ] - [ 0.0000000000000000, 0.0001689400000000, -0.0005170500000000 ] - [ -0.0001280800000000, 0.0000660100000000, -0.0005241700000000 ] - [ 0.0000000000000000, -0.0000555600000000, -0.0005334000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001289400000000, 0.0000004500000000, -0.0000232300000000 ] - [ -0.0006345600000000, 0.0000065400000000, 0.0000303300000000 ] - [ 0.0042520900000000, 0.0001446000000000, -0.0000677600000000 ] - [ 0.0015780500000000, 0.0000036800000000, 0.0000860800000000 ] - [ 0.0001778000000000, 0.0000805000000000, 0.0010296600000000 ] - [ 0.0002795500000000, 0.0000013100000000, 0.0000216900000000 ] - [ -0.0024693100000000, 0.0000220100000000, 0.0000103400000000 ] - [ 0.0001666800000000, 0.0003028400000000, -0.0011213500000000 ] - [ 0.0002105000000000, -0.0000825200000000, -0.0010429900000000 ] - [ -0.0001175200000000, -0.0000003400000000, -0.0000006800000000 ] - [ -0.0001260900000000, 0.0000003800000000, -0.0000004500000000 ] - [ 0.0001353300000000, -0.0003038600000000, 0.0011324400000000 ] - [ 0.0132235100000000, 0.0106238800000000, 0.0019870600000000 ] - [ 0.0018230000000000, 0.0000192400000000, -0.0000085700000000 ] - [ 0.0127683100000000, -0.0100500600000000, -0.0019629300000000 ] - [ -0.0018079500000000, -0.0000179000000000, 0.0000031600000000 ] - [ 0.0000575600000000, -0.0000000500000000, -0.0000234500000000 ] - [ 0.0000027200000000, -0.0000000200000000, 0.0000219400000000 ] - [ -0.0000026600000000, 0.0000000000000000, -0.0000236600000000 ] - [ -0.0000054000000000, -0.0000156200000000, -0.0000057400000000 ] - [ -0.0000094300000000, 0.0000052700000000, -0.0000569500000000 ] - [ -0.0000555000000000, -0.0000000900000000, 0.0000216900000000 ] - [ 0.0000074300000000, 0.0000150400000000, 0.0000037300000000 ] - [ 0.0000145600000000, 0.0000022500000000, 0.0000620300000000 ] - [ 0.0000216800000000, -0.0000052700000000, 0.0000459300000000 ] - [ 0.0001141400000000, 0.0000006500000000, -0.0000008700000000 ] - [ 0.0001819700000000, -0.0000008100000000, -0.0000013600000000 ] - [ -0.0000154200000000, -0.0000024100000000, -0.0000549500000000 ] - [ 0.0000001600000000, 0.0000001200000000, -0.0000007500000000 ] - [ -0.0000049100000000, 0.0000156000000000, -0.0000056500000000 ] - [ 0.0000002000000000, -0.0000001300000000, -0.0000006500000000 ] - [ 0.0000050900000000, -0.0000150500000000, 0.0000036400000000 ] - [ -0.0538384300000000, -0.0007718200000000, -0.0000923500000000 ] - [ 0.0008810800000000, 0.0014384600000000, -0.0026723800000000 ] - [ 0.0009020800000000, -0.0000050900000000, 0.0000134200000000 ] - [ 0.0149531800000000, 0.0000189500000000, 0.0000104500000000 ] - [ 0.0008905400000000, -0.0014528600000000, 0.0026719900000000 ] - [ 0.0000224200000000, -0.0000317000000000, -0.0000742700000000 ] - [ 0.0000319700000000, 0.0000345600000000, -0.0000905600000000 ] - [ 0.0002280800000000, 0.0000030700000000, -0.0000050500000000 ] - [ -0.0000447700000000, 0.0000038000000000, 0.0000059400000000 ] - [ 0.0001209100000000, -0.0000031300000000, -0.0000049600000000 ] - [ 0.0000230900000000, 0.0000318500000000, 0.0000460600000000 ] - [ 0.0000338900000000, -0.0000349900000000, 0.0001212900000000 ] - [ 0.0011612600000000, -0.0011167900000000, -0.0033723000000000 ] - [ 0.0001628800000000, 0.0026168300000000, -0.0031109500000000 ] - [ -0.0004962900000000, -0.0000046200000000, -0.0000123500000000 ] - [ -0.0018867700000000, 0.0000266100000000, -0.0000163100000000 ] - [ -0.0001839500000000, 0.0000022500000000, -0.0000099700000000 ] - [ 0.0011683700000000, 0.0011133200000000, 0.0033701900000000 ] - [ 0.0001730000000000, -0.0026142100000000, 0.0031157100000000 ] - [ 0.0026705600000000, -0.0025382700000000, -0.0026650600000000 ] - [ 0.0002362300000000, 0.0000033600000000, 0.0000095700000000 ] - [ 0.0004258200000000, -0.0000060600000000, 0.0000107800000000 ] - [ 0.0026739700000000, 0.0025401400000000, 0.0026733600000000 ] - [ -0.0000098900000000, -0.0000034700000000, 0.0000055900000000 ] - [ 0.0000031700000000, 0.0000003500000000, -0.0000136700000000 ] - [ 0.0000021700000000, 0.0000007600000000, -0.0000139600000000 ] - [ 0.0000171900000000, -0.0000020500000000, 0.0000116000000000 ] - [ -0.0000019200000000, 0.0000007400000000, 0.0000152400000000 ] - [ -0.0000011700000000, -0.0000008400000000, -0.0000067100000000 ] - [ 0.0000123400000000, -0.0000317500000000, -0.0001246100000000 ] - [ -0.0000039700000000, 0.0000127900000000, -0.0000468200000000 ] - [ 0.0000594100000000, 0.0000036500000000, -0.0000047800000000 ] - [ -0.0000378200000000, 0.0000036200000000, 0.0000060500000000 ] - [ 0.0000256200000000, -0.0000037000000000, -0.0000052500000000 ] - [ 0.0000135200000000, 0.0000317200000000, 0.0000961900000000 ] - [ -0.0000017500000000, -0.0000130000000000, 0.0000780400000000 ] - [ 0.0000026100000000, -0.0000009100000000, 0.0000085200000000 ] - [ -0.0000031400000000, 0.0000001000000000, 0.0000031400000000 ] - [ -0.0000110300000000, -0.0000017600000000, -0.0000105200000000 ] - [ 0.0000016400000000, -0.0000004000000000, -0.0000140200000000 ] - [ -0.0000071600000000, 0.0000017800000000, -0.0000102900000000 ] - [ -0.0000012800000000, 0.0000009100000000, 0.0000148100000000 ] - [ 0.0000043400000000, -0.0000001100000000, 0.0000091500000000 ] - [ -0.0000042400000000, 0.0000001100000000, -0.0000086900000000 ] - [ 0.0000076700000000, 0.0000020400000000, 0.0000118100000000 ] - [ -0.0000013600000000, -0.0000006900000000, 0.0000148300000000 ] - [ 0.0000033800000000, -0.0000000800000000, -0.0000015900000000 ] - [ -0.0000201000000000, -0.0000036500000000, 0.0000059600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0000284900000000, 0.0003902600000000 ] - [ 0.0000000000000000, -0.0006253000000000, -0.0000081000000000 ] - [ 0.0000000000000000, 0.0323355600000000, -0.0239915400000000 ] - [ 0.0000000000000000, 0.0051408700000000, 0.0007093700000000 ] - [ 0.0001722100000000, 0.0001421900000000, 0.0012374500000000 ] - [ 0.0000000000000000, -0.0001692600000000, 0.0001207100000000 ] - [ 0.0000000000000000, -0.0030433600000000, -0.0001818600000000 ] - [ 0.0003722300000000, 0.0002811900000000, -0.0011348100000000 ] - [ -0.0001722100000000, 0.0001421900000000, 0.0012374500000000 ] - [ 0.0000000000000000, 0.0001496100000000, 0.0001697300000000 ] - [ 0.0000000000000000, -0.0001663000000000, 0.0001415000000000 ] - [ -0.0003722300000000, 0.0002811900000000, -0.0011348100000000 ] - [ 0.0108828500000000, 0.0112838400000000, -0.0011565400000000 ] - [ 0.0000000000000000, -0.0030507100000000, -0.0007240600000000 ] - [ -0.0108828500000000, 0.0112838400000000, -0.0011565400000000 ] - [ 0.0000000000000000, 0.0023582900000000, 0.0000180700000000 ] - [ 0.0000000000000000, 0.0000007600000000, 0.0001053600000000 ] - [ 0.0000000000000000, 0.0000003100000000, 0.0002217800000000 ] - [ 0.0000000000000000, -0.0000005900000000, 0.0001814800000000 ] - [ 0.0000000000000000, 0.0000474800000000, 0.0002240300000000 ] - [ 0.0000547600000000, 0.0000076900000000, 0.0001571200000000 ] - [ 0.0000000000000000, 0.0000072000000000, 0.0002986300000000 ] - [ 0.0000000000000000, 0.0000948500000000, 0.0002323700000000 ] - [ 0.0000976600000000, 0.0000135100000000, 0.0003032300000000 ] - [ -0.0000547600000000, 0.0000076900000000, 0.0001571200000000 ] - [ 0.0000000000000000, -0.0001974200000000, 0.0001234900000000 ] - [ 0.0000000000000000, 0.0002777400000000, 0.0000357700000000 ] - [ -0.0000976600000000, 0.0000135100000000, 0.0003032300000000 ] - [ 0.0000087400000000, 0.0000006200000000, 0.0001611800000000 ] - [ 0.0000000000000000, -0.0000471200000000, 0.0002265700000000 ] - [ -0.0000087400000000, 0.0000006200000000, 0.0001611800000000 ] - [ 0.0000000000000000, -0.0000921700000000, 0.0002364300000000 ] - [ 0.0000000000000000, -0.0922919500000000, 0.0275750900000000 ] - [ 0.0008765900000000, 0.0011264800000000, -0.0022271100000000 ] - [ 0.0000000000000000, 0.0016264500000000, -0.0003505000000000 ] - [ 0.0000000000000000, -0.0032086600000000, 0.0004165700000000 ] - [ -0.0008765900000000, 0.0011264800000000, -0.0022271100000000 ] - [ -0.0000788700000000, 0.0000127300000000, -0.0000628300000000 ] - [ 0.0000752500000000, 0.0000327600000000, -0.0002342400000000 ] - [ 0.0000000000000000, 0.0001544600000000, 0.0006181000000000 ] - [ 0.0000000000000000, 0.0000249300000000, -0.0002382900000000 ] - [ 0.0000000000000000, -0.0000315800000000, 0.0001833700000000 ] - [ 0.0000788700000000, 0.0000127300000000, -0.0000628300000000 ] - [ -0.0000752500000000, 0.0000327600000000, -0.0002342400000000 ] - [ -0.0013786100000000, 0.0009602800000000, 0.0036488300000000 ] - [ 0.0038685700000000, 0.0051385600000000, -0.0062366200000000 ] - [ 0.0000000000000000, 0.0004958700000000, -0.0001356700000000 ] - [ 0.0000000000000000, 0.0182475100000000, 0.0024869500000000 ] - [ 0.0000000000000000, -0.0003721000000000, -0.0002680600000000 ] - [ 0.0013786100000000, 0.0009602800000000, 0.0036488300000000 ] - [ -0.0038685700000000, 0.0051385600000000, -0.0062366200000000 ] - [ -0.0029319000000000, 0.0019752300000000, 0.0027589900000000 ] - [ 0.0000000000000000, -0.0006439900000000, -0.0001871400000000 ] - [ 0.0000000000000000, 0.0009202000000000, 0.0004412000000000 ] - [ 0.0029319000000000, 0.0019752300000000, 0.0027589900000000 ] - [ 0.0000000000000000, 0.0000114700000000, -0.0002051400000000 ] - [ 0.0000000000000000, 0.0000431700000000, -0.0001560500000000 ] - [ 0.0000382800000000, -0.0000003800000000, -0.0001705500000000 ] - [ 0.0000000000000000, 0.0000609000000000, -0.0001399100000000 ] - [ 0.0000000000000000, -0.0000318200000000, -0.0001250800000000 ] - [ -0.0000382800000000, -0.0000003800000000, -0.0001705500000000 ] - [ -0.0000786800000000, 0.0000229000000000, -0.0000228600000000 ] - [ 0.0000789100000000, -0.0000032300000000, -0.0002507600000000 ] - [ 0.0000000000000000, 0.0000398800000000, -0.0001545900000000 ] - [ 0.0000000000000000, 0.0000353000000000, -0.0001036200000000 ] - [ 0.0000000000000000, -0.0000235300000000, -0.0001322900000000 ] - [ 0.0000786800000000, 0.0000229000000000, -0.0000228600000000 ] - [ -0.0000789100000000, -0.0000032300000000, -0.0002507600000000 ] - [ -0.0000235100000000, -0.0000007100000000, -0.0001372100000000 ] - [ -0.0000133100000000, -0.0000001000000000, -0.0001202200000000 ] - [ 0.0000000000000000, -0.0000190400000000, -0.0001597000000000 ] - [ 0.0000000000000000, -0.0000414200000000, -0.0001563900000000 ] - [ 0.0000000000000000, 0.0000209400000000, -0.0001582300000000 ] - [ 0.0000235100000000, -0.0000007100000000, -0.0001372100000000 ] - [ 0.0000133100000000, -0.0000001000000000, -0.0001202200000000 ] - [ 0.0000117900000000, 0.0000004000000000, -0.0001162700000000 ] - [ 0.0000000000000000, -0.0000512000000000, -0.0001458700000000 ] - [ 0.0000000000000000, 0.0000321200000000, -0.0001251500000000 ] - [ -0.0000117900000000, 0.0000004000000000, -0.0001162700000000 ] - [ 0.0000000000000000, -0.0000347600000000, -0.0001031200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0000300700000000, -0.0004371200000000 ] - [ 0.0000000000000000, 0.0006064500000000, 0.0000595400000000 ] - [ 0.0000000000000000, -0.0334149500000000, 0.0250351200000000 ] - [ 0.0000000000000000, -0.0051273700000000, -0.0006998300000000 ] - [ -0.0002070600000000, -0.0001404700000000, -0.0012580100000000 ] - [ 0.0000000000000000, 0.0001689500000000, -0.0000780800000000 ] - [ 0.0000000000000000, 0.0031026500000000, 0.0002074500000000 ] - [ -0.0003450600000000, -0.0002792200000000, 0.0011371000000000 ] - [ 0.0002070600000000, -0.0001404700000000, -0.0012580100000000 ] - [ 0.0000000000000000, -0.0001510800000000, -0.0001712100000000 ] - [ 0.0000000000000000, 0.0001682900000000, -0.0001440700000000 ] - [ 0.0003450600000000, -0.0002792200000000, 0.0011371000000000 ] - [ -0.0103284200000000, -0.0107493500000000, 0.0011499300000000 ] - [ 0.0000000000000000, 0.0030826600000000, 0.0007284600000000 ] - [ 0.0103284200000000, -0.0107493500000000, 0.0011499300000000 ] - [ 0.0000000000000000, -0.0024101100000000, 0.0000318600000000 ] - [ 0.0000000000000000, -0.0000007800000000, -0.0001537700000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0001788500000000 ] - [ 0.0000000000000000, 0.0000008500000000, -0.0002307900000000 ] - [ 0.0000000000000000, -0.0000781400000000, -0.0002369100000000 ] - [ -0.0000860900000000, -0.0000072800000000, -0.0001700700000000 ] - [ 0.0000000000000000, -0.0000071500000000, -0.0002560100000000 ] - [ 0.0000000000000000, -0.0000656900000000, -0.0002269300000000 ] - [ -0.0000689900000000, -0.0000132300000000, -0.0002985700000000 ] - [ 0.0000860900000000, -0.0000072800000000, -0.0001700700000000 ] - [ 0.0000000000000000, 0.0001975300000000, -0.0001245900000000 ] - [ 0.0000000000000000, -0.0002775400000000, -0.0000397200000000 ] - [ 0.0000689900000000, -0.0000132300000000, -0.0002985700000000 ] - [ -0.0000088700000000, -0.0000004000000000, -0.0001638300000000 ] - [ 0.0000000000000000, 0.0000782300000000, -0.0002392100000000 ] - [ 0.0000088700000000, -0.0000004000000000, -0.0001638300000000 ] - [ 0.0000000000000000, 0.0000634700000000, -0.0002310400000000 ] - [ 0.0000000000000000, 0.0922748900000000, -0.0287067400000000 ] - [ -0.0008874500000000, -0.0011410800000000, 0.0022360000000000 ] - [ 0.0000000000000000, -0.0016449700000000, 0.0003760700000000 ] - [ 0.0000000000000000, 0.0032214600000000, -0.0003929900000000 ] - [ 0.0008874500000000, -0.0011410800000000, 0.0022360000000000 ] - [ 0.0000769700000000, -0.0000128600000000, 0.0000354200000000 ] - [ -0.0000792300000000, -0.0000327400000000, 0.0002663700000000 ] - [ 0.0000000000000000, -0.0001538500000000, -0.0006198000000000 ] - [ 0.0000000000000000, -0.0000228600000000, 0.0002461100000000 ] - [ 0.0000000000000000, 0.0000311900000000, -0.0001900500000000 ] - [ -0.0000769700000000, -0.0000128600000000, 0.0000354200000000 ] - [ 0.0000792300000000, -0.0000327400000000, 0.0002663700000000 ] - [ 0.0013776400000000, -0.0009488100000000, -0.0036430600000000 ] - [ -0.0038271100000000, -0.0051488900000000, 0.0061793500000000 ] - [ 0.0000000000000000, -0.0005034500000000, 0.0001238000000000 ] - [ 0.0000000000000000, -0.0182106100000000, -0.0024884000000000 ] - [ 0.0000000000000000, 0.0003758800000000, 0.0002521500000000 ] - [ -0.0013776400000000, -0.0009488100000000, -0.0036430600000000 ] - [ 0.0038271100000000, -0.0051488900000000, 0.0061793500000000 ] - [ 0.0029226900000000, -0.0019868000000000, -0.0027516300000000 ] - [ 0.0000000000000000, 0.0006570100000000, 0.0002113500000000 ] - [ 0.0000000000000000, -0.0009313500000000, -0.0004247600000000 ] - [ -0.0029226900000000, -0.0019868000000000, -0.0027516300000000 ] - [ 0.0000000000000000, -0.0000136600000000, 0.0002139600000000 ] - [ 0.0000000000000000, -0.0000410800000000, 0.0001300900000000 ] - [ -0.0000340000000000, 0.0000005300000000, 0.0001519600000000 ] - [ 0.0000000000000000, -0.0000657300000000, 0.0001628700000000 ] - [ 0.0000000000000000, 0.0000350900000000, 0.0001561000000000 ] - [ 0.0000340000000000, 0.0000005300000000, 0.0001519600000000 ] - [ 0.0000771200000000, -0.0000222300000000, -0.0000034100000000 ] - [ -0.0000814000000000, 0.0000029800000000, 0.0002816600000000 ] - [ 0.0000000000000000, -0.0000367800000000, 0.0001495000000000 ] - [ 0.0000000000000000, -0.0000321500000000, 0.0001133500000000 ] - [ 0.0000000000000000, 0.0000206900000000, 0.0001265200000000 ] - [ -0.0000771200000000, -0.0000222300000000, -0.0000034100000000 ] - [ 0.0000814000000000, 0.0000029800000000, 0.0002816600000000 ] - [ 0.0000286300000000, 0.0000008900000000, 0.0001603600000000 ] - [ 0.0000100700000000, 0.0000003100000000, 0.0001296500000000 ] - [ 0.0000000000000000, 0.0000148300000000, 0.0001407000000000 ] - [ 0.0000000000000000, 0.0000397000000000, 0.0001296000000000 ] - [ 0.0000000000000000, -0.0000162800000000, 0.0001398200000000 ] - [ -0.0000286300000000, 0.0000008900000000, 0.0001603600000000 ] - [ -0.0000100700000000, 0.0000003100000000, 0.0001296500000000 ] - [ -0.0000153100000000, -0.0000001500000000, 0.0001105200000000 ] - [ 0.0000000000000000, 0.0000565500000000, 0.0001691100000000 ] - [ 0.0000000000000000, -0.0000348300000000, 0.0001554600000000 ] - [ 0.0000153100000000, -0.0000001500000000, 0.0001105200000000 ] - [ 0.0000000000000000, 0.0000318100000000, 0.0001124200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000721500000000, -0.0005650800000000 ] - [ 0.0000000000000000, 0.0005337500000000, 0.0035833000000000 ] - [ 0.0000000000000000, -0.0216341800000000, 0.0262117500000000 ] - [ 0.0000000000000000, -0.0009631800000000, 0.0260698600000000 ] - [ -0.0009217100000000, -0.0006782100000000, -0.0009602400000000 ] - [ 0.0000000000000000, 0.0009627400000000, -0.0009597400000000 ] - [ 0.0000000000000000, 0.0006286000000000, 0.0046588200000000 ] - [ 0.0003789300000000, 0.0007025700000000, -0.0007870000000000 ] - [ 0.0009217100000000, -0.0006782100000000, -0.0009602400000000 ] - [ 0.0000000000000000, -0.0000204000000000, -0.0005296800000000 ] - [ 0.0000000000000000, 0.0000392100000000, -0.0003267900000000 ] - [ -0.0003789300000000, 0.0007025700000000, -0.0007870000000000 ] - [ 0.0025003500000000, -0.0000614600000000, 0.0060951600000000 ] - [ 0.0000000000000000, 0.0013859300000000, 0.0016223200000000 ] - [ -0.0025003500000000, -0.0000614600000000, 0.0060951600000000 ] - [ 0.0000000000000000, -0.0003059800000000, 0.0017747200000000 ] - [ 0.0000000000000000, -0.0000013000000000, -0.0008000500000000 ] - [ 0.0000000000000000, -0.0000027900000000, -0.0007725300000000 ] - [ 0.0000000000000000, -0.0000032400000000, -0.0008204100000000 ] - [ 0.0000000000000000, -0.0002880000000000, -0.0009031300000000 ] - [ -0.0002380600000000, 0.0000317000000000, -0.0008936300000000 ] - [ 0.0000000000000000, -0.0000857800000000, -0.0008062600000000 ] - [ 0.0000000000000000, -0.0002627400000000, -0.0009386400000000 ] - [ -0.0003155500000000, -0.0000629700000000, -0.0009359100000000 ] - [ 0.0002380600000000, 0.0000317000000000, -0.0008936300000000 ] - [ 0.0000000000000000, 0.0000917500000000, -0.0005646500000000 ] - [ 0.0000000000000000, -0.0001172500000000, -0.0011268600000000 ] - [ 0.0003155500000000, -0.0000629700000000, -0.0009359100000000 ] - [ -0.0000321800000000, 0.0000007100000000, -0.0006383800000000 ] - [ 0.0000000000000000, 0.0002841200000000, -0.0009086900000000 ] - [ 0.0000321800000000, 0.0000007100000000, -0.0006383800000000 ] - [ 0.0000000000000000, 0.0002592300000000, -0.0009053100000000 ] - [ 0.0000000000000000, 0.0285083700000000, -0.0863102400000000 ] - [ -0.0021400900000000, -0.0029713100000000, 0.0009539700000000 ] - [ 0.0000000000000000, -0.0005196600000000, 0.0021781100000000 ] - [ 0.0000000000000000, -0.0003885500000000, -0.0024271800000000 ] - [ 0.0021400900000000, -0.0029713100000000, 0.0009539700000000 ] - [ 0.0000084300000000, 0.0001103500000000, 0.0004876200000000 ] - [ -0.0002520900000000, -0.0001058800000000, 0.0005997100000000 ] - [ 0.0000000000000000, 0.0000341400000000, 0.0012915400000000 ] - [ 0.0000000000000000, 0.0000564400000000, 0.0001949300000000 ] - [ 0.0000000000000000, -0.0001820300000000, 0.0001789700000000 ] - [ -0.0000084300000000, 0.0001103500000000, 0.0004876200000000 ] - [ 0.0002520900000000, -0.0001058800000000, 0.0005997100000000 ] - [ -0.0025819200000000, 0.0019112600000000, 0.0018908700000000 ] - [ -0.0042385500000000, -0.0061881500000000, 0.0051480000000000 ] - [ 0.0000000000000000, -0.0001984200000000, 0.0001173800000000 ] - [ 0.0000000000000000, -0.0025622900000000, -0.0035706600000000 ] - [ 0.0000000000000000, 0.0001542400000000, 0.0004002900000000 ] - [ 0.0025819200000000, 0.0019112600000000, 0.0018908700000000 ] - [ 0.0042385500000000, -0.0061881500000000, 0.0051480000000000 ] - [ -0.0040620800000000, 0.0042753900000000, 0.0010546800000000 ] - [ 0.0000000000000000, 0.0002872400000000, 0.0001226400000000 ] - [ 0.0000000000000000, 0.0004308100000000, -0.0026001100000000 ] - [ 0.0040620800000000, 0.0042753900000000, 0.0010546800000000 ] - [ 0.0000000000000000, 0.0000025300000000, 0.0002848200000000 ] - [ 0.0000000000000000, -0.0001416600000000, 0.0005496000000000 ] - [ -0.0001271300000000, -0.0000046400000000, 0.0005998800000000 ] - [ 