# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de64fc33-0dfe-4b31-aa40-84f794c780ff/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 SrO2 / I4/mmm (139) / materials id 2697](https://mdr.nims.go.jp/datasets/9fefde1a-62f0-43b2-b0f7-2048786fe482) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -1.761702820000000, 1.761702820000000, 3.315923495000000 ] # a - [ 1.761702820000000, -1.761702820000000, 3.315923495000000 ] # b - [ 1.761702820000000, 1.761702820000000, -3.315923495000000 ] # c points: - symbol: O # 1 coordinates: [ 0.612171730000000, 0.612171730000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.387828270000000, 0.387828270000000, 0.000000000000000 ] mass: 15.999400 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.283816313582333, 0.150787556092273 ] # a* - [ 0.283816313582333, 0.000000000000000, 0.150787556092273 ] # b* - [ 0.283816313582333, 0.283816313582333, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.523405640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.523405640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.631846990000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.112171730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.387828270000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612171730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.887828270000000 ] mass: 15.999400 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5supercell: lattice: - [ 10.570216920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.570216920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.263693979999999 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.056085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.056085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.056085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.056085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.056085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.056085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.056085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.056085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.056085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.556085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.556085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.556085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.556085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.556085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.556085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.556085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.556085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.556085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.193914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.193914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.193914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.193914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.193914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.193914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.193914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.193914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.193914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.693914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.693914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.693914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.693914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.693914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.693914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.693914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.693914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.693914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.306085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.306085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.306085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.306085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.306085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.306085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.306085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.306085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.306085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.806085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.806085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.806085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.806085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.806085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.806085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.806085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.806085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.806085865000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.443914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.443914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.443914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.443914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.443914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.443914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.443914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.443914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.443914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.943914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.943914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.943914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.943914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.943914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.943914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.943914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.943914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.943914135000000 ] mass: 15.999400 reduced_to: 19 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 87.620000 reduced_to: 73born_effective_charge:- # 1 (O) - [ -1.337234160000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.337234160000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.308665370000000 ]- # 2 (O) - [ -1.337234160000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.337234160000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.308665370000000 ]- # 3 (Sr) - [ 2.674468310000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.674468310000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.617330750000000 ]dielectric_constant: - [ 3.287636740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.287636740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.535546380000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0213658800000000, 0.0000000000000000, -0.0020158700000000 ] - [ 0.0048080100000000, 0.0000000000000000, -0.0015290500000000 ] - [ 0.0047300700000000, 0.0000000000000000, -0.0014629300000000 ] - [ -0.0014256300000000, 0.0000071700000000, -0.0014957900000000 ] - [ 0.0006850400000000, 0.0006392400000000, -0.0016159300000000 ] - [ 0.0006517500000000, -0.0006048200000000, -0.0013686600000000 ] - [ -0.0014256300000000, -0.0000071700000000, -0.0014957900000000 ] - [ 0.0006850400000000, -0.0006392400000000, -0.0016159300000000 ] - [ 0.0006517500000000, 0.0006048200000000, -0.0013686600000000 ] - [ -0.0002620200000000, 0.0000000000000000, -0.0014911700000000 ] - [ 0.0001690400000000, 0.0000000000000000, -0.0014784700000000 ] - [ 0.0001432000000000, 0.0000000000000000, -0.0015187500000000 ] - [ -0.0002093400000000, 0.0000129900000000, -0.0014971300000000 ] - [ 0.0001227400000000, 0.0000718000000000, -0.0014858000000000 ] - [ 0.0000972100000000, -0.0000460700000000, -0.0015074700000000 ] - [ -0.0002093400000000, -0.0000129900000000, -0.0014971300000000 ] - [ 0.0001227400000000, -0.0000718000000000, -0.0014858000000000 ] - [ 0.0000972100000000, 0.0000460700000000, -0.0015074700000000 ] - [ 0.0000777900000000, 0.0015049300000000, -0.0005351700000000 ] - [ 0.0000266700000000, -0.0014520900000000, 0.0035152500000000 ] - [ 0.0007409300000000, 0.0000136000000000, 0.0014994200000000 ] - [ 0.0000777900000000, -0.0015049300000000, -0.0005351700000000 ] - [ 0.0000266700000000, 0.0014520900000000, 0.0035152500000000 ] - [ 0.0007409300000000, -0.0000136000000000, 0.0014994200000000 ] - [ -0.0002078400000000, 0.0000000000000000, 0.0014041700000000 ] - [ -0.0002376500000000, 0.0000000000000000, 0.0015929200000000 ] - [ 0.0004508900000000, 0.0000000000000000, 0.0014997700000000 ] - [ -0.0000908000000000, 0.0002601600000000, 0.0022738800000000 ] - [ -0.0001213800000000, -0.0002297400000000, 0.0007162600000000 ] - [ 0.0004495000000000, 0.0000138300000000, 0.0014946100000000 ] - [ -0.0000908000000000, -0.0002601600000000, 0.0022738800000000 ] - [ -0.0001213800000000, 0.0002297400000000, 0.0007162600000000 ] - [ 0.0004495000000000, -0.0000138300000000, 0.0014946100000000 ] - [ -0.0001604400000000, 0.0000000000000000, 0.0015804000000000 ] - [ -0.0001886700000000, 0.0000000000000000, 0.0014037600000000 ] - [ 0.0003793400000000, 0.0000000000000000, 0.0014912000000000 ] - [ 0.0000441400000000, 0.0004056900000000, -0.0026475000000000 ] - [ 0.0000049200000000, -0.0003638400000000, -0.0003716900000000 ] - [ 0.0005978600000000, 0.0000142300000000, -0.0014924700000000 ] - [ 0.0000441400000000, -0.0004056900000000, -0.0026475000000000 ] - [ 0.0000049200000000, 0.0003638400000000, -0.0003716900000000 ] - [ 0.0005978600000000, -0.0000142300000000, -0.0014924700000000 ] - [ -0.0001890800000000, 0.0000000000000000, -0.0015734900000000 ] - [ -0.0002186100000000, 0.0000000000000000, -0.0014162600000000 ] - [ 0.0004217300000000, 0.0000000000000000, -0.0014954900000000 ] - [ 0.0000411800000000, 0.0004040900000000, -0.0002491600000000 ] - [ 0.0000077100000000, -0.0003654600000000, -0.0027360200000000 ] - [ 0.0005979600000000, 0.0000140500000000, -0.0014988100000000 ] - [ 0.0000411800000000, -0.0004040900000000, -0.0002491600000000 ] - [ 0.0000077100000000, 0.0003654600000000, -0.0027360200000000 ] - [ 0.0005979600000000, -0.0000140500000000, -0.0014988100000000 ] - [ -0.0001894900000000, 0.0000000000000000, -0.0013904400000000 ] - [ -0.0002180900000000, 0.0000000000000000, -0.0016015700000000 ] - [ 0.0004216800000000, 0.0000000000000000, -0.0014948800000000 ] - [ -0.0003861600000000, 0.0000000000000000, 0.0014904400000000 ] - [ 0.0001831100000000, 0.0000000000000000, 0.0015785600000000 ] - [ 0.0001577900000000, 0.0000000000000000, 0.0014068500000000 ] - [ -0.0002259100000000, 0.0000127200000000, 0.0014922000000000 ] - [ 0.0001306800000000, 0.0000796600000000, 0.0015329700000000 ] - [ 0.0001056200000000, -0.0000542900000000, 0.0014506100000000 ] - [ -0.0002259100000000, -0.0000127200000000, 0.0014922000000000 ] - [ 0.0001306800000000, -0.0000796600000000, 0.0015329700000000 ] - [ 0.0001056200000000, 0.0000542900000000, 0.0014506100000000 ] - [ -0.0160456500000000, 0.0000000000000000, 0.0023506200000000 ] - [ 0.0008963200000000, 0.0000000000000000, 0.0011545600000000 ] - [ 0.0008818200000000, 0.0000000000000000, 0.0018497200000000 ] - [ -0.0019446200000000, 0.0000195700000000, 0.0015011500000000 ] - [ 0.0019488100000000, 0.0014682700000000, 0.0012394200000000 ] - [ 0.0019005300000000, -0.0014273200000000, 0.0017512600000000 ] - [ -0.0019446200000000, -0.0000195700000000, 0.0015011500000000 ] - [ 0.0019488100000000, -0.0014682700000000, 0.0012394200000000 ] - [ 0.0019005300000000, 0.0014273200000000, 0.0017512600000000 ] - [ 0.0058315200000000, 0.0015133400000000, 0.0008519100000000 ] - [ 0.0061135100000000, -0.0018663100000000, -0.0010210600000000 ] - [ -0.0032823300000000, 0.0000021200000000, -0.0000009400000000 ] - [ 0.0058315200000000, -0.0015133400000000, 0.0008519100000000 ] - [ 0.0061135100000000, 0.0018663100000000, -0.0010210600000000 ] - [ -0.0032823300000000, -0.0000021200000000, -0.0000009400000000 ] - [ 0.0008788700000000, 0.0000000000000000, 0.0000109600000000 ] - [ 0.0008874300000000, 0.0000000000000000, -0.0000194500000000 ] - [ -0.0017598600000000, 0.0000000000000000, -0.0000028600000000 ] - [ 0.0002372700000000, -0.0000396300000000, 0.0001666800000000 ] - [ 0.0002358100000000, 0.0000414700000000, -0.0001553200000000 ] - [ -0.0004486800000000, -0.0000008000000000, 0.0000021600000000 ] - [ 0.0002372700000000, 0.0000396300000000, 0.0001666800000000 ] - [ 0.0002358100000000, -0.0000414700000000, -0.0001553200000000 ] - [ -0.0004486800000000, 0.0000008000000000, 0.0000021600000000 ] - [ 0.0001636300000000, 0.0000000000000000, 0.0000292700000000 ] - [ 0.0001651400000000, 0.0000000000000000, -0.0000235900000000 ] - [ -0.0003277300000000, 0.0000000000000000, 0.0000023600000000 ] - [ 0.0013875100000000, 0.0000000000000000, 0.0000768200000000 ] - [ -0.0015381900000000, 0.0000000000000000, -0.0015080500000000 ] - [ -0.0015622700000000, 0.0000000000000000, 0.0014976100000000 ] - [ 0.0014362000000000, 0.0000090400000000, -0.0000006500000000 ] - [ -0.0007121400000000, -0.0004688100000000, -0.0004507700000000 ] - [ -0.0007254200000000, 0.0004782600000000, 0.0004402600000000 ] - [ 0.0014362000000000, -0.0000090400000000, -0.0000006500000000 ] - [ -0.0007121400000000, 0.0004688100000000, -0.0004507700000000 ] - [ -0.0007254200000000, -0.0004782600000000, 0.0004402600000000 ] - [ 0.0037035800000000, 0.0000000000000000, -0.0000350500000000 ] - [ -0.0008613300000000, 0.0000000000000000, 0.0009224800000000 ] - [ -0.0008672800000000, 0.0000000000000000, -0.0009129800000000 ] - [ 0.0009842200000000, 0.0000023900000000, 0.0000040800000000 ] - [ -0.0005012700000000, -0.0002887500000000, 0.0004985800000000 ] - [ -0.0005035300000000, 0.0002915400000000, -0.0004864400000000 ] - [ 0.0009842200000000, -0.0000023900000000, 0.0000040800000000 ] - [ -0.0005012700000000, 0.0002887500000000, 0.0004985800000000 ] - [ -0.0005035300000000, -0.0002915400000000, -0.0004864400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.2675835100000000 ] - [ 0.0000418900000000, 0.0000000000000000, -0.0025008200000000 ] - [ -0.0000418900000000, 0.0000000000000000, -0.0025008200000000 ] - [ 0.0000000000000000, 0.0000418900000000, -0.0025008200000000 ] - [ 0.0001320500000000, 0.0001320500000000, -0.0019761400000000 ] - [ -0.0001320500000000, 0.0001320500000000, -0.0019761400000000 ] - [ 0.0000000000000000, -0.0000418900000000, -0.0025008200000000 ] - [ 0.0001320500000000, -0.0001320500000000, -0.0019761400000000 ] - [ -0.0001320500000000, -0.0001320500000000, -0.0019761400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002147400000000 ] - [ -0.0000057100000000, 0.0000000000000000, -0.0009547700000000 ] - [ 0.0000057100000000, 0.0000000000000000, -0.0009547700000000 ] - [ 0.0000000000000000, -0.0000057100000000, -0.0009547700000000 ] - [ 0.0000072700000000, 0.0000072700000000, -0.0010599300000000 ] - [ -0.0000072700000000, 0.0000072700000000, -0.0010599300000000 ] - [ 0.0000000000000000, 0.0000057100000000, -0.0009547700000000 ] - [ 0.0000072700000000, -0.0000072700000000, -0.0010599300000000 ] - [ -0.0000072700000000, -0.0000072700000000, -0.0010599300000000 ] - [ -0.0020258500000000, -0.0020258500000000, 0.0031502300000000 ] - [ 0.0020258500000000, -0.0020258500000000, 0.0031502300000000 ] - [ 0.0000000000000000, -0.0000811500000000, 0.0013996900000000 ] - [ -0.0020258500000000, 0.0020258500000000, 0.0031502300000000 ] - [ 0.0020258500000000, 0.0020258500000000, 0.0031502300000000 ] - [ 0.0000000000000000, 0.0000811500000000, 0.0013996900000000 ] - [ -0.0000811500000000, 0.0000000000000000, 0.0013996900000000 ] - [ 0.0000811500000000, 0.0000000000000000, 0.0013996900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014053600000000 ] - [ 0.0007889500000000, 0.0007889500000000, 0.0027789300000000 ] - [ -0.0007889500000000, 0.0007889500000000, 0.0027789300000000 ] - [ 0.0000000000000000, 0.0000992300000000, 0.0016162000000000 ] - [ 