# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64362934-6406-414a-a36e-a5bc4826098f/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 HoSbPt / F-43m (216) / materials id 16376](https://mdr.nims.go.jp/datasets/b1247d49-533f-49d2-b9ea-3b7e353c9127) ## 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: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.248742550000000, 3.248742550000000 ] # a - [ 3.248742550000000, 0.000000000000000, 3.248742550000000 ] # b - [ 3.248742550000000, 3.248742550000000, 0.000000000000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Ho # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 - symbol: Pt # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.153905701145817, 0.153905701145817, 0.153905701145817 ] # a* - [ 0.153905701145817, -0.153905701145817, 0.153905701145817 ] # b* - [ 0.153905701145817, 0.153905701145817, -0.153905701145817 ] # c*unit_cell: lattice: - [ 6.497485100000000, -0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.497485100000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 6.497485100000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Pt # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 9supercell: lattice: - [ 12.994970199999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.994970199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.994970199999999 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Ho # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 33 - symbol: Pt # 65 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 66 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 67 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 68 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 69 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 70 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 71 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 72 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 73 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 74 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 75 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 76 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 77 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 78 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 79 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 80 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 81 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 82 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 83 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 84 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 85 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 86 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 87 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 88 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 89 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 90 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 91 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 92 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 93 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 94 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 95 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 96 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65born_effective_charge:- # 1 (Sb) - [ 0.056189510000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.056189510000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.056189510000000 ]- # 2 (Ho) - [ -1.054721640000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.054721640000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.054721640000000 ]- # 3 (Pt) - [ 0.998532130000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.998532130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.998532130000000 ]dielectric_constant: - [ 