# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d438e4fa-5877-4646-8086-af9cb41c0149/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 GeSe2 / I-42d (122) / materials id 10074](https://mdr.nims.go.jp/datasets/58cd99e2-e99e-488d-a855-2b0a8dd5c3f8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.887983365000000, 2.887983365000000, 4.804033215000000 ] # a - [ 2.887983365000000, -2.887983365000000, 4.804033215000000 ] # b - [ 2.887983365000000, 2.887983365000000, -4.804033215000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Se # 3 coordinates: [ 0.875000000000000, 0.873165180000000, 0.498165180000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.623165180000000, 0.125000000000000, 0.998165180000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.126834820000000, 0.625000000000000, 0.001834820000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.375000000000000, 0.376834820000000, 0.501834820000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.173131191148672, 0.104079213782039 ] # a* - [ 0.173131191148672, 0.000000000000000, 0.104079213782039 ] # b* - [ 0.173131191148672, 0.173131191148672, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.775966730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.775966730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.608066429999999 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.248165180000000, 0.250000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.750000000000000, 0.248165180000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.250000000000000, 0.751834820000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.751834820000000, 0.750000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.748165180000000, 0.750000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.250000000000000, 0.748165180000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 11 coordinates: [ 0.750000000000000, 0.251834820000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.251834820000000, 0.250000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 8supercell: lattice: - [ 11.551933460000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.551933460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.216132859999998 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Se # 33 coordinates: [ 0.124082590000000, 0.125000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.624082590000000, 0.125000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.124082590000000, 0.625000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.624082590000000, 0.625000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.124082590000000, 0.125000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.624082590000000, 0.125000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.124082590000000, 0.625000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.624082590000000, 0.625000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.375000000000000, 0.124082590000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.875000000000000, 0.124082590000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.375000000000000, 0.624082590000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.875000000000000, 0.624082590000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.375000000000000, 0.124082590000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.875000000000000, 0.124082590000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.375000000000000, 0.624082590000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.875000000000000, 0.624082590000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.125000000000000, 0.375917410000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.625000000000000, 0.375917410000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.125000000000000, 0.875917410000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.625000000000000, 0.875917410000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.125000000000000, 0.375917410000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.625000000000000, 0.375917410000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.125000000000000, 0.875917410000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.625000000000000, 0.875917410000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.375917410000000, 0.375000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.875917410000000, 0.375000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.375917410000000, 0.875000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.875917410000000, 0.875000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.375917410000000, 0.375000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.875917410000000, 0.375000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.375917410000000, 0.875000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.875917410000000, 0.875000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.374082590000000, 0.375000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.874082590000000, 0.375000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.374082590000000, 0.875000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.874082590000000, 0.875000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.374082590000000, 0.375000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 70 coordinates: [ 0.874082590000000, 0.375000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 71 coordinates: [ 0.374082590000000, 0.875000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 72 coordinates: [ 0.874082590000000, 0.875000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 73 coordinates: [ 0.125000000000000, 0.374082590000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.625000000000000, 0.374082590000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.125000000000000, 0.874082590000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.625000000000000, 