0.0000000000000000, -0.0001374600000000, 0.0006857100000000 ] - [ 0.0000000000000000, 0.0001422500000000, 0.0005635500000000 ] - [ 0.0001271300000000, -0.0000046400000000, 0.0005998800000000 ] - [ 0.0000477500000000, 0.0000599800000000, 0.0004883300000000 ] - [ -0.0002672900000000, -0.0000618000000000, 0.0006440700000000 ] - [ 0.0000000000000000, 0.0000591200000000, 0.0005602300000000 ] - [ 0.0000000000000000, -0.0000695100000000, 0.0004461800000000 ] - [ 0.0000000000000000, -0.0000214400000000, 0.0004429400000000 ] - [ -0.0000477500000000, 0.0000599800000000, 0.0004883300000000 ] - [ 0.0002672900000000, -0.0000618000000000, 0.0006440700000000 ] - [ 0.0001076500000000, 0.0000084500000000, 0.0006142900000000 ] - [ 0.0000485500000000, -0.0000015500000000, 0.0004724200000000 ] - [ 0.0000000000000000, 0.0001051300000000, 0.0005646000000000 ] - [ 0.0000000000000000, 0.0001416700000000, 0.0005376500000000 ] - [ 0.0000000000000000, -0.0001042000000000, 0.0005746400000000 ] - [ -0.0001076500000000, 0.0000084500000000, 0.0006142900000000 ] - [ -0.0000485500000000, -0.0000015500000000, 0.0004724200000000 ] - [ -0.0000529300000000, 0.0000017700000000, 0.0004693100000000 ] - [ 0.0000000000000000, 0.0001268100000000, 0.0006052400000000 ] - [ 0.0000000000000000, -0.0001418000000000, 0.0005650700000000 ] - [ 0.0000529300000000, 0.0000017700000000, 0.0004693100000000 ] - [ 0.0000000000000000, 0.0000575100000000, 0.0004448500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000760700000000, 0.0005188700000000 ] - [ 0.0000000000000000, -0.0005400900000000, -0.0035281400000000 ] - [ 0.0000000000000000, 0.0208902900000000, -0.0260642900000000 ] - [ 0.0000000000000000, 0.0010621800000000, -0.0277476700000000 ] - [ 0.0008920400000000, 0.0006784800000000, 0.0009458800000000 ] - [ 0.0000000000000000, -0.0009602600000000, 0.0010059000000000 ] - [ 0.0000000000000000, -0.0005718800000000, -0.0046432600000000 ] - [ -0.0003512600000000, -0.0007057100000000, 0.0007919900000000 ] - [ -0.0008920400000000, 0.0006784800000000, 0.0009458800000000 ] - [ 0.0000000000000000, 0.0000195100000000, 0.0005285900000000 ] - [ 0.0000000000000000, -0.0000380900000000, 0.0003249800000000 ] - [ 0.0003512600000000, -0.0007057100000000, 0.0007919900000000 ] - [ -0.0025520600000000, 0.0000061200000000, -0.0061762200000000 ] - [ 0.0000000000000000, -0.0013666900000000, -0.0016292000000000 ] - [ 0.0025520600000000, 0.0000061200000000, -0.0061762200000000 ] - [ 0.0000000000000000, 0.0002556900000000, -0.0017632500000000 ] - [ 0.0000000000000000, 0.0000011900000000, 0.0007530700000000 ] - [ 0.0000000000000000, 0.0000028600000000, 0.0008175200000000 ] - [ 0.0000000000000000, 0.0000033700000000, 0.0007733800000000 ] - [ 0.0000000000000000, 0.0002578200000000, 0.0008925400000000 ] - [ 0.0002074400000000, -0.0000317200000000, 0.0008828800000000 ] - [ 0.0000000000000000, 0.0000860500000000, 0.0008513600000000 ] - [ 0.0000000000000000, 0.0002925400000000, 0.0009466900000000 ] - [ 0.0003451200000000, 0.0000631500000000, 0.0009435000000000 ] - [ -0.0002074400000000, -0.0000317200000000, 0.0008828800000000 ] - [ 0.0000000000000000, -0.0000924400000000, 0.0005641100000000 ] - [ 0.0000000000000000, 0.0001183500000000, 0.0011262500000000 ] - [ -0.0003451200000000, 0.0000631500000000, 0.0009435000000000 ] - [ 0.0000321500000000, -0.0000006100000000, 0.0006375200000000 ] - [ 0.0000000000000000, -0.0002537200000000, 0.0008983900000000 ] - [ -0.0000321500000000, -0.0000006100000000, 0.0006375200000000 ] - [ 0.0000000000000000, -0.0002888000000000, 0.0009132100000000 ] - [ 0.0000000000000000, -0.0277666700000000, 0.0880294100000000 ] - [ 0.0021194800000000, 0.0029454500000000, -0.0009656900000000 ] - [ 0.0000000000000000, 0.0005090900000000, -0.0021488100000000 ] - [ 0.0000000000000000, 0.0004202600000000, 0.0024624100000000 ] - [ -0.0021194800000000, 0.0029454500000000, -0.0009656900000000 ] - [ -0.0000104200000000, -0.0001100600000000, -0.0005159300000000 ] - [ 0.0002490200000000, 0.0001057000000000, -0.0005697000000000 ] - [ 0.0000000000000000, -0.0000321800000000, -0.0012954200000000 ] - [ 0.0000000000000000, -0.0000540900000000, -0.0001857800000000 ] - [ 0.0000000000000000, 0.0001791000000000, -0.0001837600000000 ] - [ 0.0000104200000000, -0.0001100600000000, -0.0005159300000000 ] - [ -0.0002490200000000, 0.0001057000000000, -0.0005697000000000 ] - [ 0.0026115900000000, -0.0019333100000000, -0.0018800600000000 ] - [ 0.0043066600000000, 0.0062601600000000, -0.0052239500000000 ] - [ 0.0000000000000000, 0.0001943900000000, -0.0001338600000000 ] - [ 0.0000000000000000, 0.0024135600000000, 0.0035322900000000 ] - [ 0.0000000000000000, -0.0001494900000000, -0.0004043900000000 ] - [ -0.0026115900000000, -0.0019333100000000, -0.0018800600000000 ] - [ -0.0043066600000000, 0.0062601600000000, -0.0052239500000000 ] - [ 0.0040404400000000, -0.0042444400000000, -0.0010513700000000 ] - [ 0.0000000000000000, -0.0002777100000000, -0.0001025300000000 ] - [ 0.0000000000000000, -0.0004344000000000, 0.0026244100000000 ] - [ -0.0040404400000000, -0.0042444400000000, -0.0010513700000000 ] - [ 0.0000000000000000, -0.0000057800000000, -0.0002762500000000 ] - [ 0.0000000000000000, 0.0001439100000000, -0.0005767400000000 ] - [ 0.0001315300000000, 0.0000047300000000, -0.0006199100000000 ] - [ 0.0000000000000000, 0.0001332000000000, -0.0006641000000000 ] - [ 0.0000000000000000, -0.0001394900000000, -0.0005336700000000 ] - [ -0.0001315300000000, 0.0000047300000000, -0.0006199100000000 ] - [ -0.0000497400000000, -0.0000600100000000, -0.0005153500000000 ] - [ 0.0002657900000000, 0.0000627900000000, -0.0006155200000000 ] - [ 0.0000000000000000, -0.0000556600000000, -0.0005662000000000 ] - [ 0.0000000000000000, 0.0000732700000000, -0.0004375600000000 ] - [ 0.0000000000000000, 0.0000182100000000, -0.0004498000000000 ] - [ 0.0000497400000000, -0.0000600100000000, -0.0005153500000000 ] - [ -0.0002657900000000, 0.0000627900000000, -0.0006155200000000 ] - [ -0.0001029500000000, -0.0000083800000000, -0.0005923700000000 ] - [ -0.0000520500000000, 0.0000016500000000, -0.0004639200000000 ] - [ 0.0000000000000000, -0.0001095000000000, -0.0005847500000000 ] - [ 0.0000000000000000, -0.0001437700000000, -0.0005656400000000 ] - [ 0.0000000000000000, 0.0001087800000000, -0.0005942600000000 ] - [ 0.0001029500000000, -0.0000083800000000, -0.0005923700000000 ] - [ 0.0000520500000000, 0.0000016500000000, -0.0004639200000000 ] - [ 0.0000493500000000, -0.0000016300000000, -0.0004761600000000 ] - [ 0.0000000000000000, -0.0001222300000000, -0.0005832700000000 ] - [ 0.0000000000000000, 0.0001394200000000, -0.0005358500000000 ] - [ -0.0000493500000000, -0.0000016300000000, -0.0004761600000000 ] - [ 0.0000000000000000, -0.0000608900000000, -0.0004361300000000 ]- atom: 34 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000070300000000, 0.0000000000000000, 0.0001073000000000 ] - [ 0.0000693100000000, 0.0000000000000000, -0.0006972100000000 ] - [ 0.0383890700000000, 0.0000000000000000, -0.0249686500000000 ] - [ 0.0003183600000000, 0.0003028800000000, 0.0014282300000000 ] - [ 0.0063512400000000, 0.0000000000000000, 0.0024138900000000 ] - [ 0.0018439400000000, 0.0000000000000000, 0.0015099900000000 ] - [ 0.0051931100000000, 0.0053327400000000, -0.0007113600000000 ] - [ -0.0000298600000000, 0.0000000000000000, 0.0001326200000000 ] - [ -0.0020608300000000, 0.0000000000000000, 0.0000724700000000 ] - [ 0.0002229200000000, 0.0001967100000000, -0.0014516400000000 ] - [ 0.0002229200000000, -0.0001967100000000, -0.0014516400000000 ] - [ 0.0000336800000000, 0.0000000000000000, 0.0001707800000000 ] - [ -0.0023992200000000, 0.0000000000000000, -0.0004597200000000 ] - [ 0.0003183600000000, -0.0003028800000000, 0.0014282300000000 ] - [ 0.0017244300000000, 0.0000000000000000, -0.0004075300000000 ] - [ 0.0051931100000000, -0.0053327400000000, -0.0007113600000000 ] - [ 0.0000526700000000, 0.0000000000000000, 0.0000182300000000 ] - [ 0.0000003200000000, 0.0000000000000000, 0.0001976500000000 ] - [ 0.0000002700000000, 0.0000000000000000, 0.0001534900000000 ] - [ 0.0000008900000000, 0.0000325300000000, 0.0000994300000000 ] - [ 0.0000344400000000, 0.0000000000000000, 0.0001843400000000 ] - [ -0.0000059300000000, 0.0000000000000000, 0.0002000900000000 ] - [ 0.0000004600000000, 0.0000724200000000, 0.0001967600000000 ] - [ 0.0005257000000000, 0.0000000000000000, 0.0004970900000000 ] - [ -0.0000346200000000, 0.0000000000000000, 0.0001854000000000 ] - [ 0.0000060000000000, -0.0000238000000000, 0.0001719100000000 ] - [ 0.0000060000000000, 0.0000238000000000, 0.0001719100000000 ] - [ -0.0003990000000000, 0.0000000000000000, 0.0002828700000000 ] - [ 0.0000270200000000, 0.0000000000000000, 0.0001399900000000 ] - [ 0.0000008900000000, -0.0000325300000000, 0.0000994300000000 ] - [ -0.0000234400000000, 0.0000000000000000, 0.0001382700000000 ] - [ 0.0000004600000000, -0.0000724200000000, 0.0001967600000000 ] - [ 0.0008903500000000, 0.0008928500000000, -0.0021625900000000 ] - [ -0.0878746300000000, 0.0000000000000000, 0.0261154400000000 ] - [ 0.0026179300000000, 0.0061076000000000, -0.0066238700000000 ] - [ 0.0011655100000000, -0.0013706800000000, 0.0026087700000000 ] - [ 0.0227686800000000, 0.0000000000000000, 0.0023582000000000 ] - [ 0.0004994800000000, 0.0000000000000000, 0.0001779500000000 ] - [ 0.0016330100000000, 0.0000000000000000, -0.0005010900000000 ] - [ 0.0000064400000000, -0.0000145300000000, -0.0001413000000000 ] - [ 0.0006802200000000, -0.0011188700000000, 0.0039856100000000 ] - [ 0.0000064400000000, 0.0000145300000000, -0.0001413000000000 ] - [ -0.0003706700000000, 0.0000000000000000, 0.0001353200000000 ] - [ -0.0006483200000000, 0.0000000000000000, -0.0002677100000000 ] - [ 0.0002050000000000, 0.0000000000000000, -0.0000294700000000 ] - [ 0.0010945300000000, 0.0000000000000000, -0.0006804800000000 ] - [ -0.0000073900000000, 0.0000090500000000, -0.0000731400000000 ] - [ 0.0008903500000000, -0.0008928500000000, -0.0021625900000000 ] - [ -0.0000073900000000, -0.0000090500000000, -0.0000731400000000 ] - [ -0.0000791500000000, 0.0000000000000000, -0.0000403800000000 ] - [ -0.0004127200000000, 0.0000000000000000, -0.0002002800000000 ] - [ -0.0033750100000000, 0.0000000000000000, 0.0008862700000000 ] - [ 0.0026179300000000, -0.0061076000000000, -0.0066238700000000 ] - [ 0.0011655100000000, 0.0013706800000000, 0.0026087700000000 ] - [ -0.0000246300000000, 0.0000000000000000, 0.0003837800000000 ] - [ 0.0006802200000000, 0.0011188700000000, 0.0039856100000000 ] - [ 0.0000004600000000, 0.0000385700000000, -0.0001440200000000 ] - [ 0.0000348700000000, 0.0000000000000000, -0.0001417400000000 ] - [ 0.0000010600000000, 0.0000277300000000, -0.0001275200000000 ] - [ 0.0000006000000000, -0.0000239700000000, -0.0000918000000000 ] - [ -0.0000327500000000, 0.0000000000000000, -0.0001408000000000 ] - [ -0.0000191700000000, 0.0000000000000000, -0.0001219900000000 ] - [ 0.0000614700000000, 0.0000000000000000, -0.0001222200000000 ] - [ 0.0001171800000000, 0.0001479900000000, -0.0003546800000000 ] - [ -0.0000007300000000, 0.0000125700000000, -0.0000940600000000 ] - [ 0.0001171800000000, -0.0001479900000000, -0.0003546800000000 ] - [ 0.0000211700000000, 0.0000000000000000, -0.0001209400000000 ] - [ -0.0000516700000000, 0.0000000000000000, -0.0001110300000000 ] - [ 0.0000413200000000, 0.0000000000000000, -0.0001049500000000 ] - [ -0.0000021500000000, 0.0000000000000000, -0.0000831500000000 ] - [ 0.0000104100000000, 0.0000081900000000, 0.0000491800000000 ] - [ 0.0000004600000000, -0.0000385700000000, -0.0001440200000000 ] - [ 0.0000104100000000, -0.0000081900000000, 0.0000491800000000 ] - [ -0.0000308800000000, 0.0000000000000000, -0.0001084100000000 ] - [ 0.0000075800000000, 0.0000000000000000, -0.0000824700000000 ] - [ 0.0000154400000000, 0.0000000000000000, -0.0000993900000000 ] - [ 0.0000010600000000, -0.0000277300000000, -0.0001275200000000 ] - [ 0.0000006000000000, 0.0000239700000000, -0.0000918000000000 ] - [ -0.0000146300000000, 0.0000000000000000, -0.0000996300000000 ] - [ -0.0000007300000000, -0.0000125700000000, -0.0000940600000000 ]- atom: 34 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000066000000000, 0.0000000000000000, -0.0001518600000000 ] - [ -0.0000628600000000, 0.0000000000000000, 0.0007330800000000 ] - [ -0.0370154900000000, 0.0000000000000000, 0.0238286300000000 ] - [ -0.0003215000000000, -0.0003275500000000, -0.0014218800000000 ] - [ -0.0064208700000000, 0.0000000000000000, -0.0024000100000000 ] - [ -0.0018423300000000, 0.0000000000000000, -0.0014411700000000 ] - [ -0.0055769300000000, -0.0056815200000000, 0.0006928600000000 ] - [ 0.0000598000000000, 0.0000000000000000, -0.0001206300000000 ] - [ 0.0020911000000000, 0.0000000000000000, -0.0000981000000000 ] - [ -0.0002244100000000, -0.0002018900000000, 0.0014585200000000 ] - [ -0.0002244100000000, 0.0002018900000000, 0.0014585200000000 ] - [ -0.0000633700000000, 0.0000000000000000, -0.0001612400000000 ] - [ 0.0023802400000000, 0.0000000000000000, 0.0004462100000000 ] - [ -0.0003215000000000, 0.0003275500000000, -0.0014218800000000 ] - [ -0.0017014000000000, 0.0000000000000000, 0.0003598200000000 ] - [ -0.0055769300000000, 0.0056815200000000, 0.0006928600000000 ] - [ -0.0000511200000000, 0.0000000000000000, -0.0000631200000000 ] - [ -0.0000002300000000, 0.0000000000000000, -0.0001500800000000 ] - [ -0.0000002300000000, 0.0000000000000000, -0.0001976300000000 ] - [ -0.0000009800000000, -0.0000620100000000, -0.0001068800000000 ] - [ -0.0000642800000000, 0.0000000000000000, -0.0001920900000000 ] - [ 0.0000060800000000, 0.0000000000000000, -0.0001524700000000 ] - [ -0.0000004500000000, -0.0000414100000000, -0.0001852200000000 ] - [ -0.0004957400000000, 0.0000000000000000, -0.0004855700000000 ] - [ 0.0000645700000000, 0.0000000000000000, -0.0001930900000000 ] - [ -0.0000061100000000, 0.0000235300000000, -0.0001702100000000 ] - [ -0.0000061100000000, -0.0000235300000000, -0.0001702100000000 ] - [ 0.0003689000000000, 0.0000000000000000, -0.0002737100000000 ] - [ -0.0000269000000000, 0.0000000000000000, -0.0001385700000000 ] - [ -0.0000009800000000, 0.0000620100000000, -0.0001068800000000 ] - [ 0.0000237400000000, 0.0000000000000000, -0.0001368500000000 ] - [ -0.0000004500000000, 0.0000414100000000, -0.0001852200000000 ] - [ -0.0008813000000000, -0.0008725200000000, 0.0020967800000000 ] - [ 0.0873376900000000, 0.0000000000000000, -0.0250034300000000 ] - [ -0.0025939000000000, -0.0061539300000000, 0.0066828800000000 ] - [ -0.0011643200000000, 0.0013845000000000, -0.0025844100000000 ] - [ -0.0229410000000000, 0.0000000000000000, -0.0024105300000000 ] - [ -0.0004986300000000, 0.0000000000000000, -0.0002150800000000 ] - [ -0.0016370100000000, 0.0000000000000000, 0.0005279500000000 ] - [ -0.0000065100000000, 0.0000164500000000, 0.0001333800000000 ] - [ -0.0006839900000000, 0.0011146300000000, -0.0039637200000000 ] - [ -0.0000065100000000, -0.0000164500000000, 0.0001333800000000 ] - [ 0.0003756500000000, 0.0000000000000000, -0.0001687600000000 ] - [ 0.0006509400000000, 0.0000000000000000, 0.0002974400000000 ] - [ -0.0001967500000000, 0.0000000000000000, 0.0000548000000000 ] - [ -0.0010846700000000, 0.0000000000000000, 0.0006779100000000 ] - [ 0.0000078400000000, -0.0000127700000000, 0.0000523500000000 ] - [ -0.0008813000000000, 0.0008725200000000, 0.0020967800000000 ] - [ 0.0000078400000000, 0.0000127700000000, 0.0000523500000000 ] - [ 0.0000721400000000, 0.0000000000000000, 0.0000610600000000 ] - [ 0.0004064300000000, 0.0000000000000000, 0.0002012700000000 ] - [ 0.0034136900000000, 0.0000000000000000, -0.0008615300000000 ] - [ -0.0025939000000000, 0.0061539300000000, 0.0066828800000000 ] - [ -0.0011643200000000, -0.0013845000000000, -0.0025844100000000 ] - [ 0.0000488300000000, 0.0000000000000000, -0.0003749200000000 ] - [ -0.0006839900000000, -0.0011146300000000, -0.0039637200000000 ] - [ -0.0000003600000000, -0.0000350700000000, 0.0001143900000000 ] - [ -0.0000300500000000, 0.0000000000000000, 0.0001201100000000 ] - [ -0.0000010100000000, -0.0000317800000000, 0.0001463000000000 ] - [ -0.0000005900000000, 0.0000268300000000, 0.0001189100000000 ] - [ 0.0000282100000000, 0.0000000000000000, 0.0001188600000000 ] - [ 0.0000159200000000, 0.0000000000000000, 0.0000923800000000 ] - [ -0.0000639700000000, 0.0000000000000000, 0.0001488400000000 ] - [ -0.0001162300000000, -0.0001470000000000, 0.0003479700000000 ] - [ 0.0000008900000000, -0.0000100600000000, 0.0000996800000000 ] - [ -0.0001162300000000, 0.0001470000000000, 0.0003479700000000 ] - [ -0.0000176500000000, 0.0000000000000000, 0.0000918200000000 ] - [ 0.0000544000000000, 0.0000000000000000, 0.0001382800000000 ] - [ -0.0000371400000000, 0.0000000000000000, 0.0001236500000000 ] - [ -0.0000002600000000, 0.0000000000000000, 0.0000885800000000 ] - [ -0.0000105600000000, -0.0000136200000000, -0.0000710800000000 ] - [ -0.0000003600000000, 0.0000350700000000, 0.0001143900000000 ] - [ -0.0000105600000000, 0.0000136200000000, -0.0000710800000000 ] - [ 0.0000270200000000, 0.0000000000000000, 0.0001268200000000 ] - [ -0.0000051200000000, 0.0000000000000000, 0.0000883000000000 ] - [ -0.0000176500000000, 0.0000000000000000, 0.0000913500000000 ] - [ -0.0000010100000000, 0.0000317800000000, 0.0001463000000000 ] - [ -0.0000005900000000, -0.0000268300000000, 0.0001189100000000 ] - [ 0.0000167900000000, 0.0000000000000000, 0.0000920200000000 ] - [ 0.0000008900000000, 0.0000100600000000, 0.0000996800000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000000100000000, 0.0000358900000000, -0.0000224400000000 ] - [ 0.0000009800000000, 0.0008163200000000, 0.0000227300000000 ] - [ -0.0001520300000000, 0.0054467100000000, 0.0000143600000000 ] - [ 0.0001311000000000, 0.0000477400000000, 0.0013071200000000 ] - [ -0.0000562200000000, 0.0034719900000000, -0.0000670500000000 ] - [ 0.0000006500000000, -0.0018590300000000, 0.0000225700000000 ] - [ 0.0056392400000000, 0.0106771100000000, 0.0012464800000000 ] - [ 0.0000151200000000, -0.0000913900000000, 0.0000056200000000 ] - [ 0.0000168300000000, 0.0016881600000000, -0.0000023800000000 ] - [ -0.0003317500000000, 0.0001276000000000, 0.0011989500000000 ] - [ 0.0003317000000000, 0.0001260700000000, -0.0011936600000000 ] - [ -0.0000151400000000, -0.0000884300000000, 0.0000057300000000 ] - [ -0.0000026600000000, -0.0017449500000000, -0.0000044200000000 ] - [ -0.0001283100000000, 0.0000771500000000, -0.0013113000000000 ] - [ 0.0000018300000000, -0.0009782100000000, -0.0000008100000000 ] - [ -0.0060959900000000, 0.0111052100000000, -0.0012961800000000 ] - [ -0.0000005200000000, -0.0002448600000000, -0.0000227500000000 ] - [ -0.0000000700000000, -0.0000143700000000, 0.0000237200000000 ] - [ -0.0000000300000000, -0.0000032500000000, -0.0000223000000000 ] - [ 0.0000060900000000, -0.0000160900000000, -0.0000694600000000 ] - [ -0.0000149600000000, -0.0000051700000000, -0.0000039800000000 ] - [ -0.0000000600000000, 0.0000116300000000, 0.0000237300000000 ] - [ 0.0000000800000000, 0.0000159900000000, 0.0000035900000000 ] - [ 0.0000153900000000, 0.0002557200000000, 0.0000061200000000 ] - [ 0.0000148900000000, -0.0000045500000000, -0.0000038700000000 ] - [ -0.0000012900000000, 0.0000037500000000, -0.0000325200000000 ] - [ 0.0000012900000000, 0.0000037900000000, 0.0000338100000000 ] - [ -0.0000156400000000, 0.0001609700000000, 0.0000056800000000 ] - [ 0.0000000400000000, 0.0000106200000000, 0.0000006100000000 ] - [ -0.0000062200000000, 0.0000136800000000, 0.0000615800000000 ] - [ 0.0000000400000000, 0.0000081100000000, 0.0000006700000000 ] - [ -0.0000001800000000, -0.0000147900000000, 0.0000074800000000 ] - [ 0.0014514900000000, 0.0011402300000000, -0.0029856000000000 ] - [ 0.0006791600000000, -0.0536800900000000, 0.0000723100000000 ] - [ 0.0029932800000000, 0.0026069000000000, -0.0044159000000000 ] - [ -0.0011167300000000, 0.0009569800000000, -0.0019138800000000 ] - [ -0.0000216900000000, -0.0031038300000000, -0.0000140400000000 ] - [ 0.0000003100000000, -0.0004963500000000, -0.0000131100000000 ] - [ -0.0000007700000000, 