0.0007889500000000, -0.0007889500000000, 0.0027789300000000 ] - [ -0.0007889500000000, -0.0007889500000000, 0.0027789300000000 ] - [ 0.0000000000000000, -0.0000992300000000, 0.0016162000000000 ] - [ 0.0000992300000000, 0.0000000000000000, 0.0016162000000000 ] - [ -0.0000992300000000, 0.0000000000000000, 0.0016162000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016265700000000 ] - [ -0.0012356200000000, -0.0012356200000000, -0.0003603700000000 ] - [ 0.0012356200000000, -0.0012356200000000, -0.0003603700000000 ] - [ 0.0000000000000000, -0.0000946100000000, -0.0014822200000000 ] - [ -0.0012356200000000, 0.0012356200000000, -0.0003603700000000 ] - [ 0.0012356200000000, 0.0012356200000000, -0.0003603700000000 ] - [ 0.0000000000000000, 0.0000946100000000, -0.0014822200000000 ] - [ -0.0000946100000000, 0.0000000000000000, -0.0014822200000000 ] - [ 0.0000946100000000, 0.0000000000000000, -0.0014822200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014726700000000 ] - [ 0.0011476100000000, 0.0011476100000000, -0.0003642100000000 ] - [ -0.0011476100000000, 0.0011476100000000, -0.0003642100000000 ] - [ 0.0000000000000000, 0.0000928200000000, -0.0014785300000000 ] - [ 0.0011476100000000, -0.0011476100000000, -0.0003642100000000 ] - [ -0.0011476100000000, -0.0011476100000000, -0.0003642100000000 ] - [ 0.0000000000000000, -0.0000928200000000, -0.0014785300000000 ] - [ 0.0000928200000000, 0.0000000000000000, -0.0014785300000000 ] - [ -0.0000928200000000, 0.0000000000000000, -0.0014785300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014691700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029300300000000 ] - [ 0.0000999600000000, 0.0000000000000000, 0.0020385900000000 ] - [ -0.0000999600000000, 0.0000000000000000, 0.0020385900000000 ] - [ 0.0000000000000000, 0.0000999600000000, 0.0020385900000000 ] - [ 0.0000588100000000, 0.0000588100000000, 0.0019339800000000 ] - [ -0.0000588100000000, 0.0000588100000000, 0.0019339800000000 ] - [ 0.0000000000000000, -0.0000999600000000, 0.0020385900000000 ] - [ 0.0000588100000000, -0.0000588100000000, 0.0019339800000000 ] - [ -0.0000588100000000, -0.0000588100000000, 0.0019339800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2339901700000000 ] - [ -0.0003418700000000, 0.0000000000000000, 0.0009136900000000 ] - [ 0.0003418700000000, 0.0000000000000000, 0.0009136900000000 ] - [ 0.0000000000000000, -0.0003418700000000, 0.0009136900000000 ] - [ -0.0002455900000000, -0.0002455900000000, 0.0012585400000000 ] - [ 0.0002455900000000, -0.0002455900000000, 0.0012585400000000 ] - [ 0.0000000000000000, 0.0003418700000000, 0.0009136900000000 ] - [ -0.0002455900000000, 0.0002455900000000, 0.0012585400000000 ] - [ 0.0002455900000000, 0.0002455900000000, 0.0012585400000000 ] - [ 0.0000338500000000, 0.0000338500000000, 0.0049928800000000 ] - [ -0.0000338500000000, 0.0000338500000000, 0.0049928800000000 ] - [ 0.0000000000000000, -0.0000163000000000, 0.0007923700000000 ] - [ 0.0000338500000000, -0.0000338500000000, 0.0049928800000000 ] - [ -0.0000338500000000, -0.0000338500000000, 0.0049928800000000 ] - [ 0.0000000000000000, 0.0000163000000000, 0.0007923700000000 ] - [ -0.0000163000000000, 0.0000000000000000, 0.0007923700000000 ] - [ 0.0000163000000000, 0.0000000000000000, 0.0007923700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005874700000000 ] - [ 0.0000778500000000, 0.0000778500000000, -0.0017394900000000 ] - [ -0.0000778500000000, 0.0000778500000000, -0.0017394900000000 ] - [ 0.0000000000000000, 0.0000218900000000, -0.0007121000000000 ] - [ 0.0000778500000000, -0.0000778500000000, -0.0017394900000000 ] - [ -0.0000778500000000, -0.0000778500000000, -0.0017394900000000 ] - [ 0.0000000000000000, -0.0000218900000000, -0.0007121000000000 ] - [ 0.0000218900000000, 0.0000000000000000, -0.0007121000000000 ] - [ -0.0000218900000000, 0.0000000000000000, -0.0007121000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005552600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113070500000000 ] - [ -0.0015361400000000, 0.0000000000000000, -0.0001663700000000 ] - [ 0.0015361400000000, 0.0000000000000000, -0.0001663700000000 ] - [ 0.0000000000000000, -0.0015361400000000, -0.0001663700000000 ] - [ -0.0006450800000000, -0.0006450800000000, 0.0000664000000000 ] - [ 0.0006450800000000, -0.0006450800000000, 0.0000664000000000 ] - [ 0.0000000000000000, 0.0015361400000000, -0.0001663700000000 ] - [ -0.0006450800000000, 0.0006450800000000, 0.0000664000000000 ] - [ 0.0006450800000000, 0.0006450800000000, 0.0000664000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0111387700000000 ] - [ 0.0012298200000000, 0.0000000000000000, -0.0004342000000000 ] - [ -0.0012298200000000, 0.0000000000000000, -0.0004342000000000 ] - [ 0.0000000000000000, 0.0012298200000000, -0.0004342000000000 ] - [ 0.0005331200000000, 0.0005331200000000, -0.0001728600000000 ] - [ -0.0005331200000000, 0.0005331200000000, -0.0001728600000000 ] - [ 0.0000000000000000, -0.0012298200000000, -0.0004342000000000 ] - [ 0.0005331200000000, -0.0005331200000000, -0.0001728600000000 ] - [ -0.0005331200000000, -0.0005331200000000, -0.0001728600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.2761254300000000 ] - [ -0.0000215800000000, 0.0000000000000000, -0.0004917200000000 ] - [ 0.0000215800000000, 0.0000000000000000, -0.0004917200000000 ] - [ 0.0000000000000000, -0.0000215800000000, -0.0004917200000000 ] - [ -0.0001154400000000, -0.0001154400000000, -0.0010197200000000 ] - [ 0.0001154400000000, -0.0001154400000000, -0.0010197200000000 ] - [ 0.0000000000000000, 0.0000215800000000, -0.0004917200000000 ] - [ -0.0001154400000000, 0.0001154400000000, -0.0010197200000000 ] - [ 0.0001154400000000, 0.0001154400000000, -0.0010197200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032019600000000 ] - [ 0.0000349400000000, 0.0000000000000000, -0.0020396700000000 ] - [ -0.0000349400000000, 0.0000000000000000, -0.0020396700000000 ] - [ 0.0000000000000000, 0.0000349400000000, -0.0020396700000000 ] - [ 0.0000209400000000, 0.0000209400000000, -0.0019318700000000 ] - [ -0.0000209400000000, 0.0000209400000000, -0.0019318700000000 ] - [ 0.0000000000000000, -0.0000349400000000, -0.0020396700000000 ] - [ 0.0000209400000000, -0.0000209400000000, -0.0019318700000000 ] - [ -0.0000209400000000, -0.0000209400000000, -0.0019318700000000 ] - [ 0.0020165000000000, 0.0020165000000000, -0.0001440200000000 ] - [ -0.0020165000000000, 0.0020165000000000, -0.0001440200000000 ] - [ 0.0000000000000000, 0.0001075700000000, 0.0015912800000000 ] - [ 0.0020165000000000, -0.0020165000000000, -0.0001440200000000 ] - [ -0.0020165000000000, -0.0020165000000000, -0.0001440200000000 ] - [ 0.0000000000000000, -0.0001075700000000, 0.0015912800000000 ] - [ 0.0001075700000000, 0.0000000000000000, 0.0015912800000000 ] - [ -0.0001075700000000, 0.0000000000000000, 0.0015912800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015862500000000 ] - [ -0.0007751300000000, -0.0007751300000000, 0.0002117400000000 ] - [ 0.0007751300000000, -0.0007751300000000, 0.0002117400000000 ] - [ 0.0000000000000000, -0.0000730300000000, 0.0013829900000000 ] - [ -0.0007751300000000, 0.0007751300000000, 0.0002117400000000 ] - [ 0.0007751300000000, 0.0007751300000000, 0.0002117400000000 ] - [ 0.0000000000000000, 0.0000730300000000, 0.0013829900000000 ] - [ -0.0000730300000000, 0.0000000000000000, 0.0013829900000000 ] - [ 0.0000730300000000, 0.0000000000000000, 0.0013829900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013720400000000 ] - [ 0.0012448100000000, 0.0012448100000000, -0.0026273900000000 ] - [ -0.0012448100000000, 0.0012448100000000, -0.0026273900000000 ] - [ 0.0000000000000000, 0.0001208100000000, -0.0015162200000000 ] - [ 0.0012448100000000, -0.0012448100000000, -0.0026273900000000 ] - [ -0.0012448100000000, -0.0012448100000000, -0.0026273900000000 ] - [ 0.0000000000000000, -0.0001208100000000, -0.0015162200000000 ] - [ 0.0001208100000000, 0.0000000000000000, -0.0015162200000000 ] - [ -0.0001208100000000, 0.0000000000000000, -0.0015162200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015256500000000 ] - [ -0.0011350900000000, -0.0011350900000000, -0.0026306100000000 ] - [ 0.0011350900000000, -0.0011350900000000, -0.0026306100000000 ] - [ 0.0000000000000000, -0.0000661300000000, -0.0015121700000000 ] - [ -0.0011350900000000, 0.0011350900000000, -0.0026306100000000 ] - [ 0.0011350900000000, 0.0011350900000000, -0.0026306100000000 ] - [ 0.0000000000000000, 0.0000661300000000, -0.0015121700000000 ] - [ -0.0000661300000000, 0.0000000000000000, -0.0015121700000000 ] - [ 0.0000661300000000, 0.0000000000000000, -0.0015121700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015221000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000614300000000 ] - [ -0.0000705900000000, 0.0000000000000000, 0.0009568300000000 ] - [ 0.0000705900000000, 0.0000000000000000, 0.0009568300000000 ] - [ 0.0000000000000000, -0.0000705900000000, 0.0009568300000000 ] - [ -0.0000304800000000, -0.0000304800000000, 0.0010591100000000 ] - [ 0.0000304800000000, -0.0000304800000000, 0.0010591100000000 ] - [ 0.0000000000000000, 0.0000705900000000, 0.0009568300000000 ] - [ -0.0000304800000000, 0.0000304800000000, 0.0010591100000000 ] - [ 0.0000304800000000, 0.0000304800000000, 0.0010591100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2434982400000000 ] - [ 0.0003587000000000, 0.0000000000000000, 0.0020811500000000 ] - [ -0.0003587000000000, 0.0000000000000000, 0.0020811500000000 ] - [ 0.0000000000000000, 0.0003587000000000, 0.0020811500000000 ] - [ 0.0002668400000000, 0.0002668400000000, 0.0017318600000000 ] - [ -0.0002668400000000, 0.0002668400000000, 0.0017318600000000 ] - [ 0.0000000000000000, -0.0003587000000000, 0.0020811500000000 ] - [ 0.0002668400000000, -0.0002668400000000, 0.0017318600000000 ] - [ -0.0002668400000000, -0.0002668400000000, 0.0017318600000000 ] - [ -0.0000753800000000, -0.0000753800000000, -0.0049846500000000 ] - [ 0.0000753800000000, -0.0000753800000000, -0.0049846500000000 ] - [ 0.0000000000000000, 0.0000129500000000, -0.0007916500000000 ] - [ -0.0000753800000000, 0.0000753800000000, -0.0049846500000000 ] - [ 0.0000753800000000, 0.0000753800000000, -0.0049846500000000 ] - [ 0.0000000000000000, -0.0000129500000000, -0.0007916500000000 ] - [ 0.0000129500000000, 0.0000000000000000, -0.0007916500000000 ] - [ -0.0000129500000000, 0.0000000000000000, -0.0007916500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005872800000000 ] - [ -0.0000749900000000, -0.0000749900000000, 0.0017360400000000 ] - [ 0.0000749900000000, -0.0000749900000000, 0.0017360400000000 ] - [ 0.0000000000000000, -0.0000211400000000, 