0.874082590000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.125000000000000, 0.374082590000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 78 coordinates: [ 0.625000000000000, 0.374082590000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 79 coordinates: [ 0.125000000000000, 0.874082590000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 80 coordinates: [ 0.625000000000000, 0.874082590000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 81 coordinates: [ 0.375000000000000, 0.125917410000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.875000000000000, 0.125917410000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.375000000000000, 0.625917410000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.875000000000000, 0.625917410000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.375000000000000, 0.125917410000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.875000000000000, 0.125917410000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.375000000000000, 0.625917410000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.875000000000000, 0.625917410000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.125917410000000, 0.125000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.625917410000000, 0.125000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.125917410000000, 0.625000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.625917410000000, 0.625000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.125917410000000, 0.125000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 94 coordinates: [ 0.625917410000000, 0.125000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 95 coordinates: [ 0.125917410000000, 0.625000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 96 coordinates: [ 0.625917410000000, 0.625000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57born_effective_charge:- # 1 (Ge) - [ 2.773584030000000, 1.201235170000000, -0.000000000000000 ] - [ -1.201235180000000, 2.773584030000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.905498370000000 ]- # 2 (Ge) - [ 2.773584030000000, -1.201235170000000, -0.000000000000000 ] - [ 1.201235180000000, 2.773584030000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.905498370000000 ]- # 3 (Se) - [ -0.817346280000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.956237750000000, 0.502515150000000 ] - [ -0.000000000000000, 0.540560250000000, -1.452749180000000 ]- # 4 (Se) - [ -1.956237750000000, -0.000000000000000, 0.502515150000000 ] - [ -0.000000000000000, -0.817346280000000, 0.000000000000000 ] - [ 0.540560250000000, 0.000000000000000, -1.452749180000000 ]- # 5 (Se) - [ -1.956237750000000, -0.000000000000000, -0.502515150000000 ] - [ 0.000000000000000, -0.817346280000000, 0.000000000000000 ] - [ -0.540560250000000, -0.000000000000000, -1.452749180000000 ]- # 6 (Se) - [ -0.817346280000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.956237750000000, -0.502515150000000 ] - [ 0.000000000000000, -0.540560250000000, -1.452749180000000 ]dielectric_constant: - [ 8.315037329999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.315037329999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.078939399999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1377888800000000, 0.0000004500000000, -0.0000351600000000 ] - [ 0.0029207900000000, 0.0017228000000000, -0.0000014000000000 ] - [ 0.0001347100000000, -0.0017221600000000, 0.0000040200000000 ] - [ 0.0005767300000000, 0.0000002300000000, 0.0000012700000000 ] - [ -0.0002951600000000, -0.0000000100000000, -0.0000001000000000 ] - [ 0.0002195900000000, 0.0000527800000000, -0.0000007200000000 ] - [ -0.0003228800000000, -0.0000523100000000, -0.0000005800000000 ] - [ 0.0000663900000000, -0.0000007400000000, -0.0000007800000000 ] - [ 0.0092819100000000, -0.0053486100000000, 0.0065852100000000 ] - [ 0.0092431900000000, -0.0053979000000000, -0.0065521400000000 ] - [ 0.0009721400000000, 0.0003836700000000, -0.0009510800000000 ] - [ 0.0009688700000000, 0.0003888900000000, 0.0009567900000000 ] - [ 0.0004123700000000, 0.0003976000000000, 0.0000943800000000 ] - [ 0.0004128700000000, 0.0003981200000000, -0.0000964300000000 ] - [ 0.0000784200000000, -0.0001959700000000, -0.0004079400000000 ] - [ 0.0000774900000000, -0.0001961800000000, 0.0004051700000000 ] - [ 0.0015025200000000, -0.0001809700000000, 0.0009348300000000 ] - [ 0.0002157000000000, 0.0001844300000000, -0.0014643600000000 ] - [ 0.0002215800000000, 0.0001771900000000, 0.0014538900000000 ] - [ 0.0014979500000000, -0.0001804800000000, -0.0009323100000000 ] - [ 0.0015009300000000, 0.0013387500000000, -0.0013664900000000 ] - [ 0.0002158100000000, -0.0013397900000000, -0.0006269300000000 ] - [ 0.0002211400000000, -0.0013338500000000, 0.0006234000000000 ] - [ 0.0015002300000000, 0.0013356900000000, 0.0013671200000000 ] - [ -0.0115756100000000, -0.0053828900000000, -0.0038015800000000 ] - [ 0.0005320900000000, 0.0003843500000000, 0.0004923600000000 ] - [ -0.0115463400000000, -0.0053638800000000, 0.0037899000000000 ] - [ 0.0005359200000000, 0.0003867700000000, -0.0004934200000000 ] - [ -0.0007814900000000, 0.0003979000000000, 0.0000801500000000 ] - [ 0.0003567000000000, -0.0001950200000000, -0.0001724000000000 ] - [ -0.0007797100000000, 0.0003979000000000, -0.0000838600000000 ] - [ 0.0003582800000000, -0.0001966900000000, 0.0001687500000000 ] - [ -0.0030233200000000, 0.0007724200000000, -0.0016295800000000 ] - [ -0.0011818100000000, -0.0000143500000000, 0.0007855300000000 ] - [ -0.0014847100000000, -0.0009190900000000, -0.0005561700000000 ] - [ -0.0009765100000000, -0.0000918300000000, 0.0000998400000000 ] - [ -0.0010728800000000, -0.0003667600000000, 0.0001112300000000 ] - [ -0.0004864700000000, -0.0000164200000000, 0.0004754100000000 ] - [ -0.0010955800000000, 0.0004589900000000, 0.0004168000000000 ] - [ -0.0007998100000000, -0.0000248100000000, -0.0002686200000000 ] - [ -0.0026016500000000, 0.0001015300000000, 0.0003443600000000 ] - [ 0.0252203700000000, 0.0278890400000000, -0.0170292700000000 ] - [ -0.0002031800000000, -0.0006478300000000, 0.0004490400000000 ] - [ -0.0004028900000000, -0.0007401100000000, -0.0006381300000000 ] - [ -0.0000196900000000, -0.0007689900000000, 0.0000457800000000 ] - [ 0.0000393100000000, -0.0008297000000000, -0.0000401800000000 ] - [ -0.0000355400000000, -0.0006562900000000, 0.0000286700000000 ] - [ 0.0000685400000000, -0.0006867300000000, -0.0000841300000000 ] - [ 0.0257157800000000, 0.0300436600000000, 0.0176700500000000 ] - [ -0.0026026300000000, 0.0015076000000000, -0.0003538100000000 ] - [ -0.0004084900000000, 0.0006675000000000, 0.0006260700000000 ] - [ -0.0002032000000000, 0.0007552700000000, -0.0004568400000000 ] - [ 0.0000379600000000, 0.0005731100000000, 0.0000352600000000 ] - [ -0.0000197000000000, 0.0006343100000000, -0.0000475500000000 ] - [ 0.0000705200000000, 0.0007169600000000, 0.0000837500000000 ] - [ -0.0000343000000000, 0.0007461500000000, -0.0000304500000000 ] - [ 0.0002413400000000, -0.0000132200000000, -0.0007541600000000 ] - [ -0.0016067600000000, 0.0007714300000000, 0.0016255500000000 ] - [ 0.0004262700000000, -0.0000891000000000, -0.0000960200000000 ] - [ -0.0000789700000000, -0.0009191000000000, 0.0005625200000000 ] - [ 0.0009163600000000, -0.0000159700000000, -0.0004702200000000 ] - [ 0.0003285600000000, -0.0003649300000000, -0.0001064500000000 ] - [ 0.0005965000000000, -0.0000257900000000, 0.0002723600000000 ] - [ 0.0003058000000000, 0.0004545900000000, -0.0004133500000000 ] - [ -0.0006185700000000, -0.0004425300000000, -0.0002858600000000 ] - [ 0.0439775700000000, -0.0242177500000000, 0.0196805400000000 ] - [ -0.0008025400000000, -0.0000693500000000, -0.0000861100000000 ] - [ 0.0006989500000000, 0.0016939200000000, -0.0002278500000000 ] - [ -0.0008028800000000, 0.0000536800000000, -0.0000407700000000 ] - [ -0.0004959400000000, -0.0000152100000000, 0.0000004000000000 ] - [ -0.0007813400000000, -0.0000204500000000, 0.0000365200000000 ] - [ -0.0004816500000000, 0.0000074200000000, 0.0000387500000000 ] - [ 0.0003826400000000, -0.0007528700000000, -0.0002511000000000 ] - [ -0.0002843300000000, -0.0007956500000000, -0.0000938100000000 ] - [ 0.0002389400000000, -0.0004239900000000, -0.0005377100000000 ] - [ -0.0001283500000000, -0.0006797300000000, 0.0002381500000000 ] - [ 0.0007074200000000, 0.0011651000000000, -0.0012336500000000 ] - [ -0.0004581500000000, -0.0010687500000000, 0.0006456800000000 ] - [ -0.0003728300000000, 0.0011740600000000, 0.0029675400000000 ] - [ 0.0000511100000000, -0.0006950600000000, -0.0000362800000000 ] - [ -0.0002849700000000, 0.0006048200000000, 0.0000916700000000 ] - [ 0.0003842200000000, 0.0006449300000000, 0.0002494000000000 ] - [ -0.0001302300000000, 0.0007215300000000, -0.0002419600000000 ] - [ 0.0002418100000000, 0.0009787100000000, 0.0005367800000000 ] - [ -0.0004558800000000, 0.0003325800000000, -0.0006523500000000 ] - [ 0.0007151400000000, 0.0025787800000000, 0.0012395900000000 ] - [ 0.0000496400000000, 0.0007057600000000, 0.0000324000000000 ] - [ -0.0003717900000000, 0.0025782400000000, -0.0029725900000000 ] - [ 0.0459363100000000, -0.0250132600000000, -0.0203206200000000 ] - [ 0.0007893000000000, -0.0004413400000000, 0.0002929800000000 ] - [ 0.0020973600000000, 0.0016839300000000, 0.0002307000000000 ] - [ 0.0006002500000000, -0.0000716600000000, 0.0000892400000000 ] - [ 0.0009010600000000, -0.0000146000000000, 0.0000047700000000 ] - [ 0.0005981600000000, 0.0000536800000000, 0.0000455000000000 ] - [ 0.0009179500000000, 0.0000043500000000, -0.0000362700000000 ] - [ 0.0006181200000000, -0.0000208900000000, -0.0000305000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1037031400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010574100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010587600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021867300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006118400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007870600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007871600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005981500000000 ] - [ 0.0065852100000000, -0.0037751200000000, 0.0060748400000000 ] - [ -0.0065852100000000, 0.0037751200000000, 0.0060748400000000 ] - [ -0.0009515400000000, 0.0004904400000000, -0.0005925400000000 ] - [ 0.0009515400000000, -0.0004904400000000, -0.0005925400000000 ] - [ 0.0000949400000000, 0.0000806400000000, 0.0007294900000000 ] - [ -0.0000949400000000, -0.0000806400000000, 0.0007294900000000 ] - [ -0.0004063900000000, -0.0001701900000000, 0.0006497800000000 ] - [ 0.0004063900000000, 0.0001701900000000, 0.0006497800000000 ] - [ 0.0013689800000000, -0.0014632600000000, 0.0006055600000000 ] - [ 0.0006217500000000, -0.0009295800000000, 0.0005980500000000 ] - [ -0.0006217500000000, 0.0009295800000000, 0.0005980500000000 ] - [ -0.0013689800000000, 0.0014632600000000, 0.0006055600000000 ] - [ -0.0009362100000000, -0.0006285800000000, 0.0006067000000000 ] - [ 0.0014557500000000, 0.0013626500000000, 0.0005995400000000 ] - [ -0.0014557500000000, -0.0013626500000000, 0.0005995400000000 ] - [ 0.0009362100000000, 0.0006285800000000, 0.0006067000000000 ] - [ 0.0038172600000000, 0.0065517800000000, 0.0060561300000000 ] - [ -0.0004952500000000, -0.0009557100000000, -0.0005954300000000 ] - [ -0.0038172600000000, -0.0065517800000000, 0.0060561300000000 ] - [ 0.0004952500000000, 0.0009557100000000, -0.0005954300000000 ] - [ -0.0000814800000000, 0.0000955700000000, 0.0007296100000000 ] - [ 0.0001701100000000, -0.0004065800000000, 0.0006482400000000 ] - [ 0.0000814800000000, -0.0000955700000000, 0.0007296100000000 ] - [ -0.0001701100000000, 0.0004065800000000, 0.0006482400000000 ] - [ -0.0015495300000000, 0.0012869400000000, -0.0001702000000000 ] - [ -0.0005271300000000, 0.0004735800000000, -0.0011202500000000 ] - [ -0.0004211400000000, -0.0003273700000000, 