169.339247059999991, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 169.339247059999991, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 169.339247059999991 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0881611300000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0002833300000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000769200000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0001993500000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000769200000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0001993500000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0003295300000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0001007200000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0003782700000000, -0.0000196000000000, -0.0000196000000000 ] - [ -0.0000419700000000, -0.0000344700000000, -0.0000344700000000 ] - [ 0.0003738600000000, -0.0000135800000000, 0.0000135800000000 ] - [ -0.0000434200000000, -0.0000353400000000, 0.0000353400000000 ] - [ 0.0003738600000000, 0.0000135800000000, -0.0000135800000000 ] - [ -0.0000434200000000, 0.0000353400000000, -0.0000353400000000 ] - [ 0.0003782700000000, 0.0000196000000000, 0.0000196000000000 ] - [ -0.0000419700000000, 0.0000344700000000, 0.0000344700000000 ] - [ 0.0018431400000000, 0.0000099700000000, 0.0014389900000000 ] - [ 0.0018299700000000, 0.0000215800000000, -0.0014267700000000 ] - [ 0.0000513200000000, 0.0000362600000000, -0.0001660600000000 ] - [ 0.0000520500000000, 0.0000353100000000, 0.0001677800000000 ] - [ 0.0018431400000000, -0.0000099700000000, -0.0014389900000000 ] - [ 0.0018299700000000, -0.0000215800000000, 0.0014267700000000 ] - [ 0.0000513200000000, -0.0000362600000000, 0.0001660600000000 ] - [ 0.0000520500000000, -0.0000353100000000, -0.0001677800000000 ] - [ 0.0018431400000000, 0.0014389900000000, 0.0000099700000000 ] - [ 0.0018299700000000, -0.0014267700000000, 0.0000215800000000 ] - [ 0.0018431400000000, -0.0014389900000000, -0.0000099700000000 ] - [ 0.0018299700000000, 0.0014267700000000, -0.0000215800000000 ] - [ 0.0000513200000000, -0.0001660600000000, 0.0000362600000000 ] - [ 0.0000520500000000, 0.0001677800000000, 0.0000353100000000 ] - [ 0.0000513200000000, 0.0001660600000000, -0.0000362600000000 ] - [ 0.0000520500000000, -0.0001677800000000, -0.0000353100000000 ] - [ -0.0021263300000000, -0.0000458600000000, -0.0020582600000000 ] - [ 0.0000706800000000, -0.0000012700000000, 0.0000528100000000 ] - [ -0.0021263300000000, 0.0000458600000000, 0.0020582600000000 ] - [ 0.0000706800000000, 0.0000012700000000, -0.0000528100000000 ] - [ 0.0001436600000000, 0.0000002300000000, 0.0004670400000000 ] - [ 0.0000291600000000, 0.0000013500000000, -0.0000815800000000 ] - [ 0.0001436600000000, -0.0000002300000000, -0.0004670400000000 ] - [ 0.0000291600000000, -0.0000013500000000, 0.0000815800000000 ] - [ -0.0021263300000000, -0.0020582600000000, -0.0000458600000000 ] - [ 0.0000706800000000, 0.0000528100000000, -0.0000012700000000 ] - [ 0.0001436600000000, 0.0004670400000000, 0.0000002300000000 ] - [ 0.0000291600000000, -0.0000815800000000, 0.0000013500000000 ] - [ -0.0021263300000000, 0.0020582600000000, 0.0000458600000000 ] - [ 0.0000706800000000, -0.0000528100000000, 0.0000012700000000 ] - [ 0.0001436600000000, -0.0004670400000000, -0.0000002300000000 ] - [ 0.0000291600000000, 0.0000815800000000, -0.0000013500000000 ] - [ 0.0016022200000000, 0.0017524800000000, 0.0017524800000000 ] - [ -0.0003378400000000, -0.0000925600000000, -0.0000925600000000 ] - [ -0.0003391500000000, -0.0000919700000000, 0.0000919700000000 ] - [ 0.0016106300000000, 0.0017518800000000, -0.0017518800000000 ] - [ -0.0003391500000000, 0.0000919700000000, -0.0000919700000000 ] - [ 0.0016106300000000, -0.0017518800000000, 0.0017518800000000 ] - [ 0.0016022200000000, -0.0017524800000000, -0.0017524800000000 ] - [ -0.0003378400000000, 