0.0007108700000000 ] - [ -0.0000749900000000, 0.0000749900000000, 0.0017360400000000 ] - [ 0.0000749900000000, 0.0000749900000000, 0.0017360400000000 ] - [ 0.0000000000000000, 0.0000211400000000, 0.0007108700000000 ] - [ -0.0000211400000000, 0.0000000000000000, 0.0007108700000000 ] - [ 0.0000211400000000, 0.0000000000000000, 0.0007108700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005543400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0104933300000000 ] - [ 0.0015210300000000, 0.0000000000000000, 0.0001761800000000 ] - [ -0.0015210300000000, 0.0000000000000000, 0.0001761800000000 ] - [ 0.0000000000000000, 0.0015210300000000, 0.0001761800000000 ] - [ 0.0006390000000000, 0.0006390000000000, -0.0000567700000000 ] - [ -0.0006390000000000, 0.0006390000000000, -0.0000567700000000 ] - [ 0.0000000000000000, -0.0015210300000000, 0.0001761800000000 ] - [ 0.0006390000000000, -0.0006390000000000, -0.0000567700000000 ] - [ -0.0006390000000000, -0.0006390000000000, -0.0000567700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0111978200000000 ] - [ -0.0012424100000000, 0.0000000000000000, 0.0004269800000000 ] - [ 0.0012424100000000, 0.0000000000000000, 0.0004269800000000 ] - [ 0.0000000000000000, -0.0012424100000000, 0.0004269800000000 ] - [ -0.0005358900000000, -0.0005358900000000, 0.0001642500000000 ] - [ 0.0005358900000000, -0.0005358900000000, 0.0001642500000000 ] - [ 0.0000000000000000, 0.0012424100000000, 0.0004269800000000 ] - [ -0.0005358900000000, 0.0005358900000000, 0.0001642500000000 ] - [ 0.0005358900000000, 0.0005358900000000, 0.0001642500000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0061339400000000, 0.0018634700000000, -0.0014214100000000 ] - [ -0.0032835500000000, 0.0000172400000000, -0.0014978500000000 ] - [ 0.0058115900000000, -0.0015147200000000, -0.0015317200000000 ] - [ 0.0009109000000000, 0.0000000000000000, -0.0015140500000000 ] - [ -0.0017599200000000, 0.0000000000000000, -0.0014932400000000 ] - [ 0.0008542800000000, 0.0000000000000000, -0.0014821000000000 ] - [ 0.0061339400000000, -0.0018634700000000, -0.0014214100000000 ] - [ -0.0032835500000000, -0.0000172400000000, -0.0014978500000000 ] - [ 0.0058115900000000, 0.0015147200000000, -0.0015317200000000 ] - [ 0.0002655500000000, -0.0000129900000000, -0.0014208700000000 ] - [ -0.0004487400000000, 0.0000260500000000, -0.0014972700000000 ] - [ 0.0002067200000000, 0.0000692900000000, -0.0015740700000000 ] - [ 0.0001905400000000, 0.0000000000000000, -0.0014761900000000 ] - [ -0.0003265100000000, 0.0000000000000000, -0.0014932200000000 ] - [ 0.0001358400000000, 0.0000000000000000, -0.0015186600000000 ] - [ 0.0002655500000000, 0.0000129900000000, -0.0014208700000000 ] - [ -0.0004487400000000, -0.0000260500000000, -0.0014972700000000 ] - [ 0.0002067200000000, -0.0000692900000000, -0.0015740700000000 ] - [ 0.0013885800000000, 0.0000000000000000, 0.0014404600000000 ] - [ -0.0015788300000000, 0.0000000000000000, -0.0000382600000000 ] - [ -0.0015242000000000, 0.0000000000000000, 0.0030181300000000 ] - [ 0.0014369800000000, -0.0000252100000000, 0.0014965400000000 ] - [ -0.0007456200000000, -0.0005018600000000, 0.0008547900000000 ] - [ -0.0006938800000000, 0.0004456500000000, 0.0021389500000000 ] - [ 0.0014369800000000, 0.0000252100000000, 0.0014965400000000 ] - [ -0.0007456200000000, 0.0005018600000000, 0.0008547900000000 ] - [ -0.0006938800000000, -0.0004456500000000, 0.0021389500000000 ] - [ 0.0037048200000000, 0.0000000000000000, 0.0014624100000000 ] - [ -0.0008906400000000, 0.0000000000000000, 0.0027388400000000 ] - [ -0.0008403500000000, 0.0000000000000000, 0.0002653500000000 ] - [ 0.0009841300000000, -0.0000256300000000, 0.0014970900000000 ] - [ -0.0005285500000000, -0.0003180800000000, 0.0020327700000000 ] - [ -0.0004773500000000, 0.0002634100000000, 0.0009635100000000 ] - [ 0.0009841300000000, 0.0000256300000000, 0.0014970900000000 ] - [ -0.0005285500000000, 0.0003180800000000, 0.0020327700000000 ] - [ -0.0004773500000000, -0.0002634100000000, 0.0009635100000000 ] - [ 0.0037048200000000, 0.0000000000000000, -0.0014624100000000 ] - [ -0.0008906400000000, 0.0000000000000000, -0.0027388400000000 ] - [ -0.0008403500000000, 0.0000000000000000, -0.0002653500000000 ] - [ 0.0009841300000000, -0.0000256300000000, -0.0014970900000000 ] - [ -0.0005285500000000, -0.0003180800000000, -0.0020327700000000 ] - [ -0.0004773500000000, 0.0002634100000000, -0.0009635100000000 ] - [ 0.0009841300000000, 0.0000256300000000, -0.0014970900000000 ] - [ -0.0005285500000000, 0.0003180800000000, -0.0020327700000000 ] - [ -0.0004773500000000, -0.0002634100000000, -0.0009635100000000 ] - [ 0.0013885800000000, 0.0000000000000000, -0.0014404600000000 ] - [ -0.0015788300000000, 0.0000000000000000, 0.0000382600000000 ] - [ -0.0015242000000000, 0.0000000000000000, -0.0030181300000000 ] - [ 0.0014369800000000, -0.0000252100000000, -0.0014965400000000 ] - [ -0.0007456200000000, -0.0005018600000000, -0.0008547900000000 ] - [ -0.0006938800000000, 0.0004456500000000, -0.0021389500000000 ] - [ 0.0014369800000000, 0.0000252100000000, -0.0014965400000000 ] - [ -0.0007456200000000, 0.0005018600000000, -0.0008547900000000 ] - [ -0.0006938800000000, -0.0004456500000000, -0.0021389500000000 ] - [ 0.0002655500000000, -0.0000129900000000, 0.0014208700000000 ] - [ -0.0004487400000000, 0.0000260500000000, 0.0014972700000000 ] - [ 0.0002067200000000, 0.0000692900000000, 0.0015740700000000 ] - [ 0.0001905400000000, 0.0000000000000000, 0.0014761900000000 ] - [ -0.0003265100000000, 0.0000000000000000, 0.0014932200000000 ] - [ 0.0001358400000000, 0.0000000000000000, 0.0015186600000000 ] - [ 0.0002655500000000, 0.0000129900000000, 0.0014208700000000 ] - [ -0.0004487400000000, -0.0000260500000000, 0.0014972700000000 ] - [ 0.0002067200000000, -0.0000692900000000, 0.0015740700000000 ] - [ 0.0061339400000000, 0.0018634700000000, 0.0014214100000000 ] - [ -0.0032835500000000, 0.0000172400000000, 0.0014978500000000 ] - [ 0.0058115900000000, -0.0015147200000000, 0.0015317200000000 ] - [ 0.0009109000000000, 0.0000000000000000, 0.0015140500000000 ] - [ -0.0017599200000000, 0.0000000000000000, 0.0014932400000000 ] - [ 0.0008542800000000, 0.0000000000000000, 0.0014821000000000 ] - [ 0.0061339400000000, -0.0018634700000000, 0.0014214100000000 ] - [ -0.0032835500000000, -0.0000172400000000, 0.0014978500000000 ] - [ 0.0058115900000000, 0.0015147200000000, 0.0015317200000000 ] - [ -0.0804699700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0210554700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0208414700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0099216100000000, -0.0000346300000000, 0.0000000000000000 ] - [ 0.0048775400000000, 0.0038403500000000, 0.0000000000000000 ] - [ 0.0048743400000000, -0.0038202300000000, 0.0000000000000000 ] - [ -0.0099216100000000, 0.0000346300000000, 0.0000000000000000 ] - [ 0.0048775400000000, -0.0038403500000000, 0.0000000000000000 ] - [ 0.0048743400000000, 0.0038202300000000, 0.0000000000000000 ] - [ -0.0006147200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003609900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003675500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005633700000000, -0.0000013800000000, 0.0000000000000000 ] - [ 0.0002792500000000, 0.0000967800000000, 0.0000000000000000 ] - [ 0.0002812800000000, -0.0000952900000000, 0.0000000000000000 ] - [ -0.0005633700000000, 0.0000013800000000, 0.0000000000000000 ] - [ 0.0002792500000000, -0.0000967800000000, 0.0000000000000000 ] - [ 0.0002812800000000, 0.0000952900000000, 0.0000000000000000 ] - [ -0.0007827500000000, 0.0014675400000000, 0.0052163700000000 ] - [ 0.0024456700000000, 0.0000038300000000, 0.0000046700000000 ] - [ -0.0007569000000000, -0.0014691300000000, -0.0052025100000000 ] - [ -0.0007234500000000, 0.0000000000000000, 0.0006984200000000 ] - [ 0.0014454900000000, 0.0000000000000000, 0.0000007000000000 ] - [ -0.0007188400000000, 0.0000000000000000, -0.0006978000000000 ] - [ -0.0007827500000000, -0.0014675400000000, 0.0052163700000000 ] - [ 0.0024456700000000, -0.0000038300000000, 0.0000046700000000 ] - [ -0.0007569000000000, 0.0014691300000000, -0.0052025100000000 ] - [ -0.0007827500000000, 0.0014675400000000, -0.0052163700000000 ] - [ 0.0024456700000000, 0.0000038300000000, -0.0000046700000000 ] - [ -0.0007569000000000, -0.0014691300000000, 0.0052025100000000 ] - [ -0.0007234500000000, 0.0000000000000000, -0.0006984200000000 ] - [ 0.0014454900000000, 0.0000000000000000, -0.0000007000000000 ] - [ -0.0007188400000000, 0.0000000000000000, 0.0006978000000000 ] - [ -0.0007827500000000, -0.0014675400000000, -0.0052163700000000 ] - [ 0.0024456700000000, -0.0000038300000000, -0.0000046700000000 ] - [ -0.0007569000000000, 0.0014691300000000, 0.0052025100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009884200000000, 0.0009884200000000, 0.0034866800000000 ] - [ 0.0000000000000000, 0.0000432500000000, -0.0007059000000000 ] - [ -0.0009884200000000, 0.0009884200000000, 0.0034866800000000 ] - [ 0.0000432500000000, 0.0000000000000000, -0.0007059000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009061500000000 ] - [ -0.0000432500000000, 0.0000000000000000, -0.0007059000000000 ] - [ 0.0009884200000000, -0.0009884200000000, 0.0034866800000000 ] - [ 0.0000000000000000, -0.0000432500000000, -0.0007059000000000 ] - [ -0.0009884200000000, -0.0009884200000000, 0.0034866800000000 ] - [ 0.0001862300000000, 0.0001862300000000, -0.0032354500000000 ] - [ 0.0000000000000000, 0.0000530900000000, -0.0022113800000000 ] - [ -0.0001862300000000, 0.0001862300000000, -0.0032354500000000 ] - [ 0.0000530900000000, 0.0000000000000000, -0.0022113800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020463400000000 ] - [ -0.0000530900000000, 0.0000000000000000, -0.0022113800000000 ] - [ 0.0001862300000000, -0.0001862300000000, -0.0032354500000000 ] - [ 0.0000000000000000, -0.0000530900000000, -0.0022113800000000 ] - [ -0.0001862300000000, -0.0001862300000000, -0.0032354500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127903400000000 ] - [ -0.0015364800000000, 0.0000000000000000, 0.0013298700000000 ] - [ 0.0015364800000000, 0.0000000000000000, 0.0013298700000000 ] - [ 0.0000000000000000, -0.0015364800000000, 0.0013298700000000 ] - [ -0.0004735800000000, -0.0004735800000000, 0.0015669700000000 ] - [ 0.0004735800000000, -0.0004735800000000, 0.0015669700000000 ] - [ 0.0000000000000000, 0.0015364800000000, 0.0013298700000000 ] - [ -0.0004735800000000, 0.0004735800000000, 0.0015669700000000 ] - [ 0.0004735800000000, 0.0004735800000000, 