0.0003327000000000 ] - [ -0.0006786900000000, -0.0003915800000000, 0.0002226100000000 ] - [ -0.0005209800000000, 0.0000865000000000, -0.0001525100000000 ] - [ -0.0011083000000000, 0.0001548000000000, -0.0006562200000000 ] - [ -0.0002654100000000, 0.0003855300000000, -0.0004316500000000 ] - [ -0.0008988600000000, 0.0000248200000000, -0.0002309200000000 ] - [ -0.0015333100000000, 0.0001412800000000, 0.0002635600000000 ] - [ -0.0187518400000000, -0.0247927700000000, 0.0208464400000000 ] - [ 0.0001411300000000, -0.0004163300000000, 0.0007403400000000 ] - [ -0.0010646000000000, -0.0006041900000000, 0.0000936800000000 ] - [ 0.0000480000000000, -0.0006650700000000, -0.0003693000000000 ] - [ 0.0001725800000000, -0.0007241100000000, -0.0003310500000000 ] - [ 0.0001457900000000, -0.0006423000000000, -0.0002952700000000 ] - [ 0.0001113200000000, -0.0007958200000000, -0.0004153000000000 ] - [ 0.0187518400000000, 0.0247927700000000, 0.0208464400000000 ] - [ 0.0015333100000000, -0.0001412800000000, 0.0002635600000000 ] - [ 0.0010646000000000, 0.0006041900000000, 0.0000936800000000 ] - [ -0.0001411300000000, 0.0004163300000000, 0.0007403400000000 ] - [ -0.0001725800000000, 0.0007241100000000, -0.0003310500000000 ] - [ -0.0000480000000000, 0.0006650700000000, -0.0003693000000000 ] - [ -0.0001113200000000, 0.0007958200000000, -0.0004153000000000 ] - [ -0.0001457900000000, 0.0006423000000000, -0.0002952700000000 ] - [ 0.0005271300000000, -0.0004735800000000, -0.0011202500000000 ] - [ 0.0015495300000000, -0.0012869400000000, -0.0001702000000000 ] - [ 0.0006786900000000, 0.0003915800000000, 0.0002226100000000 ] - [ 0.0004211400000000, 0.0003273700000000, 0.0003327000000000 ] - [ 0.0011083000000000, -0.0001548000000000, -0.0006562200000000 ] - [ 0.0005209800000000, -0.0000865000000000, -0.0001525100000000 ] - [ 0.0008988600000000, -0.0000248200000000, -0.0002309200000000 ] - [ 0.0002654100000000, -0.0003855300000000, -0.0004316500000000 ] - [ -0.0008034900000000, -0.0010679000000000, 0.0001032800000000 ] - [ 0.0229354400000000, -0.0182608600000000, 0.0207131400000000 ] - [ -0.0009883200000000, 0.0001443400000000, 0.0007415600000000 ] - [ -0.0015459700000000, -0.0015282900000000, 0.0002755700000000 ] - [ -0.0006056700000000, 0.0001122100000000, -0.0004140400000000 ] - [ -0.0006781600000000, 0.0001758100000000, -0.0003293200000000 ] - [ -0.0007611300000000, 0.0001491200000000, -0.0002933800000000 ] - [ -0.0007352000000000, 0.0000485800000000, -0.0003683700000000 ] - [ 0.0000847900000000, -0.0008771200000000, -0.0001568800000000 ] - [ 0.0003858700000000, -0.0011384700000000, -0.0004325800000000 ] - [ 0.0001522200000000, -0.0002940500000000, -0.0006564600000000 ] - [ 0.0000246900000000, -0.0005015400000000, -0.0002355500000000 ] - [ 0.0012849400000000, 0.0001431700000000, -0.0001728900000000 ] - [ -0.0003306600000000, -0.0009835900000000, 0.0003275100000000 ] - [ 0.0004751900000000, -0.0008914500000000, -0.0011481900000000 ] - [ -0.0003924500000000, -0.0007227300000000, 0.0002208900000000 ] - [ -0.0003858700000000, 0.0011384700000000, -0.0004325800000000 ] - [ -0.0000847900000000, 0.0008771200000000, -0.0001568800000000 ] - [ -0.0000246900000000, 0.0005015400000000, -0.0002355500000000 ] - [ -0.0001522200000000, 0.0002940500000000, -0.0006564600000000 ] - [ 0.0003306600000000, 0.0009835900000000, 0.0003275100000000 ] - [ -0.0012849400000000, -0.0001431700000000, -0.0001728900000000 ] - [ 0.0003924500000000, 0.0007227300000000, 0.0002208900000000 ] - [ -0.0004751900000000, 0.0008914500000000, -0.0011481900000000 ] - [ -0.0229354400000000, 0.0182608600000000, 0.0207131400000000 ] - [ 0.0008034900000000, 0.0010679000000000, 0.0001032800000000 ] - [ 0.0015459700000000, 0.0015282900000000, 0.0002755700000000 ] - [ 0.0009883200000000, -0.0001443400000000, 0.0007415600000000 ] - [ 0.0006781600000000, -0.0001758100000000, -0.0003293200000000 ] - [ 0.0006056700000000, -0.0001122100000000, -0.0004140400000000 ] - [ 0.0007352000000000, -0.0000485800000000, -0.0003683700000000 ] - [ 0.0007611300000000, -0.0001491200000000, -0.0002933800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023108200000000, -0.0018660600000000, -0.0008500000000000 ] - [ -0.0004751600000000, -0.0018881800000000, 0.0001801700000000 ] - [ -0.0007791000000000, 0.0003710800000000, 0.0002829400000000 ] - [ -0.0002758400000000, -0.0000075500000000, 0.0000228000000000 ] - [ -0.0003724300000000, 0.0000536600000000, 0.0001790900000000 ] - [ 0.0002170600000000, -0.0002795400000000, -0.0004087300000000 ] - [ -0.0003947500000000, 0.0000951700000000, 0.0004364300000000 ] - [ -0.0001014600000000, -0.0000200200000000, -0.0001994500000000 ] - [ 0.0452448500000000, 0.0293975800000000, -0.0242318600000000 ] - [ 0.0000779100000000, -0.0000317700000000, 0.0000987800000000 ] - [ 0.0014000700000000, 0.0008030100000000, 0.0008465800000000 ] - [ -0.0001034100000000, 0.0000522500000000, 0.0002886000000000 ] - [ 0.0002018800000000, -0.0001286400000000, -0.0000229600000000 ] - [ -0.0001041500000000, 0.0000138200000000, -0.0000957600000000 ] - [ 0.0002195500000000, -0.0000688800000000, 0.0000363800000000 ] - [ -0.0000819900000000, 0.0000455600000000, 0.0000595000000000 ] - [ 0.0452448500000000, -0.0293975800000000, 0.0242318600000000 ] - [ 0.0000779100000000, 0.0000317700000000, -0.0000987800000000 ] - [ 0.0014000700000000, -0.0008030100000000, -0.0008465800000000 ] - [ -0.0001034100000000, -0.0000522500000000, -0.0002886000000000 ] - [ 0.0002018800000000, 0.0001286400000000, 0.0000229600000000 ] - [ -0.0001041500000000, -0.0000138200000000, 0.0000957600000000 ] - [ 0.0002195500000000, 0.0000688800000000, -0.0000363800000000 ] - [ -0.0000819900000000, -0.0000455600000000, -0.0000595000000000 ] - [ -0.0003724300000000, -0.0000536600000000, -0.0001790900000000 ] - [ 0.0002170600000000, 0.0002795400000000, 0.0004087300000000 ] - [ -0.0003947500000000, -0.0000951700000000, -0.0004364300000000 ] - [ -0.0001014600000000, 