0.0000925600000000, 0.0000925600000000 ] - [ 0.0219629000000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0213297000000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000739100000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000755000000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000739100000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000755000000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0000251200000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0000264700000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0001947500000000, 0.0000189400000000, -0.0000300000000000 ] - [ 0.0001755700000000, 0.0000274100000000, -0.0002234800000000 ] - [ -0.0000460300000000, -0.0000105700000000, 0.0000105700000000 ] - [ -0.0000016100000000, -0.0001240400000000, 0.0001240400000000 ] - [ -0.0002131200000000, 0.0000974400000000, -0.0000974400000000 ] - [ 0.0076872600000000, -0.0055350900000000, 0.0055350900000000 ] - [ -0.0001947500000000, 0.0000300000000000, -0.0000189400000000 ] - [ 0.0001755700000000, 0.0002234800000000, -0.0000274100000000 ] - [ -0.0001947500000000, -0.0000300000000000, 0.0000189400000000 ] - [ 0.0001755700000000, -0.0002234800000000, 0.0000274100000000 ] - [ -0.0002131200000000, -0.0000974400000000, 0.0000974400000000 ] - [ 0.0076872600000000, 0.0055350900000000, -0.0055350900000000 ] - [ -0.0000460300000000, 0.0000105700000000, -0.0000105700000000 ] - [ -0.0000016100000000, 0.0001240400000000, -0.0001240400000000 ] - [ -0.0001947500000000, -0.0000189400000000, 0.0000300000000000 ] - [ 0.0001755700000000, -0.0000274100000000, 0.0002234800000000 ] - [ 0.0079232800000000, 0.0058629100000000, 0.0058629100000000 ] - [ -0.0002125000000000, -0.0000917700000000, -0.0000917700000000 ] - [ 0.0001764900000000, -0.0002217600000000, -0.0000257500000000 ] - [ -0.0001937800000000, -0.0000298000000000, -0.0000154200000000 ] - [ 0.0001764900000000, -0.0000257500000000, -0.0002217600000000 ] - [ -0.0001937800000000, -0.0000154200000000, -0.0000298000000000 ] - [ -0.0000003100000000, 0.0001241700000000, 0.0001241700000000 ] - [ -0.0000467800000000, 0.0000095400000000, 0.0000095400000000 ] - [ -0.0000003100000000, -0.0001241700000000, -0.0001241700000000 ] - [ -0.0000467800000000, -0.0000095400000000, -0.0000095400000000 ] - [ 0.0001764900000000, 0.0000257500000000, 0.0002217600000000 ] - [ -0.0001937800000000, 0.0000154200000000, 0.0000298000000000 ] - [ 0.0001764900000000, 0.0002217600000000, 0.0000257500000000 ] - [ -0.0001937800000000, 0.0000298000000000, 0.0000154200000000 ] - [ 0.0079232800000000, -0.0058629100000000, -0.0058629100000000 ] - [ -0.0002125000000000, 0.0000917700000000, 0.0000917700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021236900000000, 0.0000292000000000, -0.0020557800000000 ] - [ 0.0000726100000000, -0.0000004900000000, 0.0004658300000000 ] - [ -0.0021236900000000, -0.0000292000000000, 0.0020557800000000 ] - [ 0.0000726100000000, 0.0000004900000000, -0.0004658300000000 ] - [ 0.0001472400000000, -0.0000017500000000, 0.0000516500000000 ] - [ 0.0000303700000000, -0.0000008300000000, -0.0000812500000000 ] - [ 0.0001472400000000, 0.0000017500000000, -0.0000516500000000 ] - [ 0.0000303700000000, 0.0000008300000000, 0.0000812500000000 ] - [ -0.0021236900000000, 0.0020557800000000, -0.0000292000000000 ] - [ 0.0000726100000000, -0.0004658300000000, 0.0000004900000000 ] - [ 0.0001472400000000, -0.0000516500000000, 0.0000017500000000 ] - [ 0.0000303700000000, 0.0000812500000000, 0.0000008300000000 ] - [ -0.0021236900000000, -0.0020557800000000, 0.0000292000000000 ] - [ 0.0000726100000000, 0.0004658300000000, -0.0000004900000000 ] - [ 0.0001472400000000, 0.0000516500000000, -0.0000017500000000 ] - [ 0.0000303700000000, -0.0000812500000000, -0.0000008300000000 ] - [ 0.0016070700000000, -0.0017616400000000, 0.0017616400000000 ] - [ -0.0003389100000000, 