0.0009019700000000, 0.0000134800000000 ] - [ 0.0000086400000000, 0.0000189600000000, -0.0000580000000000 ] - [ -0.0009362200000000, 0.0004306500000000, -0.0037346300000000 ] - [ -0.0000086300000000, 0.0000178700000000, 0.0000508600000000 ] - [ 0.0000025600000000, -0.0001839700000000, -0.0000155600000000 ] - [ -0.0000001500000000, 0.0002361700000000, 0.0000124300000000 ] - [ 0.0000025500000000, -0.0000660900000000, 0.0000101900000000 ] - [ 0.0000021600000000, 0.0014633800000000, -0.0000004200000000 ] - [ -0.0000244200000000, 0.0000077200000000, -0.0000338900000000 ] - [ -0.0014397900000000, 0.0011272700000000, 0.0029306300000000 ] - [ 0.0000241200000000, 0.0000132300000000, 0.0000126300000000 ] - [ -0.0000030200000000, -0.0000555900000000, 0.0000104600000000 ] - [ -0.0000021200000000, 0.0004124000000000, 0.0000037000000000 ] - [ -0.0000127900000000, 0.0155207500000000, -0.0000000200000000 ] - [ -0.0030079300000000, 0.0026054200000000, 0.0044602900000000 ] - [ 0.0011136900000000, 0.0009530000000000, 0.0019301600000000 ] - [ 0.0000028100000000, -0.0001701100000000, 0.0000020700000000 ] - [ 0.0009392500000000, 0.0004236400000000, 0.0037511000000000 ] - [ 0.0000007800000000, 0.0000013200000000, -0.0000192900000000 ] - [ 0.0000026900000000, 0.0000034200000000, -0.0000107900000000 ] - [ 0.0000004100000000, -0.0000013700000000, 0.0000044300000000 ] - [ -0.0000009100000000, 0.0000007900000000, 0.0000054600000000 ] - [ -0.0000027000000000, 0.0000017300000000, -0.0000109700000000 ] - [ -0.0000017200000000, -0.0000111000000000, -0.0000148600000000 ] - [ -0.0000013800000000, 0.0000171700000000, 0.0000134300000000 ] - [ 0.0000525000000000, -0.0000423700000000, -0.0000967800000000 ] - [ -0.0000005800000000, 0.0000028600000000, 0.0000005100000000 ] - [ -0.0000520700000000, -0.0000435300000000, 0.0000894000000000 ] - [ 0.0000016900000000, -0.0000071900000000, -0.0000144900000000 ] - [ 0.0000013400000000, 0.0000075700000000, 0.0000138900000000 ] - [ 0.0000026000000000, -0.0000275400000000, 0.0000098100000000 ] - [ -0.0000007800000000, 0.0000120100000000, 0.0000025200000000 ] - [ -0.0000241500000000, -0.0000102100000000, -0.0001520000000000 ] - [ -0.0000007900000000, -0.0000021000000000, -0.0000102500000000 ] - [ 0.0000242800000000, -0.0000050100000000, 0.0001305200000000 ] - [ -0.0000024800000000, -0.0000182500000000, 0.0000096000000000 ] - [ 0.0000005100000000, 0.0000053800000000, 0.0000025300000000 ] - [ -0.0000006700000000, -0.0000040800000000, -0.0000035800000000 ] - [ -0.0000004800000000, 0.0000034900000000, 0.0000149400000000 ] - [ 0.0000007900000000, -0.0000021800000000, 0.0000219600000000 ] - [ 0.0000005500000000, -0.0000018000000000, -0.0000033600000000 ] - [ 0.0000005900000000, 0.0000013900000000, 0.0000046800000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000277900000000, 0.0000000000000000, -0.0009289000000000 ] - [ 0.0000987700000000, 0.0000000000000000, -0.0006555800000000 ] - [ -0.0212305800000000, 0.0000000000000000, 0.0227973300000000 ] - [ -0.0010660500000000, -0.0012382500000000, -0.0010839500000000 ] - [ 0.0052281600000000, 0.0000000000000000, 0.0258579000000000 ] - [ -0.0023688900000000, 0.0000000000000000, -0.0004957400000000 ] - [ -0.0001913600000000, 0.0027043700000000, 0.0067193100000000 ] - [ -0.0003221500000000, 0.0000000000000000, -0.0006979000000000 ] - [ -0.0004849500000000, 0.0000000000000000, 0.0019228100000000 ] - [ 0.0008941100000000, -0.0008355900000000, -0.0008362900000000 ] - [ 0.0008941100000000, 0.0008355900000000, -0.0008362900000000 ] - [ 0.0002564300000000, 0.0000000000000000, -0.0008541800000000 ] - [ 0.0004145500000000, 0.0000000000000000, 0.0039425300000000 ] - [ -0.0010660500000000, 0.0012382500000000, -0.0010839500000000 ] - [ -0.0000577700000000, 0.0000000000000000, 0.0010488400000000 ] - [ -0.0001913600000000, -0.0027043700000000, 0.0067193100000000 ] - [ -0.0000339700000000, 0.0000000000000000, -0.0005444500000000 ] - [ -0.0000019500000000, 0.0000000000000000, -0.0008379400000000 ] - [ -0.0000031400000000, 0.0000000000000000, -0.0008970700000000 ] - [ 0.0000348700000000, -0.0002818900000000, -0.0010087900000000 ] - [ -0.0003101600000000, 0.0000000000000000, -0.0009894200000000 ] - [ 0.0000339500000000, 0.0000000000000000, -0.0008657400000000 ] - [ 0.0000005700000000, -0.0002837800000000, -0.0009961500000000 ] - [ -0.0002732100000000, 0.0000000000000000, -0.0017805700000000 ] - [ 0.0003108600000000, 0.0000000000000000, -0.0009895200000000 ] - [ -0.0000271500000000, 0.0000805900000000, -0.0006983800000000 ] - [ -0.0000271500000000, -0.0000805900000000, -0.0006983800000000 ] - [ 0.0003390400000000, 0.0000000000000000, -0.0008261700000000 ] - [ -0.0000379600000000, 0.0000000000000000, -0.0007221300000000 ] - [ 0.0000348700000000, 0.0002818900000000, -0.0010087900000000 ] - [ 0.0000366100000000, 0.0000000000000000, -0.0006945100000000 ] - [ 0.0000005700000000, 0.0002837800000000, -0.0009961500000000 ] - [ -0.0026589200000000, -0.0022149700000000, 0.0009409300000000 ] - [ 0.0251386400000000, 0.0000000000000000, -0.0827798200000000 ] - [ -0.0044744800000000, -0.0067049500000000, 0.0058545100000000 ] - [ 0.0033509500000000, -0.0036225900000000, 0.0018894500000000 ] - [ -0.0023123100000000, 0.0000000000000000, -0.0043388700000000 ] - [ 0.0001275600000000, 0.0000000000000000, 0.0001068400000000 ] - [ -0.0003714300000000, 0.0000000000000000, 0.0021822200000000 ] - [ -0.0000066500000000, 0.0000420800000000, 0.0004608800000000 ] - [ 0.0016263000000000, -0.0011031200000000, 0.0025082900000000 ] - [ -0.0000066500000000, -0.0000420800000000, 0.0004608800000000 ] - [ -0.0002588800000000, 0.0000000000000000, 0.0003785100000000 ] - [ 0.0002037100000000, 0.0000000000000000, 0.0001258600000000 ] - [ 0.0000448700000000, 0.0000000000000000, 0.0002635600000000 ] - [ 0.0005408200000000, 0.0000000000000000, 0.0021105300000000 ] - [ 0.0001409200000000, -0.0000614500000000, 0.0006452600000000 ] - [ -0.0026589200000000, 0.0022149700000000, 0.0009409300000000 ] - [ 0.0001409200000000, 0.0000614500000000, 0.0006452600000000 ] - [ -0.0000524000000000, 0.0000000000000000, 0.0003748000000000 ] - [ 0.0003614400000000, 0.0000000000000000, 0.0000301200000000 ] - [ 0.0004848900000000, 0.0000000000000000, -0.0022425500000000 ] - [ -0.0044744800000000, 0.0067049500000000, 0.0058545100000000 ] - [ 0.0033509500000000, 0.0036225900000000, 0.0018894500000000 ] - [ -0.0002814300000000, 0.0000000000000000, -0.0022336800000000 ] - [ 0.0016263000000000, 0.0011031200000000, 0.0025082900000000 ] - [ -0.0000037400000000, -0.0001597700000000, 0.0005951300000000 ] - [ -0.0001293400000000, 0.0000000000000000, 0.0006621800000000 ] - [ -0.0000051300000000, -0.0001385400000000, 0.0006748300000000 ] - [ 0.0000031800000000, 0.0001501700000000, 0.0006171300000000 ] - [ 0.0001283400000000, 0.0000000000000000, 0.0006509800000000 ] - [ 0.0001486300000000, 0.0000000000000000, 0.0005596900000000 ] - [ -0.0001529800000000, 0.0000000000000000, 0.0006885400000000 ] - [ -0.0002387700000000, -0.0000938200000000, 0.0006050300000000 ] - [ 0.0000049900000000, -0.0000653000000000, 0.0005129500000000 ] - [ -0.0002387700000000, 0.0000938200000000, 0.0006050300000000 ] - [ -0.0001473800000000, 0.0000000000000000, 0.0005697800000000 ] - [ 0.0001590400000000, 0.0000000000000000, 0.0006083800000000 ] - [ 0.0001156100000000, 0.0000000000000000, 0.0006494800000000 ] - [ 0.0000568400000000, 0.0000000000000000, 0.0005628500000000 ] - [ 0.0000230000000000, 0.0000605600000000, 0.0006448600000000 ] - [ -0.0000037400000000, 0.0001597700000000, 0.0005951300000000 ] - [ 0.0000230000000000, -0.0000605600000000, 0.0006448600000000 ] - [ -0.0001189000000000, 0.0000000000000000, 0.0006670600000000 ] - [ -0.0000637900000000, 0.0000000000000000, 0.0005044200000000 ] - [ -0.0000566000000000, 0.0000000000000000, 0.0005083500000000 ] - [ -0.0000051300000000, 0.0001385400000000, 0.0006748300000000 ] - [ 0.0000031800000000, -0.0001501700000000, 0.0006171300000000 ] - [ 0.0000559500000000, 0.0000000000000000, 0.0005111500000000 ] - [ 0.0000049900000000, 0.0000653000000000, 0.0005129500000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000280800000000, 0.0000000000000000, 0.0008831300000000 ] - [ -0.0000960500000000, 0.0000000000000000, 0.0006976100000000 ] - [ 0.0218372900000000, 0.0000000000000000, -0.0229134200000000 ] - [ 0.0010669600000000, 0.0012114700000000, 0.0010754100000000 ] - [ -0.0050321500000000, 0.0000000000000000, -0.0242967100000000 ] - [ 0.0023538500000000, 0.0000000000000000, 0.0005490000000000 ] - [ 0.0001966900000000, -0.0026505400000000, -0.0066395000000000 ] - [ 0.0003526600000000, 0.0000000000000000, 0.0007079500000000 ] - [ 0.0005254300000000, 0.0000000000000000, -0.0019266800000000 ] - [ -0.0008900000000000, 0.0008275600000000, 0.0008461500000000 ] - [ -0.0008900000000000, -0.0008275600000000, 0.0008461500000000 ] - [ -0.0002865700000000, 0.0000000000000000, 0.0008632100000000 ] - [ -0.0004205600000000, 0.0000000000000000, -0.0039531300000000 ] - [ 0.0010669600000000, -0.0012114700000000, 0.0010754100000000 ] - [ 0.0000669400000000, 0.0000000000000000, -0.0010609400000000 ] - [ 0.0001966900000000, 0.0026505400000000, -0.0066395000000000 ] - [ 0.0000303400000000, 0.0000000000000000, 0.0005006100000000 ] - [ 0.0000017500000000, 0.0000000000000000, 0.0008841900000000 ] - [ 0.0000030800000000, 0.0000000000000000, 0.0008509000000000 ] - [ -0.0000348200000000, 0.0002522100000000, 0.0009998400000000 ] - [ 0.0002800300000000, 0.0000000000000000, 0.0009797600000000 ] - [ -0.0000340500000000, 0.0000000000000000, 0.0009120700000000 ] - [ -0.0000006500000000, 0.0003141400000000, 0.0010060200000000 ] - [ 0.0002999000000000, 0.0000000000000000, 0.0017857700000000 ] - [ -0.0002808300000000, 0.0000000000000000, 0.0009799600000000 ] - [ 0.0000270800000000, -0.0000807200000000, 0.0006984600000000 ] - [ 0.0000270800000000, 0.0000807200000000, 0.0006984600000000 ] - [ -0.0003663600000000, 0.0000000000000000, 0.0008343900000000 ] - [ 0.0000378000000000, 0.0000000000000000, 