0.0015669700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0096672600000000 ] - [ 0.0008883800000000, 0.0000000000000000, 0.0010628900000000 ] - [ -0.0008883800000000, 0.0000000000000000, 0.0010628900000000 ] - [ 0.0000000000000000, 0.0008883800000000, 0.0010628900000000 ] - [ 0.0004640600000000, 0.0004640600000000, 0.0013210700000000 ] - [ -0.0004640600000000, 0.0004640600000000, 0.0013210700000000 ] - [ 0.0000000000000000, -0.0008883800000000, 0.0010628900000000 ] - [ 0.0004640600000000, -0.0004640600000000, 0.0013210700000000 ] - [ -0.0004640600000000, -0.0004640600000000, 0.0013210700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0126752700000000 ] - [ -0.0009469700000000, 0.0000000000000000, -0.0019183600000000 ] - [ 0.0009469700000000, 0.0000000000000000, -0.0019183600000000 ] - [ 0.0000000000000000, -0.0009469700000000, -0.0019183600000000 ] - [ -0.0005217700000000, -0.0005217700000000, -0.0016573800000000 ] - [ 0.0005217700000000, -0.0005217700000000, -0.0016573800000000 ] - [ 0.0000000000000000, 0.0009469700000000, -0.0019183600000000 ] - [ -0.0005217700000000, 0.0005217700000000, -0.0016573800000000 ] - [ 0.0005217700000000, 0.0005217700000000, -0.0016573800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0090193000000000 ] - [ 0.0014696900000000, 0.0000000000000000, -0.0016689000000000 ] - [ -0.0014696900000000, 0.0000000000000000, -0.0016689000000000 ] - [ 0.0000000000000000, 0.0014696900000000, -0.0016689000000000 ] - [ 0.0004174400000000, 0.0004174400000000, -0.0014350000000000 ] - [ -0.0004174400000000, 0.0004174400000000, -0.0014350000000000 ] - [ 0.0000000000000000, -0.0014696900000000, -0.0016689000000000 ] - [ 0.0004174400000000, -0.0004174400000000, -0.0014350000000000 ] - [ -0.0004174400000000, -0.0004174400000000, -0.0014350000000000 ] - [ -0.0001356400000000, -0.0001356400000000, -0.0002433600000000 ] - [ 0.0000000000000000, -0.0000003700000000, 0.0007823100000000 ] - [ 0.0001356400000000, -0.0001356400000000, -0.0002433600000000 ] - [ -0.0000003700000000, 0.0000000000000000, 0.0007823100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009422200000000 ] - [ 0.0000003700000000, 0.0000000000000000, 0.0007823100000000 ] - [ -0.0001356400000000, 0.0001356400000000, -0.0002433600000000 ] - [ 0.0000000000000000, 0.0000003700000000, 0.0007823100000000 ] - [ 0.0001356400000000, 0.0001356400000000, -0.0002433600000000 ] - [ -0.0008831800000000, -0.0008831800000000, 0.0064870300000000 ] - [ 0.0000000000000000, 0.0000124900000000, 0.0022853100000000 ] - [ 0.0008831800000000, -0.0008831800000000, 0.0064870300000000 ] - [ 0.0000124900000000, 0.0000000000000000, 0.0022853100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020695600000000 ] - [ -0.0000124900000000, 0.0000000000000000, 0.0022853100000000 ] - [ -0.0008831800000000, 0.0008831800000000, 0.0064870300000000 ] - [ 0.0000000000000000, -0.0000124900000000, 0.0022853100000000 ] - [ 0.0008831800000000, 0.0008831800000000, 0.0064870300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0403695700000000 ] - [ -0.0000396800000000, 0.0000000000000000, -0.0054744700000000 ] - [ 0.0000396800000000, 0.0000000000000000, -0.0054744700000000 ] - [ 0.0000000000000000, -0.0000396800000000, -0.0054744700000000 ] - [ -0.0000079500000000, -0.0000079500000000, -0.0016806500000000 ] - [ 0.0000079500000000, -0.0000079500000000, -0.0016806500000000 ] - [ 0.0000000000000000, 0.0000396800000000, -0.0054744700000000 ] - [ -0.0000079500000000, 0.0000079500000000, -0.0016806500000000 ] - [ 0.0000079500000000, 0.0000079500000000, -0.0016806500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083458900000000 ] - [ 0.0000033300000000, 0.0000000000000000, 0.0021202500000000 ] - [ -0.0000033300000000, 0.0000000000000000, 0.0021202500000000 ] - [ 0.0000000000000000, 0.0000033300000000, 0.0021202500000000 ] - [ 0.0000023400000000, 0.0000023400000000, 0.0012779300000000 ] - [ -0.0000023400000000, 0.0000023400000000, 0.0012779300000000 ] - [ 0.0000000000000000, -0.0000033300000000, 0.0021202500000000 ] - [ 0.0000023400000000, -0.0000023400000000, 0.0012779300000000 ] - [ -0.0000023400000000, -0.0000023400000000, 0.0012779300000000 ] - [ 0.0052367700000000, 0.0052367700000000, 0.0031974600000000 ] - [ 0.0000000000000000, 0.0006992800000000, 0.0001189700000000 ] - [ -0.0052367700000000, 0.0052367700000000, 0.0031974600000000 ] - [ 0.0006992800000000, 0.0000000000000000, 0.0001189700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000064800000000 ] - [ -0.0006992800000000, 0.0000000000000000, 0.0001189700000000 ] - [ 0.0052367700000000, -0.0052367700000000, 0.0031974600000000 ] - [ 0.0000000000000000, -0.0006992800000000, 0.0001189700000000 ] - [ -0.0052367700000000, -0.0052367700000000, 0.0031974600000000 ] - [ -0.0051836300000000, -0.0051836300000000, 0.0031902000000000 ] - [ 0.0000000000000000, -0.0006959000000000, 0.0001292500000000 ] - [ 0.0051836300000000, -0.0051836300000000, 0.0031902000000000 ] - [ -0.0006959000000000, 0.0000000000000000, 0.0001292500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000024500000000 ] - [ 0.0006959000000000, 0.0000000000000000, 0.0001292500000000 ] - [ -0.0051836300000000, 0.0051836300000000, 0.0031902000000000 ] - [ 0.0000000000000000, 0.0006959000000000, 0.0001292500000000 ] - [ 0.0051836300000000, 0.0051836300000000, 0.0031902000000000 ]