0.0000928900000000, -0.0000928900000000 ] - [ -0.0003402600000000, 0.0000935200000000, 0.0000935200000000 ] - [ 0.0015988700000000, -0.0017442200000000, -0.0017442200000000 ] - [ -0.0003402600000000, -0.0000935200000000, -0.0000935200000000 ] - [ 0.0015988700000000, 0.0017442200000000, 0.0017442200000000 ] - [ 0.0016070700000000, 0.0017616400000000, -0.0017616400000000 ] - [ -0.0003389100000000, -0.0000928900000000, 0.0000928900000000 ] - [ 0.0219824200000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0213033000000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0000737800000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0000748800000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0000737800000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0000748800000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000268500000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000275300000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.1028675900000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0006275500000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0005350000000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000682800000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0005350000000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000682800000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000596700000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0000005300000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0003700200000000, -0.0008606100000000, 0.0008606100000000 ] - [ -0.0000140000000000, -0.0001621500000000, 0.0001621500000000 ] - [ 0.0003626800000000, -0.0008702500000000, -0.0008702500000000 ] - [ -0.0000142300000000, -0.0001641200000000, -0.0001641200000000 ] - [ 0.0003626800000000, 0.0008702500000000, 0.0008702500000000 ] - [ -0.0000142300000000, 0.0001641200000000, 0.0001641200000000 ] - [ 0.0003700200000000, 0.0008606100000000, -0.0008606100000000 ] - [ -0.0000140000000000, 0.0001621500000000, -0.0001621500000000 ] - [ 0.0010714100000000, 0.0008715800000000, 0.0032901900000000 ] - [ 0.0010686400000000, 0.0008607600000000, -0.0032695700000000 ] - [ 0.0001757400000000, 0.0001628100000000, 0.0001206500000000 ] - [ 0.0001763000000000, 0.0001625700000000, -0.0001210700000000 ] - [ 0.0010714100000000, -0.0008715800000000, -0.0032901900000000 ] - [ 0.0010686400000000, -0.0008607600000000, 0.0032695700000000 ] - [ 0.0001757400000000, -0.0001628100000000, -0.0001206500000000 ] - [ 0.0001763000000000, -0.0001625700000000, 0.0001210700000000 ] - [ 0.0010714100000000, -0.0032901900000000, -0.0008715800000000 ] - [ 0.0010686400000000, 0.0032695700000000, -0.0008607600000000 ] - [ 0.0010714100000000, 0.0032901900000000, 0.0008715800000000 ] - [ 0.0010686400000000, -0.0032695700000000, 0.0008607600000000 ] - [ 0.0001757400000000, -0.0001206500000000, -0.0001628100000000 ] - [ 0.0001763000000000, 0.0001210700000000, -0.0001625700000000 ] - [ 0.0001757400000000, 0.0001206500000000, 0.0001628100000000 ] - [ 0.0001763000000000, -0.0001210700000000, 0.0001625700000000 ] - [ -0.0001020200000000, 0.0003831300000000, 0.0000103700000000 ] - [ 0.0001702300000000, -0.0004430800000000, 0.0001915000000000 ] - [ -0.0000231800000000, -0.0000249700000000, -0.0000249700000000 ] - [ -0.0003020100000000, -0.0002092600000000, -0.0002092600000000 ] - [ -0.0008143200000000, 0.0002961100000000, 0.0002961100000000 ] - [ 0.0131172600000000, 0.0090642300000000, 0.0090642300000000 ] - [ -0.0001020200000000, 0.0000103700000000, 0.0003831300000000 ] - [ 0.0001702300000000, 0.0001915000000000, -0.0004430800000000 ] - [ -0.0008143200000000, -0.0002961100000000, -0.0002961100000000 ] - [ 0.0131172600000000, -0.0090642300000000, -0.0090642300000000 ] - [ -0.0001020200000000, -0.0000103700000000, -0.0003831300000000 ] - [ 0.0001702300000000, -0.0001915000000000, 0.0004430800000000 ] - [ -0.0001020200000000, -0.0003831300000000, -0.0000103700000000 ] - [ 0.0001702300000000, 0.0004430800000000, -0.0001915000000000 ] - [ -0.0000231800000000, 0.0000249700000000, 0.0000249700000000 ] - [ -0.0003020100000000, 0.0002092600000000, 0.0002092600000000 ] - [ 0.0133349000000000, -0.0094128300000000, 0.0094128300000000 ] - [ -0.0008198000000000, -0.0002946500000000, 0.0002946500000000 ] - [ 0.0001782500000000, -0.0001888700000000, -0.0004413800000000 ] - [ -0.0001033100000000, -0.0000090300000000, 0.0003813600000000 ] - [ 0.0001782500000000, 0.0004413800000000, 0.0001888700000000 ] - [ -0.0001033100000000, -0.0003813600000000, 0.0000090300000000 ] - [ -0.0003049600000000, 0.0002125300000000, -0.0002125300000000 ] - [ -0.0000240900000000, 0.0000284100000000, -0.0000284100000000 ] - [ 0.0001782500000000, -0.0004413800000000, -0.0001888700000000 ] - [ -0.0001033100000000, 0.0003813600000000, -0.0000090300000000 ] - [ -0.0003049600000000, -0.0002125300000000, 0.0002125300000000 ] - [ -0.0000240900000000, -0.0000284100000000, 0.0000284100000000 ] - [ 0.0133349000000000, 0.0094128300000000, -0.0094128300000000 ] - [ -0.0008198000000000, 0.0002946500000000, -0.0002946500000000 ] - [ 0.0001782500000000, 0.0001888700000000, 0.0004413800000000 ] - [ -0.0001033100000000, 0.0000090300000000, -0.0003813600000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001949400000000, -0.0001251300000000, -0.0000303700000000 ] - [ 0.0001767000000000, 0.0000272200000000, -0.0000977900000000 ] - [ -0.0000458500000000, -0.0000115900000000, 0.0000115900000000 ] - [ -0.0000010100000000, 0.0000171400000000, -0.0000171400000000 ] - [ -0.0002088400000000, 0.0002236900000000, -0.0002236900000000 ] - [ 0.0079429600000000, -0.0058456900000000, 0.0058456900000000 ] - [ -0.0001949400000000, 0.0000303700000000, 0.0001251300000000 ] - [ 0.0001767000000000, 0.0000977900000000, -0.0000272200000000 ] - [ -0.0002088400000000, -0.0002236900000000, 0.0002236900000000 ] - [ 0.0079429600000000, 0.0058456900000000, -0.0058456900000000 ] - [ -0.0001949400000000, -0.0000303700000000, -0.0001251300000000 ] - [ 0.0001767000000000, -0.0000977900000000, 0.0000272200000000 ] - [ -0.0001949400000000, 0.0001251300000000, 0.0000303700000000 ] - [ 0.0001767000000000, -0.0000272200000000, 0.0000977900000000 ] - [ -0.0000458500000000, 0.0000115900000000, -0.0000115900000000 ] - [ -0.0000010100000000, -0.0000171400000000, 0.0000171400000000 ] - [ 0.0076686200000000, 0.0055548000000000, 0.0055548000000000 ] - [ -0.0002140000000000, -0.0002249100000000, -0.0002249100000000 ] - [ 0.0001744200000000, -0.0000922500000000, -0.0000276100000000 ] - [ -0.0001971500000000, -0.0000313900000000, 0.0001250300000000 ] - [ 0.0001744200000000, -0.0000276100000000, -0.0000922500000000 ] - [ -0.0001971500000000, 0.0001250300000000, -0.0000313900000000 ] - [ -0.0000007400000000, -0.0000184500000000, -0.0000184500000000 ] - [ -0.0000462200000000, 0.0000100700000000, 0.0000100700000000 ] - [ 0.0001744200000000, 0.0000276100000000, 0.0000922500000000 ] - [ -0.0001971500000000, -0.0001250300000000, 0.0000313900000000 ] - [ -0.0000007400000000, 0.0000184500000000, 0.0000184500000000 ] - [ -0.0000462200000000, -0.0000100700000000, -0.0000100700000000 ] - [ 0.0076686200000000, -0.0055548000000000, -0.0055548000000000 ] - [ -0.0002140000000000, 0.0002249100000000, 0.0002249100000000 ] - [ 0.0001744200000000, 0.0000922500000000, 0.0000276100000000 ] - [ -0.0001971500000000, 0.0000313900000000, -0.0001250300000000 ] - [ -0.0000986700000000, -0.0002102600000000, 0.0000116300000000 ] - [ 0.0001760800000000, -0.0004394300000000, 0.0002973500000000 ] - [ -0.0000225900000000, -0.0000259400000000, -0.0000259400000000 ] - [ -0.0003037500000000, 0.0003828800000000, 0.0003828800000000 ] - [ -0.0008124300000000, 0.0001929200000000, 0.0001929200000000 ] - [ 0.0133599300000000, 0.0093468000000000, 