0.0007220700000000 ] - [ -0.0000348200000000, -0.0002522100000000, 0.0009998400000000 ] - [ -0.0000362600000000, 0.0000000000000000, 0.0006945600000000 ] - [ -0.0000006500000000, -0.0003141400000000, 0.0010060200000000 ] - [ 0.0026857100000000, 0.0022491300000000, -0.0009774200000000 ] - [ -0.0259653500000000, 0.0000000000000000, 0.0810375400000000 ] - [ 0.0044019800000000, 0.0066012000000000, -0.0057497000000000 ] - [ -0.0033920400000000, 0.0036707200000000, -0.0018815100000000 ] - [ 0.0024540500000000, 0.0000000000000000, 0.0043097500000000 ] - [ -0.0001332300000000, 0.0000000000000000, -0.0001431200000000 ] - [ 0.0003538000000000, 0.0000000000000000, -0.0021449700000000 ] - [ 0.0000063900000000, -0.0000437800000000, -0.0004642000000000 ] - [ -0.0016094700000000, 0.0010825500000000, -0.0025044100000000 ] - [ 0.0000063900000000, 0.0000437800000000, -0.0004642000000000 ] - [ 0.0002625500000000, 0.0000000000000000, -0.0004248600000000 ] - [ -0.0001934300000000, 0.0000000000000000, -0.0000995500000000 ] - [ -0.0000378600000000, 0.0000000000000000, -0.0002425000000000 ] - [ -0.0005398400000000, 0.0000000000000000, -0.0021217300000000 ] - [ -0.0001414600000000, 0.0000570200000000, -0.0006650800000000 ] - [ 0.0026857100000000, -0.0022491300000000, -0.0009774200000000 ] - [ -0.0001414600000000, -0.0000570200000000, -0.0006650800000000 ] - [ 0.0000473200000000, 0.0000000000000000, -0.0003574900000000 ] - [ -0.0003694600000000, 0.0000000000000000, -0.0000273400000000 ] - [ -0.0004912000000000, 0.0000000000000000, 0.0022491700000000 ] - [ 0.0044019800000000, -0.0066012000000000, -0.0057497000000000 ] - [ -0.0033920400000000, -0.0036707200000000, -0.0018815100000000 ] - [ 0.0002827000000000, 0.0000000000000000, 0.0022360800000000 ] - [ -0.0016094700000000, -0.0010825500000000, -0.0025044100000000 ] - [ 0.0000037000000000, 0.0001640100000000, -0.0006235400000000 ] - [ 0.0001341300000000, 0.0000000000000000, -0.0006817900000000 ] - [ 0.0000050900000000, 0.0001338700000000, -0.0006564300000000 ] - [ -0.0000032700000000, -0.0001460500000000, -0.0005898300000000 ] - [ -0.0001331000000000, 0.0000000000000000, -0.0006708700000000 ] - [ -0.0001528600000000, 0.0000000000000000, -0.0005884000000000 ] - [ 0.0001487300000000, 0.0000000000000000, -0.0006618200000000 ] - [ 0.0002370100000000, 0.0000896500000000, -0.0006058300000000 ] - [ -0.0000049700000000, 0.0000639300000000, -0.0005103100000000 ] - [ 0.0002370100000000, -0.0000896500000000, -0.0006058300000000 ] - [ 0.0001516500000000, 0.0000000000000000, -0.0005979000000000 ] - [ -0.0001548800000000, 0.0000000000000000, -0.0005806800000000 ] - [ -0.0001114600000000, 0.0000000000000000, -0.0006310500000000 ] - [ -0.0000555800000000, 0.0000000000000000, -0.0005603300000000 ] - [ -0.0000231500000000, -0.0000663000000000, -0.0006653800000000 ] - [ 0.0000037000000000, -0.0001640100000000, -0.0006235400000000 ] - [ -0.0000231500000000, 0.0000663000000000, -0.0006653800000000 ] - [ 0.0001147200000000, 0.0000000000000000, -0.0006493800000000 ] - [ 0.0000623600000000, 0.0000000000000000, -0.0005015600000000 ] - [ 0.0000579100000000, 0.0000000000000000, -0.0005123200000000 ] - [ 0.0000050900000000, -0.0001338700000000, -0.0006564300000000 ] - [ -0.0000032700000000, 0.0001460500000000, -0.0005898300000000 ] - [ -0.0000575300000000, 0.0000000000000000, -0.0005147100000000 ] - [ -0.0000049700000000, -0.0000639300000000, -0.0005103100000000 ]- atom: 40 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009399400000000, 0.0000058900000000, -0.0000126300000000 ] - [ 0.0007934100000000, -0.0000029600000000, 0.0000227200000000 ] - [ 0.0000253100000000, 0.0000012100000000, -0.0000238500000000 ] - [ -0.0004117800000000, -0.0000130600000000, 0.0000016200000000 ] - [ -0.0000155200000000, 0.0000000200000000, 0.0000000200000000 ] - [ 0.0000001700000000, 0.0000000900000000, 0.0000223500000000 ] - [ -0.0000435400000000, 0.0000153900000000, 0.0000044700000000 ] - [ 0.0186967000000000, 0.0216955900000000, -0.0016590400000000 ] - [ 0.0000150500000000, -0.0000001700000000, -0.0000104400000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0000004000000000 ] - [ -0.0000005100000000, 0.0000000100000000, -0.0000003900000000 ] - [ 0.0180799000000000, -0.0208291500000000, 0.0017311700000000 ] - [ 0.0000171800000000, 0.0000010600000000, 0.0000285400000000 ] - [ -0.0000695700000000, 0.0000123900000000, -0.0000028400000000 ] - [ 0.0000183300000000, -0.0000032300000000, -0.0000292500000000 ] - [ -0.0000333700000000, -0.0000153900000000, 0.0000045300000000 ] - [ 0.0000011700000000, -0.0000000100000000, -0.0000233400000000 ] - [ -0.0000114700000000, 0.0000000300000000, 0.0000223900000000 ] - [ -0.0002432500000000, 0.0000002000000000, -0.0000236400000000 ] - [ 0.0000247200000000, -0.0000153500000000, -0.0000051900000000 ] - [ 0.0002589400000000, 0.0003588900000000, -0.0015037000000000 ] - [ -0.0049884100000000, 0.0000008100000000, 0.0000091900000000 ] - [ 0.0003504400000000, 0.0000147200000000, 0.0000045400000000 ] - [ 0.0000153000000000, 0.0000000600000000, 0.0000007500000000 ] - [ 0.0002925500000000, -0.0003652300000000, 0.0014920800000000 ] - [ 0.0031157600000000, 0.0000007600000000, -0.0000148900000000 ] - [ 0.0053428700000000, 0.0000048600000000, 0.0000524100000000 ] - [ -0.0000147000000000, -0.0000000500000000, 0.0000073500000000 ] - [ -0.0000023100000000, 0.0000041800000000, -0.0000663900000000 ] - [ 0.0000212200000000, 0.0000154600000000, -0.0000050500000000 ] - [ -0.0000021900000000, -0.0000043600000000, 0.0000657100000000 ] - [ 0.0002269400000000, -0.0000145900000000, 0.0000033300000000 ] - [ 0.0002281100000000, -0.0000014800000000, -0.0000121100000000 ] - [ 0.0000084000000000, 0.0000083500000000, -0.0000166800000000 ] - [ 0.0000120400000000, -0.0000022800000000, 0.0000112300000000 ] - [ -0.0000447300000000, 0.0000006600000000, 0.0000137700000000 ] - [ 0.0000046700000000, -0.0000088400000000, -0.0000037500000000 ] - [ -0.0000004500000000, 0.0000000400000000, -0.0000160000000000 ] - [ -0.0000011100000000, 0.0000001300000000, 0.0000130300000000 ] - [ -0.0686733800000000, -0.0008544000000000, -0.0000400600000000 ] - [ -0.0000020300000000, 0.0000030000000000, 0.0000053200000000 ] - [ -0.0039988900000000, -0.0000295600000000, -0.0000069000000000 ] - [ 0.0000013300000000, -0.0000000200000000, -0.0000123400000000 ] - [ 0.0000010800000000, -0.0000000700000000, 0.0000165700000000 ] - [ 0.0006828700000000, -0.0009354700000000, -0.0016030700000000 ] - [ 0.0000831400000000, 0.0001821700000000, -0.0002378200000000 ] - [ 0.0155208500000000, 0.0000092200000000, -0.0000148500000000 ] - [ 0.0001209300000000, 0.0000003700000000, -0.0000161400000000 ] - [ -0.0001700800000000, -0.0000067800000000, -0.0000163100000000 ] - [ 0.0006821700000000, 0.0009403500000000, 0.0016322400000000 ] - [ 0.0000889900000000, -0.0001840900000000, 0.0002534800000000 ] - [ 0.0000303100000000, -0.0000094600000000, -0.0000327400000000 ] - [ 0.0000055100000000, 0.0000023600000000, 0.0000110900000000 ] - [ -0.0000099500000000, -0.0000010000000000, 0.0000136000000000 ] - [ 0.0000363600000000, 0.0000095300000000, 0.0000232600000000 ] - [ 0.0000014200000000, -0.0000029100000000, 0.0000051800000000 ] - [ 0.0000594700000000, 0.0000008000000000, -0.0000141000000000 ] - [ 0.0001190100000000, 0.0000524500000000, -0.0002480400000000 ] - [ 0.0014634500000000, -0.0000015400000000, 0.0000095400000000 ] - [ -0.0000378800000000, 0.0000009800000000, 0.0000149900000000 ] - [ 0.0001146900000000, -0.0000522100000000, 0.0002276700000000 ] - [ 0.0019749800000000, -0.0025433900000000, -0.0042940100000000 ] - [ 0.0051432300000000, 0.0026261700000000, -0.0062260600000000 ] - [ 0.0000027700000000, 0.0000029800000000, -0.0000045500000000 ] - [ -0.0011762700000000, -0.0000004600000000, 0.0000050800000000 ] - [ 0.0000008400000000, -0.0000030200000000, -0.0000047900000000 ] - [ 0.0019869100000000, 0.0025346300000000, 0.0042260100000000 ] - [ 0.0051447400000000, -0.0026047300000000, 0.0062219000000000 ] - [ 0.0000013700000000, -0.0000005900000000, 0.0000063300000000 ] - [ -0.0000069100000000, 0.0000063700000000, -0.0000110200000000 ] - [ -0.0000040700000000, -0.0000019800000000, -0.0000106400000000 ] - [ 0.0000256100000000, -0.0000008200000000, -0.0000142100000000 ] - [ -0.0000017300000000, 0.0000020000000000, -0.0000104300000000 ] - [ -0.0000028000000000, 0.0000005700000000, 0.0000160800000000 ] - [ -0.0000008700000000, -0.0000063200000000, 0.0000215500000000 ] - [ -0.0000174900000000, -0.0000095300000000, -0.0000954600000000 ] - [ 0.0004124900000000, 0.0000034100000000, 0.0000149400000000 ] - [ -0.0000201700000000, -0.0000009500000000, 0.0000146900000000 ] - [ -0.0000115400000000, 0.0000092800000000, 0.0000857200000000 ] - [ -0.0002968000000000, -0.0000019600000000, 0.0000066900000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0009546300000000, 0.0014885400000000 ] - [ 0.0000000000000000, 0.0000322800000000, 0.0000113700000000 ] - [ 0.0000000000000000, -0.0000587400000000, -0.0001634000000000 ] - [ 0.0000000000000000, -0.0002042900000000, 0.0002005600000000 ] - [ -0.0000449600000000, 0.0000044800000000, -0.0000858900000000 ] - [ 0.0000000000000000, -0.0000045400000000, -0.0000527000000000 ] - [ 0.0000000000000000, -0.0000263700000000, -0.0000572000000000 ] - [ 0.0209423100000000, 0.0339256700000000, -0.0000640200000000 ] - [ 0.0000449600000000, 0.0000044800000000, -0.0000858900000000 ] - [ 0.0000000000000000, 0.0000020500000000, -0.0000556500000000 ] - [ 0.0000000000000000, -0.0000026000000000, -0.0000588000000000 ] - [ -0.0209423100000000, 0.0339256700000000, -0.0000640200000000 ] - [ -0.0001245800000000, 0.0000860400000000, -0.0000029500000000 ] - [ 0.0000000000000000, 0.0000316800000000, 0.0013953600000000 ] - [ 0.0001245800000000, 0.0000860400000000, -0.0000029500000000 ] - [ 0.0000000000000000, 0.0000206900000000, -0.0000101200000000 ] - [ 0.0000000000000000, -0.0000009500000000, -0.0000968200000000 ] - [ 0.0000000000000000, -0.0000062000000000, -0.0000576200000000 ] - [ 