0.0000200200000000, 0.0001994500000000 ] - [ -0.0023108200000000, 0.0018660600000000, 0.0008500000000000 ] - [ -0.0004751600000000, 0.0018881800000000, -0.0001801700000000 ] - [ -0.0007791000000000, -0.0003710800000000, -0.0002829400000000 ] - [ -0.0002758400000000, 0.0000075500000000, -0.0000228000000000 ] - [ -0.0996944100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006411600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011608900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006160000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008449300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006387400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007943700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006391400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022643100000000, 0.0027372300000000, -0.0024967300000000 ] - [ 0.0014463700000000, -0.0005066800000000, 0.0000083700000000 ] - [ 0.0000429900000000, -0.0006758700000000, -0.0001723500000000 ] - [ 0.0001161500000000, -0.0007247700000000, -0.0001906700000000 ] - [ -0.0000893100000000, -0.0006366300000000, 0.0000776000000000 ] - [ 0.0002020700000000, -0.0006582900000000, 0.0000413700000000 ] - [ -0.0000659900000000, -0.0007193900000000, 0.0000716300000000 ] - [ 0.0000548400000000, -0.0007569500000000, -0.0000354300000000 ] - [ -0.0000305300000000, -0.0027075200000000, 0.0044036000000000 ] - [ 0.0002049200000000, 0.0006765700000000, 0.0000531600000000 ] - [ 0.0000475600000000, 0.0005097400000000, -0.0003846400000000 ] - [ 0.0000818200000000, 0.0007238100000000, -0.0000198300000000 ] - [ -0.0000578800000000, 0.0006366400000000, -0.0000792800000000 ] - [ 0.0000065900000000, 0.0007189400000000, 0.0000826100000000 ] - [ -0.0000889400000000, 0.0006602600000000, -0.0001258200000000 ] - [ 0.0000439800000000, 0.0007560600000000, -0.0000439400000000 ] - [ 0.0023188200000000, 0.0033499200000000, -0.0004521300000000 ] - [ 0.0003294400000000, 0.0000654200000000, 0.0001465800000000 ] - [ 0.0023188200000000, -0.0033499200000000, 0.0004521300000000 ] - [ 0.0003294400000000, -0.0000654200000000, -0.0001465800000000 ] - [ 0.0006382200000000, 0.0000238700000000, 0.0000150700000000 ] - [ 0.0007194500000000, 0.0000149000000000, 0.0000247100000000 ] - [ 0.0006382200000000, -0.0000238700000000, -0.0000150700000000 ] - [ 0.0007194500000000, -0.0000149000000000, -0.0000247100000000 ] - [ -0.0004419100000000, 0.0000962900000000, -0.0002855600000000 ] - [ -0.0004436500000000, 0.0002102700000000, 0.0000931500000000 ] - [ -0.0006171400000000, -0.0001176000000000, -0.0000570600000000 ] - [ -0.0006185400000000, -0.0001166300000000, -0.0000796700000000 ] - [ -0.0006171400000000, 0.0001176000000000, 0.0000570600000000 ] - [ -0.0006185400000000, 0.0001166300000000, 0.0000796700000000 ] - [ -0.0004419100000000, -0.0000962900000000, 0.0002855600000000 ] - [ -0.0004436500000000, -0.0002102700000000, -0.0000931500000000 ] - [ 0.0000475600000000, -0.0005097400000000, 0.0003846400000000 ] - [ 0.0000818200000000, -0.0007238100000000, 0.0000198300000000 ] - [ -0.0000305300000000, 0.0027075200000000, -0.0044036000000000 ] - [ 0.0002049200000000, -0.0006765700000000, -0.0000531600000000 ] - [ -0.0000889400000000, -0.0006602600000000, 0.0001258200000000 ] - [ 0.0000439800000000, -0.0007560600000000, 0.0000439400000000 ] - [ -0.0000578800000000, -0.0006366400000000, 0.0000792800000000 ] - [ 0.0000065900000000, -0.0007189400000000, -0.0000826100000000 ] - [ 0.0022643100000000, -0.0027372300000000, 0.0024967300000000 ] - [ 0.0014463700000000, 0.0005066800000000, -0.0000083700000000 ] - [ 0.0000429900000000, 0.0006758700000000, 0.0001723500000000 ] - [ 0.0001161500000000, 0.0007247700000000, 0.0001906700000000 ] - [ -0.0000893100000000, 0.0006366300000000, -0.0000776000000000 ] - [ 0.0002020700000000, 0.0006582900000000, -0.0000413700000000 ] - [ -0.0000659900000000, 0.0007193900000000, -0.0000716300000000 ] - [ 0.0000548400000000, 0.0007569500000000, 0.0000354300000000 ] - [ 0.0011998600000000, 0.0002332400000000, 0.0001439100000000 ] - [ 0.0010207000000000, 0.0000240400000000, -0.0005752600000000 ] - [ 0.0011508400000000, -0.0003228700000000, 0.0004819200000000 ] - [ 0.0007176000000000, -0.0000397600000000, -0.0000599600000000 ] - [ 0.0011998600000000, -0.0002332400000000, -0.0001439100000000 ] - [ 0.0010207000000000, -0.0000240400000000, 0.0005752600000000 ] - [ 0.0011508400000000, 0.0003228700000000, -0.0004819200000000 ] - [ 0.0007176000000000, 0.0000397600000000, 0.0000599600000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0023212400000000, 0.0018738300000000, 0.0008423300000000 ] - [ 0.0004694500000000, 0.0018649700000000, -0.0001852900000000 ] - [ 0.0007790200000000, -0.0003660700000000, -0.0002798600000000 ] - [ 0.0002743700000000, 0.0000064000000000, -0.0000227000000000 ] - [ 0.0003724300000000, -0.0000527500000000, -0.0001773900000000 ] - [ -0.0002152900000000, 0.0002777600000000, 0.0004051500000000 ] - [ 0.0003962500000000, -0.0000954300000000, -0.0004340600000000 ] - [ 0.0000993700000000, 0.0000207000000000, 0.0001971600000000 ] - [ -0.0446673100000000, -0.0285350100000000, 0.0234951900000000 ] - [ -0.0000916600000000, 0.0000414900000000, -0.0000992400000000 ] - [ -0.0013980100000000, -0.0008055800000000, -0.0008417800000000 ] - [ 0.0000979000000000, -0.0000544900000000, -0.0002840800000000 ] - [ -0.0002007900000000, 0.0001274900000000, 0.0000234000000000 ] - [ 0.0001021100000000, -0.0000149600000000, 0.0000958200000000 ] - [ -0.0002179600000000, 0.0000677400000000, -0.0000371700000000 ] - [ 0.0000804000000000, -0.0000448800000000, -0.0000597600000000 ] - [ -0.0446673100000000, 0.0285350100000000, -0.0234951900000000 ] - [ -0.0000916600000000, -0.0000414900000000, 0.0000992400000000 ] - [ -0.0013980100000000, 0.0008055800000000, 0.0008417800000000 ] - [ 0.0000979000000000, 0.0000544900000000, 0.0002840800000000 ] - [ -0.0002007900000000, -0.0001274900000000, -0.0000234000000000 ] - [ 0.0001021100000000, 0.0000149600000000, -0.0000958200000000 ] - [ -0.0002179600000000, -0.0000677400000000, 0.0000371700000000 ] - [ 0.0000804000000000, 0.0000448800000000, 0.0000597600000000 ] - [ 0.0003724300000000, 0.0000527500000000, 0.0001773900000000 ] - [ -0.0002152900000000, -0.0002777600000000, -0.0004051500000000 ] - [ 0.0003962500000000, 0.0000954300000000, 0.0004340600000000 ] - [ 0.0000993700000000, -0.0000207000000000, -0.0001971600000000 ] - [ 0.0023212400000000, -0.0018738300000000, -0.0008423300000000 ] - [ 0.0004694500000000, -0.0018649700000000, 0.0001852900000000 ] - [ 0.0007790200000000, 0.0003660700000000, 0.0002798600000000 ] - [ 0.0002743700000000, -0.0000064000000000, 0.0000227000000000 ] - [ 0.0969606600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007529900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002337700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007818800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005466500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007514500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006008400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007552600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0022061100000000, -0.0040924800000000, 0.0024354700000000 ] - [ -0.0014621200000000, -0.0008870200000000, -0.0000018600000000 ] - [ -0.0000434700000000, -0.0007207400000000, 0.0001721100000000 ] - [ -0.0001161500000000, -0.0006680200000000, 0.0001922100000000 ] - [ 0.0000857500000000, -0.0007584400000000, -0.0000756400000000 ] - [ -0.0002040200000000, -0.0007350600000000, -0.0000381300000000 ] - [ 0.0000678300000000, -0.0006750000000000, -0.0000717600000000 ] - [ -0.0000541800000000, -0.0006383600000000, 0.0000343500000000 ] - [ 0.0000379700000000, 0.0041202600000000, -0.0044119700000000 ] - [ -0.0002045200000000, 0.0007197100000000, -0.0000489100000000 ] - [ -0.0000465700000000, 0.0008877600000000, 0.0003912500000000 ] - [ -0.0000797200000000, 0.0006698900000000, 0.0000212500000000 ] - [ 0.0000610400000000, 0.0007578800000000, 0.0000814500000000 ] - [ -0.0000033900000000, 0.0006746900000000, -0.0000781100000000 ] - [ 0.0000883600000000, 0.0007357700000000, 0.0001262200000000 ] - [ -0.0000451100000000, 0.0006381800000000, 0.0000423500000000 ] - [ -0.0008991500000000, -0.0033093200000000, 0.0004451800000000 ] - [ 0.0010750400000000, -0.0000729300000000, -0.0001421600000000 ] - [ -0.0008991500000000, 0.0033093200000000, -0.0004451800000000 ] - [ 0.0010750400000000, 0.0000729300000000, 0.0001421600000000 ] - [ 0.0007543100000000, -0.0000248500000000, -0.0000169800000000 ] - [ 0.0006732700000000, -0.0000169900000000, -0.0000272600000000 ] - [ 0.0007543100000000, 0.0000248500000000, 0.0000169800000000 ] - [ 0.0006732700000000, 0.0000169900000000, 0.0000272600000000 ] - [ -0.0009506700000000, -0.0000911400000000, 0.0002835500000000 ] - [ -0.0009543800000000, -0.0002109200000000, -0.0000892500000000 ] - [ -0.0007784000000000, 0.0001166300000000, 0.0000562900000000 ] - [ -0.0007770100000000, 0.0001161100000000, 0.0000813900000000 ] - [ -0.0007784000000000, -0.0001166300000000, -0.0000562900000000 ] - [ -0.0007770100000000, -0.0001161100000000, -0.0000813900000000 ] - [ -0.0009506700000000, 0.0000911400000000, -0.0002835500000000 ] - [ -0.0009543800000000, 0.0002109200000000, 0.0000892500000000 ] - [ -0.0000465700000000, -0.0008877600000000, -0.0003912500000000 ] - [ -0.0000797200000000, -0.0006698900000000, -0.0000212500000000 ] - [ 0.0000379700000000, -0.0041202600000000, 0.0044119700000000 ] - [ -0.0002045200000000, -0.0007197100000000, 0.0000489100000000 ] - [ 0.0000883600000000, -0.0007357700000000, -0.0001262200000000 ] - [ -0.0000451100000000, -0.0006381800000000, -0.0000423500000000 ] - [ 0.0000610400000000, -0.0007578800000000, -0.0000814500000000 ] - [ -0.0000033900000000, -0.0006746900000000, 0.0000781100000000 ] - [ -0.0022061100000000, 0.0040924800000000, -0.0024354700000000 ] - [ -0.0014621200000000, 0.0008870200000000, 0.0000018600000000 ] - [ -0.0000434700000000, 0.0007207400000000, -0.0001721100000000 ] - [ -0.0001161500000000, 0.0006680200000000, -0.0001922100000000 ] - [ 0.0000857500000000, 0.0007584400000000, 0.0000756400000000 ] - [ -0.0002040200000000, 0.0007350600000000, 0.0000381300000000 ] - [ 0.0000678300000000, 0.0006750000000000, 0.0000717600000000 ] - [ -0.0000541800000000, 0.0006383600000000, -0.0000343500000000 ] - [ 0.0001979000000000, -0.0002334800000000, -0.0001415600000000 ] - [ 0.0003892300000000, -0.0000256300000000, 0.0005647700000000 ] - [ 0.0002471900000000, 0.0003185200000000, -0.0004788000000000 ] - [ 0.0006766300000000, 0.0000373800000000, 0.0000583100000000 ] - [ 0.0001979000000000, 0.0002334800000000, 0.0001415600000000 ] - [ 0.0003892300000000, 0.0000256300000000, -0.0005647700000000 ] - [ 0.0002471900000000, -0.0003185200000000, 0.0004788000000000 ] - [ 0.0006766300000000, -0.0000373800000000, -0.0000583100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007674900000000, 0.0007113100000000, 0.0012846900000000 ] - [ -0.0000120200000000, -0.0003686700000000, 0.0004730100000000 ] - [ -0.0009178800000000, -0.0004576100000000, -0.0003323800000000 ] - [ -0.0000882400000000, 0.0000511500000000, -0.0003895500000000 ] - [ -0.0003670300000000, 0.0003842500000000, 0.0000864400000000 ] - [ -0.0000164500000000, 0.0002412800000000, 0.0001555200000000 ] - [ 0.0004581500000000, -0.0002824500000000, 0.0003839000000000 ] - [ -0.0000270200000000, -0.0001305900000000, 0.0000247700000000 ] - [ 0.0249929400000000, 0.0257084300000000, -0.0188410600000000 ] - [ 0.0004475800000000, -0.0004072400000000, -0.0010655300000000 ] - [ -0.0016819900000000, -0.0025972500000000, -0.0015205100000000 ] - [ 0.0000682100000000, -0.0002055900000000, 0.0001433800000000 ] - [ 0.0000160300000000, 0.0000373300000000, 0.0001733800000000 ] - [ -0.0000519000000000, 0.0000711700000000, 0.0001108000000000 ] - [ -0.0000058700000000, -0.0000196900000000, 0.0000490600000000 ] - [ 0.0000181900000000, -0.0000364300000000, 0.0001478200000000 ] - [ -0.0242391600000000, 0.0252277400000000, -0.0181735600000000 ] - [ -0.0004393800000000, -0.0004030000000000, -0.0010659100000000 ] - [ 0.0016960700000000, -0.0026049900000000, -0.0015407800000000 ] - [ -0.0000721600000000, -0.0002006000000000, 0.0001427000000000 ] - [ -0.0000158000000000, 0.0000369000000000, 0.0001734600000000 ] - [ 0.0000512900000000, 0.0000717200000000, 0.0001097500000000 ] - [ 0.0000064500000000, -0.0000184300000000, 0.0000479800000000 ] - [ -0.0000191000000000, -0.0000358400000000, 0.0001478600000000 ] - [ 0.0003647100000000, 0.0003825600000000, 0.0000865700000000 ] - [ 0.0000163900000000, 0.0002418500000000, 0.0001518500000000 ] - [ -0.0004567200000000, -0.0002846000000000, 0.0003870800000000 ] - [ 0.0000259500000000, -0.0001300100000000, 0.0000243800000000 ] - [ -0.0007745900000000, 0.0007137800000000, 0.0012846700000000 ] - [ 0.0000118400000000, -0.0003784700000000, 0.0004754200000000 ] - [ 0.0009227400000000, -0.0004526500000000, -0.0003264200000000 ] - [ 0.0000915400000000, 0.0000486700000000, -0.0003933500000000 ] - [ -0.0014909400000000, -0.0656064500000000, 0.0437431700000000 ] - [ -0.0007028900000000, -0.0001514300000000, 0.0003884300000000 ] - [ -0.0007056200000000, 0.0008926700000000, 0.0000349100000000 ] - [ -0.0007048200000000, 0.0000278300000000, -0.0003214900000000 ] - [ -0.0007015900000000, 0.0001032100000000, -0.0000800300000000 ] - [ -0.0006995800000000, 0.0000299300000000, -0.0000699800000000 ] - [ -0.0007013400000000, 0.0000029700000000, -0.0000565100000000 ] - [ -0.0007044700000000, 0.0000188300000000, -0.0000557800000000 ] - [ 0.0005355900000000, -0.0007498900000000, -0.0005923000000000 ] - [ -0.0016162200000000, -0.0006619600000000, -0.0004550800000000 ] - [ 0.0001435600000000, -0.0004997100000000, 0.0005708600000000 ] - [ 0.0000613600000000, -0.0006228300000000, 0.0000344000000000 ] - [ 0.0000244200000000, -0.0007619200000000, -0.0001117200000000 ] - [ 0.0000466300000000, -0.0007913500000000, -0.0000693100000000 ] - [ 0.0000491200000000, -0.0006952900000000, -0.0000246900000000 ] - [ -0.0000300900000000, -0.0006578300000000, -0.0000838900000000 ] - [ -0.0005428000000000, 0.0029772000000000, -0.0032679100000000 ] - [ -0.0001417700000000, 0.0007465800000000, -0.0000030300000000 ] - [ 0.0016060000000000, 0.0021478000000000, 0.0011433700000000 ] - [ -0.0000624300000000, 0.0008205500000000, 0.0001669300000000 ] - [ -0.0000254500000000, 0.0006135900000000, -0.0001275100000000 ] - [ -0.0000440300000000, 0.0006357400000000, -0.0000207100000000 ] - [ -0.0000488400000000, 0.0009065200000000, 0.0000988700000000 ] - [ 0.0000260300000000, 0.0007554200000000, -0.0000790300000000 ] - [ 0.0040662500000000, 0.0048982400000000, -0.0000513600000000 ] - [ 0.0007701600000000, 0.0003257900000000, 0.0000592500000000 ] - [ -0.0025931700000000, 0.0048429900000000, -0.0000450000000000 ] - [ 0.0006333200000000, 0.0003213600000000, 0.0000659000000000 ] - [ 0.0007241000000000, -0.0000176000000000, -0.0000543500000000 ] - [ 0.0007165100000000, -0.0000176200000000, -0.0000604600000000 ] - [ 0.0006805400000000, -0.0000187400000000, -0.0000509700000000 ] - [ 0.0006832800000000, -0.0000131800000000, -0.0000586900000000 ] - [ -0.0009162900000000, 0.0000792800000000, 0.0001206400000000 ] - [ -0.0007988600000000, 0.0000803600000000, -0.0003000600000000 ] - [ -0.0005856400000000, -0.0001179500000000, -0.0000209700000000 ] - [ -0.0005880600000000, -0.0001206900000000, 0.0002313000000000 ] - [ -0.0008208600000000, -0.0001177700000000, -0.0000218700000000 ] - [ -0.0008215700000000, -0.0001222600000000, 0.0002344900000000 ] - [ -0.0004890000000000, 0.0000752700000000, 0.0001236200000000 ] - [ -0.0006081800000000, 0.0000768100000000, -0.0002962100000000 ] - [ -0.0016181200000000, 0.0007605500000000, 0.0011676000000000 ] - [ 0.0000591800000000, -0.0005840300000000, 0.0001729400000000 ] - [ 0.0005316200000000, 0.0014950100000000, -0.0032245300000000 ] - [ 0.0001438900000000, -0.0006589900000000, -0.0000084200000000 ] - [ 0.0000468600000000, -0.0004992600000000, 0.0000991200000000 ] - [ -0.0000315700000000, -0.0006486300000000, -0.0000784200000000 ] - [ 0.0000286700000000, -0.0007925600000000, -0.0001292500000000 ] - [ 0.0000463700000000, -0.0007656000000000, -0.0000270200000000 ] - [ -0.0005388200000000, 0.0006789100000000, -0.0005958100000000 ] - [ 0.0016111200000000, 0.0007516000000000, -0.0004488300000000 ] - [ -0.0001456900000000, 0.0009094800000000, 0.0005686900000000 ] - [ -0.0000615200000000, 0.0007854600000000, 0.0000333900000000 ] - [ -0.0000232200000000, 0.0006429600000000, -0.0001136100000000 ] - [ -0.0000538300000000, 0.0006140000000000, -0.0000714300000000 ] - [ -0.0000447500000000, 0.0007067300000000, -0.0000227800000000 ] - [ 0.0000306000000000, 0.0007489800000000, -0.0000851900000000 ] - [ 0.0004745200000000, -0.0003197100000000, -0.0002249100000000 ] - [ 0.0006782800000000, -0.0000234900000000, -0.0000524300000000 ] - [ 0.0010245400000000, 0.0009738500000000, 0.0000971900000000 ] - [ 0.0007416400000000, 0.0000146500000000, 0.0000342900000000 ] - [ 0.0009354800000000, -0.0003191800000000, -0.0002239100000000 ] - [ 0.0007302300000000, -0.0000192800000000, -0.0000530100000000 ] - [ 0.0003820400000000, 0.0009852600000000, 0.0000981600000000 ] - [ 0.0006597900000000, 0.0000147900000000, 0.0000354900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0016186400000000, -0.0012283800000000, -0.0001739300000000 ] - [ 0.0007695500000000, 0.0029642700000000, -0.0011277700000000 ] - [ -0.0005653500000000, 0.0006426200000000, 0.0003319000000000 ] - [ 0.0000993700000000, -0.0000340000000000, 0.0002250400000000 ] - [ 0.0001107700000000, -0.0002535500000000, -0.0001524600000000 ] - [ 0.0004739100000000, -0.0005386700000000, -0.0006538800000000 ] - [ 0.0004132400000000, -0.0000918100000000, -0.0004299000000000 ] - [ -0.0002714800000000, 0.0002441400000000, -0.0002309100000000 ] - [ -0.0197721200000000, -0.0170822400000000, 0.0207212000000000 ] - [ 0.0002861700000000, -0.0006309500000000, 0.0001058300000000 ] - [ 0.0002343900000000, 0.0003432300000000, 0.0002746700000000 ] - [ 0.0000878100000000, 0.0004534500000000, 0.0007441000000000 ] - [ 0.0000017600000000, -0.0000381600000000, -0.0003286900000000 ] - [ 0.0000429500000000, -0.0000837700000000, -0.0004119800000000 ] - [ -0.0000360900000000, 0.0000463000000000, -0.0003677300000000 ] - [ -0.0000344600000000, 0.0000301700000000, -0.0002924400000000 ] - [ 0.0202293500000000, -0.0176144400000000, 0.0208453300000000 ] - [ -0.0002913000000000, -0.0006332300000000, 0.0000982800000000 ] - [ -0.0002279800000000, 0.0003536700000000, 0.0002706300000000 ] - [ -0.0000876200000000, 0.0004541500000000, 0.0007442700000000 ] - [ -0.0000016300000000, -0.0000370900000000, -0.0003292500000000 ] - [ -0.0000448500000000, -0.0000825600000000, -0.0004139900000000 ] - [ 0.0000374900000000, 0.0000472300000000, -0.0003684900000000 ] - [ 0.0000331000000000, 0.0000287200000000, -0.0002927000000000 ] - [ -0.0001077100000000, -0.0002502400000000, -0.0001519400000000 ] - [ -0.0004713200000000, -0.0005350100000000, -0.0006531000000000 ] - [ -0.0004154700000000, -0.0000950800000000, -0.0004291800000000 ] - [ 0.0002703500000000, 0.0002409200000000, -0.0002296300000000 ] - [ 0.0016333600000000, -0.0012448300000000, -0.0001645200000000 ] - [ -0.0007671100000000, 0.0029772400000000, -0.0011356100000000 ] - [ 0.0005528000000000, 0.0006540700000000, 0.0003328400000000 ] - [ -0.0000972700000000, -0.0000341500000000, 0.0002252100000000 ] - [ -0.0012070400000000, 0.0437406900000000, -0.0503292900000000 ] - [ -0.0006971800000000, 0.0003868000000000, -0.0000875900000000 ] - [ -0.0006969500000000, 0.0000315400000000, -0.0000946600000000 ] - [ -0.0006980200000000, -0.0003231800000000, -0.0002139000000000 ] - [ -0.0006976100000000, -0.0000790000000000, 0.0002337200000000 ] - [ -0.0006969200000000, -0.0000737500000000, 0.0001860000000000 ] - [ -0.0006959700000000, -0.0000594600000000, 0.0001742900000000 ] - [ -0.0006967800000000, -0.0000515600000000, 0.0001881600000000 ] - [ -0.0032260800000000, -0.0050943700000000, 0.0027073800000000 ] - [ 0.0011492700000000, -0.0003148900000000, 0.0002338400000000 ] - [ -0.0000083400000000, -0.0007497100000000, -0.0001253300000000 ] - [ 0.0001681300000000, -0.0006779500000000, -0.0001801200000000 ] - [ -0.0001293000000000, -0.0006203000000000, 0.0001619300000000 ] - [ 0.0000991300000000, -0.0005716300000000, 0.0002363400000000 ] - [ -0.0000202800000000, -0.0007754300000000, 0.0001604200000000 ] - [ -0.0000804100000000, -0.0006545700000000, 0.0001074400000000 ] - [ 0.0005907700000000, -0.0017385500000000, 0.0026914500000000 ] - [ -0.0005651200000000, 0.0005280400000000, -0.0001260000000000 ] - [ 0.0004588400000000, 0.0007038700000000, 0.0002377600000000 ] - [ -0.0000340600000000, 0.0005059200000000, -0.0001794200000000 ] - [ 0.0001147100000000, 0.0007770000000000, 0.0001607100000000 ] - [ 0.0000241600000000, 0.0007701800000000, 0.0001649300000000 ] - [ 0.0000689600000000, 0.0007375700000000, 0.0002352700000000 ] - [ 0.0000812600000000, 0.0006592900000000, 0.0001050000000000 ] - [ 0.0011445600000000, 0.0000497300000000, -0.0015126300000000 ] - [ 0.0005541400000000, -0.0000603700000000, -0.0004970600000000 ] - [ 0.0002473200000000, 0.0000485500000000, -0.0015142400000000 ] - [ 0.0008432300000000, -0.0000604000000000, -0.0004972900000000 ] - [ 0.0006810300000000, 0.0000537800000000, 0.0001424100000000 ] - [ 0.0006706700000000, 0.0000598800000000, 0.0001483600000000 ] - [ 0.0007130900000000, 0.0000513300000000, 0.0001422700000000 ] - [ 0.0007223700000000, 0.0000602500000000, 0.0001493600000000 ] - [ -0.0007894100000000, -0.0002966400000000, 0.0000817800000000 ] - [ -0.0004141800000000, 0.0001231100000000, 0.0000801500000000 ] - [ -0.0006192300000000, 0.0002313800000000, -0.0000261600000000 ] - [ -0.0006451300000000, -0.0000241100000000, -0.0000228300000000 ] - [ -0.0007800800000000, 0.0002343300000000, -0.0000278300000000 ] - [ -0.0007559200000000, -0.0000196100000000, -0.0000262800000000 ] - [ -0.0006041400000000, -0.0002999600000000, 0.0000825800000000 ] - [ -0.0009854000000000, 0.0001217400000000, 0.0000825700000000 ] - [ -0.0004479400000000, -0.0006927700000000, 0.0002399000000000 ] - [ 0.0000349800000000, -0.0008902300000000, -0.0001816700000000 ] - [ -0.0005980000000000, -0.0031918600000000, 0.0027496000000000 ] - [ 0.0005707900000000, -0.0008688000000000, -0.0001287100000000 ] - [ -0.0000685500000000, -0.0006562900000000, 0.0002361900000000 ] - [ -0.0000833200000000, -0.0007343900000000, 0.0001043000000000 ] - [ -0.0001096900000000, -0.0006230400000000, 0.0001571200000000 ] - [ -0.0000206600000000, -0.0006268500000000, 0.0001595800000000 ] - [ 0.0032707000000000, -0.0037240100000000, 0.0027349400000000 ] - [ -0.0011633600000000, 0.0010896200000000, 0.0002435200000000 ] - [ 0.0000026400000000, 0.0006476900000000, -0.0001283600000000 ] - [ -0.0001696200000000, 0.0007181100000000, -0.0001832300000000 ] - [ 0.0001266100000000, 0.0007781100000000, 0.0001588500000000 ] - [ -0.0001053000000000, 0.0008257600000000, 0.0002327800000000 ] - [ 0.0000205700000000, 0.0006179500000000, 0.0001595900000000 ] - [ 0.0000813200000000, 0.0007407200000000, 0.0001065900000000 ] - [ 0.0008450200000000, 0.0002269000000000, 0.0000047900000000 ] - [ 0.0001332400000000, 0.0000476400000000, 0.0011855800000000 ] - [ 0.0011818100000000, -0.0000991100000000, 0.0004833900000000 ] - [ 0.0006391400000000, -0.0000332800000000, -0.0000155800000000 ] - [ 0.0005568600000000, 0.0002280500000000, 0.0000067700000000 ] - [ 0.0012735700000000, 0.0000488000000000, 0.0011933200000000 ] - [ 0.0002198500000000, -0.0000980900000000, 0.0004810600000000 ] - [ 0.0007553000000000, -0.0000322100000000, -0.0000150100000000 ]