0.0093468000000000 ] - [ -0.0000986700000000, 0.0000116300000000, -0.0002102600000000 ] - [ 0.0001760800000000, 0.0002973500000000, -0.0004394300000000 ] - [ -0.0008124300000000, -0.0001929200000000, -0.0001929200000000 ] - [ 0.0133599300000000, -0.0093468000000000, -0.0093468000000000 ] - [ -0.0000986700000000, -0.0000116300000000, 0.0002102600000000 ] - [ 0.0001760800000000, -0.0002973500000000, 0.0004394300000000 ] - [ -0.0000986700000000, 0.0002102600000000, -0.0000116300000000 ] - [ 0.0001760800000000, 0.0004394300000000, -0.0002973500000000 ] - [ -0.0000225900000000, 0.0000259400000000, 0.0000259400000000 ] - [ -0.0003037500000000, -0.0003828800000000, -0.0003828800000000 ] - [ 0.0130943300000000, -0.0091287300000000, 0.0091287300000000 ] - [ -0.0008232300000000, -0.0001878300000000, 0.0001878300000000 ] - [ 0.0001713800000000, -0.0002931800000000, -0.0004445100000000 ] - [ -0.0001053200000000, -0.0000089500000000, -0.0002130000000000 ] - [ 0.0001713800000000, 0.0004445100000000, 0.0002931800000000 ] - [ -0.0001053200000000, 0.0002130000000000, 0.0000089500000000 ] - [ -0.0003021900000000, -0.0003807300000000, 0.0003807300000000 ] - [ -0.0000251100000000, 0.0000278200000000, -0.0000278200000000 ] - [ 0.0001713800000000, -0.0004445100000000, -0.0002931800000000 ] - [ -0.0001053200000000, -0.0002130000000000, -0.0000089500000000 ] - [ -0.0003021900000000, 0.0003807300000000, -0.0003807300000000 ] - [ -0.0000251100000000, -0.0000278200000000, 0.0000278200000000 ] - [ 0.0130943300000000, 0.0091287300000000, -0.0091287300000000 ] - [ -0.0008232300000000, 0.0001878300000000, -0.0001878300000000 ] - [ 0.0001713800000000, 0.0002931800000000, 0.0004445100000000 ] - [ -0.0001053200000000, 0.0000089500000000, 0.0002130000000000 ] - [ -0.0781802900000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0011867800000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0002073600000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0004209600000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0002073600000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0004209600000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0003036300000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0000571600000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0018236300000000, -0.0014630400000000, 0.0014630400000000 ] - [ 0.0003300700000000, -0.0000054000000000, 0.0000054000000000 ] - [ -0.0018323000000000, -0.0014703800000000, -0.0014703800000000 ] - [ 0.0003302400000000, -0.0000036300000000, -0.0000036300000000 ] - [ -0.0018323000000000, 0.0014703800000000, 0.0014703800000000 ] - [ 0.0003302400000000, 0.0000036300000000, 0.0000036300000000 ] - [ -0.0018236300000000, 0.0014630400000000, -0.0014630400000000 ] - [ 0.0003300700000000, 0.0000054000000000, -0.0000054000000000 ] - [ 0.0003679700000000, 0.0014776800000000, 0.0007721500000000 ] - [ 0.0003893800000000, 0.0014553900000000, -0.0008039200000000 ] - [ 0.0001047400000000, 0.0000054300000000, 0.0001368900000000 ] - [ 0.0001064600000000, 0.0000042400000000, -0.0001330700000000 ] - [ 0.0003679700000000, -0.0014776800000000, -0.0007721500000000 ] - [ 0.0003893800000000, -0.0014553900000000, 0.0008039200000000 ] - [ 0.0001047400000000, -0.0000054300000000, -0.0001368900000000 ] - [ 0.0001064600000000, -0.0000042400000000, 0.0001330700000000 ] - [ 0.0003679700000000, -0.0007721500000000, -0.0014776800000000 ] - [ 0.0003893800000000, 0.0008039200000000, -0.0014553900000000 ] - [ 0.0003679700000000, 0.0007721500000000, 0.0014776800000000 ] - [ 0.0003893800000000, -0.0008039200000000, 0.0014553900000000 ] - [ 0.0001047400000000, -0.0001368900000000, -0.0000054300000000 ] - [ 0.0001064600000000, 0.0001330700000000, -0.0000042400000000 ] - [ 0.0001047400000000, 0.0001368900000000, 0.0000054300000000 ] - [ 0.0001064600000000, -0.0001330700000000, 0.0000042400000000 ]