0.0000000000000000, -0.0000146500000000, -0.0000427000000000 ] - [ 0.0000000000000000, -0.0000199500000000, -0.0000881700000000 ] - [ 0.0000562800000000, 0.0006902700000000, -0.0014760400000000 ] - [ 0.0000000000000000, 0.0004195000000000, 0.0011983600000000 ] - [ 0.0000000000000000, 0.0002564300000000, -0.0002914600000000 ] - [ -0.0000113400000000, 0.0000015100000000, -0.0000838400000000 ] - [ -0.0000562800000000, 0.0006902700000000, -0.0014760400000000 ] - [ 0.0000000000000000, -0.0021076000000000, 0.0038259000000000 ] - [ 0.0000000000000000, 0.0036193500000000, -0.0068341400000000 ] - [ 0.0000113400000000, 0.0000015100000000, -0.0000838400000000 ] - [ -0.0000168500000000, 0.0000239400000000, -0.0001280000000000 ] - [ 0.0000000000000000, 0.0000247400000000, -0.0000722700000000 ] - [ 0.0000168500000000, 0.0000239400000000, -0.0001280000000000 ] - [ 0.0000000000000000, -0.0001593000000000, 0.0000755700000000 ] - [ 0.0000000000000000, 0.0001560600000000, 0.0000227800000000 ] - [ -0.0000107600000000, 0.0000180900000000, 0.0000335700000000 ] - [ 0.0000000000000000, -0.0000063500000000, 0.0000662700000000 ] - [ 0.0000000000000000, 0.0000276000000000, -0.0000435800000000 ] - [ 0.0000107600000000, 0.0000180900000000, 0.0000335700000000 ] - [ 0.0000096400000000, -0.0000006000000000, 0.0000384600000000 ] - [ -0.0000157200000000, 0.0000003900000000, 0.0000634000000000 ] - [ 0.0000000000000000, -0.0917579100000000, 0.0028736300000000 ] - [ 0.0000000000000000, -0.0000069200000000, 0.0000404900000000 ] - [ 0.0000000000000000, 0.0174463200000000, -0.0016383300000000 ] - [ -0.0000096400000000, -0.0000006000000000, 0.0000384600000000 ] - [ 0.0000157200000000, 0.0000003900000000, 0.0000634000000000 ] - [ -0.0011169100000000, 0.0004296000000000, 0.0011021900000000 ] - [ 0.0001691400000000, 0.0000864100000000, -0.0004240500000000 ] - [ 0.0000000000000000, -0.0033693100000000, -0.0005005500000000 ] - [ 0.0000000000000000, -0.0000337100000000, 0.0001674100000000 ] - [ 0.0000000000000000, -0.0000345900000000, -0.0002937900000000 ] - [ 0.0011169100000000, 0.0004296000000000, 0.0011021900000000 ] - [ -0.0001691400000000, 0.0000864100000000, -0.0004240500000000 ] - [ -0.0000340500000000, -0.0000147100000000, 0.0000382400000000 ] - [ 0.0000000000000000, 0.0000113600000000, 0.0000731900000000 ] - [ 0.0000000000000000, 0.0000085400000000, 0.0000167500000000 ] - [ 0.0000340500000000, -0.0000147100000000, 0.0000382400000000 ] - [ 0.0000000000000000, 0.0000069400000000, 0.0000410700000000 ] - [ 0.0000000000000000, 0.0000418200000000, 0.0000447500000000 ] - [ 0.0001520800000000, -0.0000433400000000, -0.0001002500000000 ] - [ 0.0000000000000000, 0.0010780800000000, 0.0005483300000000 ] - [ 0.0000000000000000, 0.0000374700000000, 0.0000845100000000 ] - [ -0.0001520800000000, -0.0000433400000000, -0.0001002500000000 ] - [ -0.0029209700000000, 0.0026637400000000, 0.0040128000000000 ] - [ 0.0038376600000000, 0.0001558100000000, -0.0042504800000000 ] - [ 0.0000000000000000, 0.0000043500000000, 0.0000438500000000 ] - [ 0.0000000000000000, 0.0001139900000000, 0.0003205000000000 ] - [ 0.0000000000000000, -0.0000037600000000, 0.0000431000000000 ] - [ 0.0029209700000000, 0.0026637400000000, 0.0040128000000000 ] - [ -0.0038376600000000, 0.0001558100000000, -0.0042504800000000 ] - [ 0.0000163900000000, 0.0000019900000000, 0.0000745500000000 ] - [ 0.0000147400000000, -0.0000041300000000, 0.0000340700000000 ] - [ 0.0000000000000000, 0.0000114400000000, 0.0000474400000000 ] - [ 0.0000000000000000, -0.0000258300000000, 0.0000069600000000 ] - [ 0.0000000000000000, -0.0000109100000000, 0.0000470900000000 ] - [ -0.0000163900000000, 0.0000019900000000, 0.0000745500000000 ] - [ -0.0000147400000000, -0.0000041300000000, 0.0000340700000000 ] - [ -0.0000337100000000, 0.0000329800000000, 0.0001633900000000 ] - [ 0.0000000000000000, -0.0003999200000000, -0.0003548600000000 ] - [ 0.0000000000000000, -0.0000371300000000, 0.0000720900000000 ] - [ 0.0000337100000000, 0.0000329800000000, 0.0001633900000000 ] - [ 0.0000000000000000, -0.0002208000000000, 0.0000659600000000 ]- atom: 40 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0009392700000000, -0.0015484900000000 ] - [ 0.0000000000000000, -0.0000364600000000, 0.0000381500000000 ] - [ 0.0000000000000000, 0.0000600000000000, 0.0001161200000000 ] - [ 0.0000000000000000, 0.0001768700000000, -0.0002023300000000 ] - [ 0.0000145900000000, -0.0000047800000000, 0.0000755100000000 ] - [ 0.0000000000000000, 0.0000045400000000, 0.0000985300000000 ] - [ 0.0000000000000000, 0.0000570700000000, 0.0000669900000000 ] - [ -0.0199435000000000, -0.0331207300000000, 0.0001482400000000 ] - [ -0.0000145900000000, -0.0000047800000000, 0.0000755100000000 ] - [ 0.0000000000000000, -0.0000022700000000, 0.0000553200000000 ] - [ 0.0000000000000000, 0.0000024100000000, 0.0000584800000000 ] - [ 0.0199435000000000, -0.0331207300000000, 0.0001482400000000 ] - [ 0.0001220600000000, -0.0000868500000000, 0.0000019100000000 ] - [ 0.0000000000000000, -0.0000071800000000, -0.0013884500000000 ] - [ -0.0001220600000000, -0.0000868500000000, 0.0000019100000000 ] - [ 0.0000000000000000, -0.0000517200000000, 0.0000207200000000 ] - [ 0.0000000000000000, 0.0000007300000000, 0.0000501100000000 ] - [ 0.0000000000000000, 0.0000059700000000, 0.0001035200000000 ] - [ 0.0000000000000000, 0.0000145900000000, -0.0000051300000000 ] - [ 0.0000000000000000, -0.0000107400000000, 0.0000778800000000 ] - [ -0.0000932900000000, -0.0006950600000000, 0.0014795000000000 ] - [ 0.0000000000000000, -0.0004290200000000, -0.0011841700000000 ] - [ 0.0000000000000000, -0.0002303700000000, 0.0003021300000000 ] - [ 0.0000412500000000, -0.0000016900000000, 0.0000930200000000 ] - [ 0.0000932900000000, -0.0006950600000000, 0.0014795000000000 ] - [ 0.0000000000000000, 0.0021394200000000, -0.0038163500000000 ] - [ 0.0000000000000000, -0.0036997700000000, 0.0069931300000000 ] - [ -0.0000412500000000, -0.0000016900000000, 0.0000930200000000 ] - [ 0.0000168300000000, -0.0000242700000000, 0.0001286800000000 ] - [ 0.0000000000000000, 0.0000057900000000, 0.0000623300000000 ] - [ -0.0000168300000000, -0.0000242700000000, 0.0001286800000000 ] - [ 0.0000000000000000, 0.0001318300000000, -0.0000660700000000 ] - [ 0.0000000000000000, -0.0001560200000000, -0.0000458900000000 ] - [ 0.0000152600000000, -0.0000186000000000, -0.0000517500000000 ] - [ 0.0000000000000000, 0.0000007800000000, -0.0000466700000000 ] - [ 0.0000000000000000, -0.0000240800000000, 0.0000689500000000 ] - [ -0.0000152600000000, -0.0000186000000000, -0.0000517500000000 ] - [ -0.0000138800000000, 0.0000004400000000, -0.0000659600000000 ] - [ 0.0000112700000000, -0.0000005700000000, -0.0000350900000000 ] - [ 0.0000000000000000, 0.0900547200000000, -0.0031431100000000 ] - [ 0.0000000000000000, 0.0000050500000000, -0.0000369800000000 ] - [ 0.0000000000000000, -0.0172225800000000, 0.0016476000000000 ] - [ 0.0000138800000000, 0.0000004400000000, -0.0000659600000000 ] - [ -0.0000112700000000, -0.0000005700000000, -0.0000350900000000 ] - [ 0.0011118000000000, -0.0004248700000000, -0.0010836900000000 ] - [ -0.0001657500000000, -0.0000854800000000, 0.0004254300000000 ] - [ 0.0000000000000000, 0.0034253100000000, 0.0004760500000000 ] - [ 0.0000000000000000, 0.0000325400000000, -0.0001960500000000 ] - [ 0.0000000000000000, 0.0000340700000000, 0.0002712400000000 ] - [ -0.0011118000000000, -0.0004248700000000, -0.0010836900000000 ] - [ 0.0001657500000000, -0.0000854800000000, 0.0004254300000000 ] - [ 0.0000356500000000, 0.0000144700000000, -0.0000414100000000 ] - [ 0.0000000000000000, -0.0000063000000000, -0.0000536000000000 ] - [ 0.0000000000000000, -0.0000130300000000, 0.0000103700000000 ] - [ -0.0000356500000000, 0.0000144700000000, -0.0000414100000000 ] - [ 0.0000000000000000, -0.0000054300000000, -0.0000377300000000 ] - [ 0.0000000000000000, -0.0000386200000000, -0.0000719400000000 ] - [ -0.0001480300000000, 0.0000427500000000, 0.0000839700000000 ] - [ 0.0000000000000000, -0.0010959500000000, -0.0005329400000000 ] - [ 0.0000000000000000, -0.0000337700000000, -0.0000558300000000 ] - [ 0.0001480300000000, 0.0000427500000000, 0.0000839700000000 ] - [ 0.0029371400000000, -0.0026801900000000, -0.0040916500000000 ] - [ -0.0038541300000000, -0.0001791000000000, 0.0042964200000000 ] - [ 0.0000000000000000, -0.0000062600000000, -0.0000463800000000 ] - [ 0.0000000000000000, -0.0001267800000000, -0.0003139900000000 ] - [ 0.0000000000000000, 0.0000052600000000, -0.0000460700000000 ] - [ -0.0029371400000000, -0.0026801900000000, -0.0040916500000000 ] - [ 0.0038541300000000, -0.0001791000000000, 0.0042964200000000 ] - [ -0.0000113500000000, -0.0000021900000000, -0.0000552200000000 ] - [ -0.0000131200000000, 0.0000038900000000, -0.0000304600000000 ] - [ 0.0000000000000000, -0.0000166000000000, -0.0000663600000000 ] - [ 0.0000000000000000, 0.0000219900000000, -0.0000346400000000 ] - [ 0.0000000000000000, 0.0000157000000000, -0.0000655700000000 ] - [ 0.0000113500000000, -0.0000021900000000, -0.0000552200000000 ] - [ 0.0000131200000000, 0.0000038900000000, -0.0000304600000000 ] - [ 0.0000359900000000, -0.0000334900000000, -0.0001682500000000 ] - [ 0.0000000000000000, 0.0004143300000000, 0.0003755900000000 ] - [ 0.0000000000000000, 0.0000330600000000, -0.0000441200000000 ] - [ -0.0000359900000000, -0.0000334900000000, -0.0001682500000000 ] - [ 0.0000000000000000, 0.0002242800000000, -0.0000627600000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0008926800000000, 0.0035158900000000 ] - [ 0.0000000000000000, -0.0001113300000000, -0.0015221500000000 ] - [ 0.0000000000000000, 0.0004615700000000, -0.0008932100000000 ] - [ 0.0000000000000000, -0.0027178400000000, 0.0026787400000000 ] - [ -0.0002710200000000, -0.0000168300000000, -0.0007569000000000 ] - [ 0.0000000000000000, 0.0000248500000000, -0.0006640100000000 ] - [ 0.0000000000000000, -0.0003115700000000, -0.0005650400000000 ] - [ -0.0034204300000000, -0.0027749900000000, 0.0073297000000000 ] - [ 0.0002710200000000, -0.0000168300000000, -0.0007569000000000 ] - [ 0.0000000000000000, 0.0000302100000000, -0.0005357600000000 ] - [ 0.0000000000000000, -0.0000306100000000, -0.0005316100000000 ] - [ 0.0034204300000000, -0.0027749900000000, 0.0073297000000000 ] - [ -0.0005062400000000, -0.0003679600000000, 0.0000303900000000 ] - [ 0.0000000000000000, 0.0013409900000000, 0.0008348300000000 ] - [ 0.0005062400000000, -0.0003679600000000, 0.0000303900000000 ] - [ 0.0000000000000000, 0.0003027100000000, -0.0006401600000000 ] - [ 0.0000000000000000, -0.0000011500000000, -0.0007007900000000 ] - [ 0.0000000000000000, -0.0000053000000000, -0.0006356100000000 ] - [ 0.0000000000000000, -0.0001413900000000, -0.0007121400000000 ] - [ 0.0000000000000000, -0.0002571400000000, -0.0008294400000000 ] - [ 0.0007679400000000, 0.0007177000000000, -0.0000440400000000 ] - [ 0.0000000000000000, -0.0030620000000000, -0.0022206500000000 ] - [ 0.0000000000000000, -0.0003940100000000, -0.0014955500000000 ] - [ -0.0002173100000000, 0.0000003000000000, -0.0007704100000000 ] - [ -0.0007679400000000, 0.0007177000000000, -0.0000440400000000 ] - [ 0.0000000000000000, 0.0014776500000000, 0.0022589400000000 ] - [ 0.0000000000000000, -0.0032590000000000, 0.0422015500000000 ] - [ 0.0002173100000000, 0.0000003000000000, -0.0007704100000000 ] - [ 0.0000246800000000, 0.0000449700000000, -0.0005213800000000 ] - [ 0.0000000000000000, 0.0002578400000000, -0.0007728500000000 ] - [ -0.0000246800000000, 0.0000449700000000, -0.0005213800000000 ] - [ 0.0000000000000000, 0.0002441100000000, -0.0006138500000000 ] - [ 0.0000000000000000, 0.0006213600000000, 0.0012831500000000 ] - [ -0.0001374400000000, -0.0000550100000000, 0.0004535000000000 ] - [ 0.0000000000000000, -0.0000862000000000, 0.0005712900000000 ] - [ 0.0000000000000000, 0.0002428800000000, 0.0002042600000000 ] - [ 0.0001374400000000, -0.0000550100000000, 0.0004535000000000 ] - [ 0.0001127200000000, 0.0000033600000000, 0.0004580000000000 ] - [ -0.0001257900000000, -0.0000030300000000, 0.0004832200000000 ] - [ 0.0000000000000000, 0.0031349800000000, -0.0730929600000000 ] - [ 0.0000000000000000, -0.0000397200000000, 0.0003829600000000 ] - [ 0.0000000000000000, 0.0016044900000000, -0.0048535600000000 ] - [ -0.0001127200000000, 0.0000033600000000, 0.0004580000000000 ] - [ 0.0001257900000000, -0.0000030300000000, 0.0004832200000000 ] - [ -0.0039965400000000, 0.0037659000000000, 0.0025295600000000 ] - [ -0.0004279400000000, -0.0002486600000000, -0.0000785700000000 ] - [ 0.0000000000000000, -0.0008654500000000, -0.0022555200000000 ] - [ 0.0000000000000000, -0.0001882400000000, 0.0001643000000000 ] - [ 0.0000000000000000, 0.0003807000000000, -0.0022473400000000 ] - [ 0.0039965400000000, 0.0037659000000000, 0.0025295600000000 ] - [ 0.0004279400000000, -0.0002486600000000, -0.0000785700000000 ] - [ -0.0001653400000000, 0.0000907900000000, 0.0004030000000000 ] - [ 0.0000000000000000, 0.0000855100000000, 0.0005125700000000 ] - [ 0.0000000000000000, -0.0002105700000000, 0.0002947400000000 ] - [ 0.0001653400000000, 0.0000907900000000, 0.0004030000000000 ] - [ 0.0000000000000000, 0.0000403000000000, 0.0003907700000000 ] - [ 0.0000000000000000, -0.0001512900000000, 0.0005486300000000 ] - [ -0.0003505200000000, -0.0000930800000000, 0.0005965500000000 ] - [ 0.0000000000000000, -0.0006762400000000, 0.0021216400000000 ] - [ 0.0000000000000000, 0.0001092700000000, 0.0004574100000000 ] - [ 0.0003505200000000, -0.0000930800000000, 0.0005965500000000 ] - [ -0.0027447600000000, 0.0026569500000000, 0.0010295500000000 ] - [ -0.0061801100000000, -0.0030897100000000, 0.0051755600000000 ] - [ 0.0000000000000000, 0.0000441900000000, 0.0004011900000000 ] - [ 0.0000000000000000, -0.0003194600000000, -0.0003325800000000 ] - [ 0.0000000000000000, -0.0000438000000000, 0.0003941100000000 ] - [ 0.0027447600000000, 0.0026569500000000, 0.0010295500000000 ] - [ 0.0061801100000000, -0.0030897100000000, 0.0051755600000000 ] - [ 0.0000971600000000, 0.0000020400000000, 0.0005212600000000 ] - [ 0.0000332500000000, -0.0000162300000000, 0.0004134500000000 ] - [ 0.0000000000000000, 0.0000952500000000, 0.0005014600000000 ] - [ 0.0000000000000000, 0.0001285700000000, 0.0004315000000000 ] - [ 0.0000000000000000, -0.0000958400000000, 0.0005042900000000 ] - [ -0.0000971600000000, 0.0000020400000000, 0.0005212600000000 ] - [ -0.0000332500000000, -0.0000162300000000, 0.0004134500000000 ] - [ -0.0000388400000000, 0.0000277400000000, 0.0004032600000000 ] - [ 0.0000000000000000, 0.0002005600000000, 0.0000405500000000 ] - [ 0.0000000000000000, -0.0001086600000000, 0.0004556900000000 ] - [ 0.0000388400000000, 0.0000277400000000, 0.0004032600000000 ] - [ 0.0000000000000000, 0.0000676800000000, -0.0003470800000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0008971000000000, -0.0035556800000000 ] - [ 0.0000000000000000, 0.0001075000000000, 0.0015606400000000 ] - [ 0.0000000000000000, -0.0004568400000000, 0.0008450100000000 ] - [ 0.0000000000000000, 0.0026654500000000, -0.0026713800000000 ] - [ 0.0002403300000000, 0.0000165600000000, 0.0007465500000000 ] - [ 0.0000000000000000, -0.0000246500000000, 0.0007088700000000 ] - [ 0.0000000000000000, 0.0003411100000000, 0.0005748500000000 ] - [ 0.0033726600000000, 0.0026347600000000, -0.0073226400000000 ] - [ -0.0002403300000000, 0.0000165600000000, 0.0007465500000000 ] - [ 0.0000000000000000, -0.0000303000000000, 0.0005349700000000 ] - [ 0.0000000000000000, 0.0000305000000000, 0.0005308100000000 ] - [ -0.0033726600000000, 0.0026347600000000, -0.0073226400000000 ] - [ 0.0005032100000000, 0.0003650800000000, -0.0000272000000000 ] - [ 0.0000000000000000, -0.0013060500000000, -0.0008362800000000 ] - [ -0.0005032100000000, 0.0003650800000000, -0.0000272000000000 ] - [ 0.0000000000000000, -0.0003325000000000, 0.0006496700000000 ] - [ 0.0000000000000000, 0.0000010200000000, 0.0006538500000000 ] - [ 0.0000000000000000, 0.0000051500000000, 0.0006805500000000 ] - [ 0.0000000000000000, 0.0001420700000000, 0.0006650400000000 ] - [ 0.0000000000000000, 0.0002267500000000, 0.0008190500000000 ] - [ -0.0008038900000000, -0.0007203000000000, 0.0000282000000000 ] - [ 0.0000000000000000, 0.0030810800000000, 0.0022629400000000 ] - [ 0.0000000000000000, 0.0004251800000000, 0.0015058100000000 ] - [ 0.0002471600000000, -0.0000003600000000, 0.0007786000000000 ] - [ 0.0008038900000000, -0.0007203000000000, 0.0000282000000000 ] - [ 0.0000000000000000, -0.0014836900000000, -0.0022815300000000 ] - [ 0.0000000000000000, 0.0032304400000000, -0.0444638100000000 ] - [ -0.0002471600000000, -0.0000003600000000, 0.0007786000000000 ] - [ -0.0000250000000000, -0.0000451700000000, 0.0005203500000000 ] - [ 0.0000000000000000, -0.0002273500000000, 0.0007628100000000 ] - [ 0.0000250000000000, -0.0000451700000000, 0.0005203500000000 ] - [ 0.0000000000000000, -0.0002741200000000, 0.0006214900000000 ] - [ 0.0000000000000000, -0.0006158200000000, -0.0013023300000000 ] - [ 0.0001411800000000, 0.0000542100000000, -0.0004742400000000 ] - [ 0.0000000000000000, 0.0000818400000000, -0.0005496400000000 ] - [ 0.0000000000000000, -0.0002403100000000, -0.0001775800000000 ] - [ -0.0001411800000000, 0.0000542100000000, -0.0004742400000000 ] - [ -0.0001150200000000, -0.0000034200000000, -0.0004860200000000 ] - [ 0.0001231100000000, 0.0000030000000000, -0.0004542400000000 ] - [ 0.0000000000000000, -0.0028758900000000, 0.0754101700000000 ] - [ 0.0000000000000000, 0.0000436200000000, -0.0003744900000000 ] - [ 0.0000000000000000, -0.0016871600000000, 0.0048616800000000 ] - [ 0.0001150200000000, -0.0000034200000000, -0.0004860200000000 ] - [ -0.0001231100000000, 0.0000030000000000, -0.0004542400000000 ] - [ 0.0039571200000000, -0.0037204500000000, -0.0024807100000000 ] - [ 0.0004158600000000, 0.0002426000000000, 0.0000893400000000 ] - [ 0.0000000000000000, 0.0008782800000000, 0.0022335400000000 ] - [ 0.0000000000000000, 0.0001845000000000, -0.0001968000000000 ] - [ 0.0000000000000000, -0.0003740000000000, 0.0022197400000000 ] - [ -0.0039571200000000, -0.0037204500000000, -0.0024807100000000 ] - [ -0.0004158600000000, 0.0002426000000000, 0.0000893400000000 ] - [ 0.0001607400000000, -0.0000901900000000, -0.0004106500000000 ] - [ 0.0000000000000000, -0.0000814500000000, -0.0004911800000000 ] - [ 0.0000000000000000, 0.0002074100000000, -0.0002674000000000 ] - [ -0.0001607400000000, -0.0000901900000000, -0.0004106500000000 ] - [ 0.0000000000000000, -0.0000443100000000, -0.0003825000000000 ] - [ 0.0000000000000000, 0.0001537300000000, -0.0005766500000000 ] - [ 0.0003561300000000, 0.0000933500000000, -0.0006172400000000 ] - [ 0.0000000000000000, 0.0006781200000000, -0.0021083800000000 ] - [ 0.0000000000000000, -0.0001067500000000, -0.0004277600000000 ] - [ -0.0003561300000000, 0.0000933500000000, -0.0006172400000000 ] - [ 0.0027651500000000, -0.0026813100000000, -0.0010755700000000 ] - [ 0.0062352700000000, 0.0031366000000000, -0.0051975300000000 ] - [ 0.0000000000000000, -0.0000401500000000, -0.0004085600000000 ] - [ 0.0000000000000000, 0.0003213100000000, 0.0003484400000000 ] - [ 0.0000000000000000, 0.0000395600000000, -0.0004020100000000 ] - [ -0.0027651500000000, -0.0026813100000000, -0.0010755700000000 ] - [ -0.0062352700000000, 0.0031366000000000, -0.0051975300000000 ] - [ -0.0000927500000000, -0.0000021600000000, -0.0004999300000000 ] - [ -0.0000373200000000, 0.0000161600000000, -0.0004050800000000 ] - [ 0.0000000000000000, -0.0000994100000000, -0.0005219900000000 ] - [ 0.0000000000000000, -0.0001310400000000, -0.0004599300000000 ] - [ 0.0000000000000000, 0.0000998500000000, -0.0005244200000000 ] - [ 0.0000927500000000, -0.0000021600000000, -0.0004999300000000 ] - [ 0.0000373200000000, 0.0000161600000000, -0.0004050800000000 ] - [ 0.0000348100000000, -0.0000278400000000, -0.0004109100000000 ] - [ 0.0000000000000000, -0.0001969300000000, -0.0000147400000000 ] - [ 0.0000000000000000, 0.0001060800000000, -0.0004267500000000 ] - [ -0.0000348100000000, -0.0000278400000000, -0.0004109100000000 ] - [ 0.0000000000000000, -0.0000669700000000, 0.0003697600000000 ]