# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a25ea9d3-d8a3-4634-b1ec-48189ae13d6e/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 ErSbPt / F-43m (216) / materials id 16329](https://mdr.nims.go.jp/datasets/62e556da-9c1a-4344-9c10-a388f06ee978) ## 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, 3.240611595000000, 3.240611595000000 ] # a - [ 3.240611595000000, 0.000000000000000, 3.240611595000000 ] # b - [ 3.240611595000000, 3.240611595000000, 0.000000000000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Er # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 - symbol: Pt # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.154291862922252, 0.154291862922252, 0.154291862922252 ] # a* - [ 0.154291862922252, -0.154291862922252, 0.154291862922252 ] # b* - [ 0.154291862922252, 0.154291862922252, -0.154291862922252 ] # c*unit_cell: lattice: - [ 6.481223190000000, -0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 6.481223190000000, -0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 6.481223190000000 ] # 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: Er # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Pt # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 9supercell: lattice: - [ 12.962446379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.962446379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.962446379999999 ] # 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: Er # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 33 - symbol: Pt # 65 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 66 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 67 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 68 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 69 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 70 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 71 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 72 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 73 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 74 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 75 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 76 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 77 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 78 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 79 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 80 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 81 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 82 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 83 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 84 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 85 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 86 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 87 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 88 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 89 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 90 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 91 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 92 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 93 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 94 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 95 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 96 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65born_effective_charge:- # 1 (Sb) - [ -0.264817660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.264817660000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.264817660000000 ]- # 2 (Er) - [ -2.631962560000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.631962560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.631962560000000 ]- # 3 (Pt) - [ 2.896780220000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.896780220000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.896780220000000 ]dielectric_constant: - [ 332.264226759999985, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 332.264226759999985, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 332.264226759999985 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0897372600000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0002588300000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000783800000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0002047200000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000783800000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0002047200000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0003437300000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0001069100000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0003430500000000, -0.0000176000000000, -0.0000176000000000 ] - [ -0.0000362500000000, -0.0000379800000000, -0.0000379800000000 ] - [ 0.0003466400000000, -0.0000107000000000, 0.0000107000000000 ] - [ -0.0000467700000000, -0.0000305700000000, 0.0000305700000000 ] - [ 0.0003466400000000, 0.0000107000000000, -0.0000107000000000 ] - [ -0.0000467700000000, 0.0000305700000000, -0.0000305700000000 ] - [ 0.0003430500000000, 0.0000176000000000, 0.0000176000000000 ] - [ -0.0000362500000000, 0.0000379800000000, 0.0000379800000000 ] - [ 0.0018969900000000, 0.0000070700000000, 0.0015009700000000 ] - [ 0.0018841100000000, 0.0000261400000000, -0.0014812300000000 ] - [ 0.0000537400000000, 0.0000371700000000, -0.0001719900000000 ] - [ 0.0000622800000000, 0.0000271300000000, 0.0001762800000000 ] - [ 0.0018969900000000, -0.0000070700000000, -0.0015009700000000 ] - [ 0.0018841100000000, -0.0000261400000000, 0.0014812300000000 ] - [ 0.0000537400000000, -0.0000371700000000, 0.0001719900000000 ] - [ 0.0000622800000000, -0.0000271300000000, -0.0001762800000000 ] - [ 0.0018969900000000, 0.0015009700000000, 0.0000070700000000 ] - [ 0.0018841100000000, -0.0014812300000000, 0.0000261400000000 ] - [ 0.0018969900000000, -0.0015009700000000, -0.0000070700000000 ] - [ 0.0018841100000000, 0.0014812300000000, -0.0000261400000000 ] - [ 0.0000537400000000, -0.0001719900000000, 0.0000371700000000 ] - [ 0.0000622800000000, 0.0001762800000000, 0.0000271300000000 ] - [ 0.0000537400000000, 0.0001719900000000, -0.0000371700000000 ] - [ 0.0000622800000000, -0.0001762800000000, -0.0000271300000000 ] - [ 0.0218738200000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0212388300000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000748400000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000709500000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000748400000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000709500000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0000256500000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0000186300000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0016117700000000, 0.0017543200000000, 0.0017543200000000 ] - [ -0.0003407200000000, -0.0000979400000000, -0.0000979400000000 ] - [ -0.0003422500000000, -0.0000915700000000, 0.0000915700000000 ] - [ 0.0016191200000000, 0.0017535200000000, -0.0017535200000000 ] - [ -0.0003422500000000, 0.0000915700000000, -0.0000915700000000 ] - [ 0.0016191200000000, -0.0017535200000000, 0.0017535200000000 ] - [ 0.0016117700000000, -0.0017543200000000, -0.0017543200000000 ] - [ -0.0003407200000000, 0.0000979400000000, 0.0000979400000000 ] - [ -0.0021759400000000, -0.0020610300000000, -0.0000491600000000 ] - [ 0.0000776400000000, 0.0000490900000000, 0.0000000900000000 ] - [ 0.0001423100000000, 0.0004742500000000, 0.0000047200000000 ] - [ 0.0000384700000000, -0.0000834000000000, -0.0000047800000000 ] - [ -0.0021759400000000, 0.0020610300000000, 0.0000491600000000 ] - [ 0.0000776400000000, -0.0000490900000000, -0.0000000900000000 ] - [ 0.0001423100000000, -0.0004742500000000, -0.0000047200000000 ] - [ 0.0000384700000000, 0.0000834000000000, 0.0000047800000000 ] - [ -0.0021759400000000, -0.0000491600000000, -0.0020610300000000 ] - [ 0.0000776400000000, 0.0000000900000000, 0.0000490900000000 ] - [ -0.0021759400000000, 0.0000491600000000, 0.0020610300000000 ] - [ 0.0000776400000000, -0.0000000900000000, -0.0000490900000000 ] - [ 0.0001423100000000, 0.0000047200000000, 0.0004742500000000 ] - [ 0.0000384700000000, -0.0000047800000000, -0.0000834000000000 ] - [ 0.0001423100000000, -0.0000047200000000, -0.0004742500000000 ] - [ 0.0000384700000000, 0.0000047800000000, 0.0000834000000000 ] - [ 0.0083161300000000, 0.0062611100000000, 0.0062611100000000 ] - [ -0.0002358800000000, -0.0000663400000000, -0.0000663400000000 ] - [ 0.0001806100000000, -0.0002202500000000, -0.0000450900000000 ] - [ -0.0001966700000000, -0.0000303200000000, -0.0000319600000000 ] - [ 0.0001806100000000, -0.0000450900000000, -0.0002202500000000 ] - [ -0.0001966700000000, -0.0000319600000000, -0.0000303200000000 ] - [ -0.0000124900000000, 0.0001171100000000, 0.0001171100000000 ] - [ -0.0000246600000000, 0.0000086900000000, 0.0000086900000000 ] - [ -0.0000124900000000, -0.0001171100000000, -0.0001171100000000 ] - [ -0.0000246600000000, -0.0000086900000000, -0.0000086900000000 ] - [ 0.0001806100000000, 0.0000450900000000, 0.0002202500000000 ] - [ -0.0001966700000000, 0.0000319600000000, 0.0000303200000000 ] - [ 0.0001806100000000, 0.0002202500000000, 0.0000450900000000 ] - [ -0.0001966700000000, 0.0000303200000000, 0.0000319600000000 ] - [ 0.0083161300000000, -0.0062611100000000, -0.0062611100000000 ] - [ -0.0002358800000000, 0.0000663400000000, 0.0000663400000000 ] - [ -0.0001963600000000, -0.0000008600000000, -0.0000198000000000 ] - [ 0.0001768600000000, 0.0000454600000000, -0.0002178200000000 ] - [ -0.0000618000000000, -0.0000187400000000, 0.0000187400000000 ] - [ -0.0000024200000000, -0.0001438100000000, 0.0001438100000000 ] - [ -0.0002318700000000, 0.0000851700000000, -0.0000851700000000 ] - [ 0.0081048700000000, -0.0059331300000000, 0.0059331300000000 ] - [ -0.0001963600000000, 0.0000198000000000, 0.0000008600000000 ] - [ 0.0001768600000000, 0.0002178200000000, -0.0000454600000000 ] - [ -0.0001963600000000, -0.0000198000000000, -0.0000008600000000 ] - [ 0.0001768600000000, -0.0002178200000000, 0.0000454600000000 ] - [ -0.0002318700000000, -0.0000851700000000, 0.0000851700000000 ] - [ 0.0081048700000000, 0.0059331300000000, -0.0059331300000000 ] - [ -0.0000618000000000, 0.0000187400000000, -0.0000187400000000 ] - [ -0.0000024200000000, 0.0001438100000000, -0.0001438100000000 ] - [ -0.0001963600000000, 0.0000008600000000, 0.0000198000000000 ] - [ 0.0001768600000000, -0.0000454600000000, 0.0002178200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0212073800000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0218920700000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0000782400000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0000775100000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0000782400000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0000775100000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0000299000000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0000235800000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0016037000000000, -0.0017441800000000, -0.0017441800000000 ] - [ -0.0003373800000000, 0.0000930100000000, 0.0000930100000000 ] - [ -0.0003456500000000, 0.0000953600000000, -0.0000953600000000 ] - [ 0.0016211100000000, -0.0017588000000000, 0.0017588000000000 ] - [ -0.0003456500000000, -0.0000953600000000, 0.0000953600000000 ] - [ 0.0016211100000000, 0.0017588000000000, -0.0017588000000000 ] - [ 0.0016037000000000, 0.0017441800000000, 0.0017441800000000 ] - [ -0.0003373800000000, -0.0000930100000000, -0.0000930100000000 ] - [ -0.0021693200000000, 0.0020625500000000, -0.0000263000000000 ] - [ 0.0000744300000000, -0.0004673500000000, 0.0000011100000000 ] - [ 0.0001471400000000, -0.0000535600000000, 0.0000024100000000 ] - [ 0.0000344600000000, 0.0000779200000000, 0.0000042400000000 ] - [ -0.0021693200000000, -0.0020625500000000, 0.0000263000000000 ] - [ 0.0000744300000000, 0.0004673500000000, -0.0000011100000000 ] - [ 0.0001471400000000, 0.0000535600000000, -0.0000024100000000 ] - [ 0.0000344600000000, -0.0000779200000000, -0.0000042400000000 ] - [ -0.0021693200000000, -0.0000263000000000, 0.0020625500000000 ] - [ 0.0000744300000000, 0.0000011100000000, -0.0004673500000000 ] - [ -0.0021693200000000, 0.0000263000000000, -0.0020625500000000 ] - [ 0.0000744300000000, -0.0000011100000000, 0.0004673500000000 ] - [ 0.0001471400000000, 0.0000024100000000, -0.0000535600000000 ] - [ 0.0000344600000000, 0.0000042400000000, 0.0000779200000000 ] - [ 0.0001471400000000, -0.0000024100000000, 0.0000535600000000 ] - [ 0.0000344600000000, -0.0000042400000000, -0.0000779200000000 ] - [ -0.1026335400000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0006757100000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0005442600000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0000704400000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0005442600000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0000704400000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0000528600000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0000098300000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0003431700000000, -0.0008704600000000, -0.0008704600000000 ] - [ 0.0000022200000000, -0.0001609600000000, -0.0001609600000000 ] - [ 0.0003530000000000, -0.0008593900000000, 0.0008593900000000 ] - [ -0.0000014500000000, -0.0001562400000000, 0.0001562400000000 ] - [ 0.0003530000000000, 0.0008593900000000, -0.0008593900000000 ] - [ -0.0000014500000000, 0.0001562400000000, -0.0001562400000000 ] - [ 0.0003431700000000, 0.0008704600000000, 0.0008704600000000 ] - [ 0.0000022200000000, 0.0001609600000000, 0.0001609600000000 ] - [ 0.0010646200000000, 0.0008628500000000, -0.0032852100000000 ] - [ 0.0010661300000000, 0.0008682600000000, 0.0033056100000000 ] - [ 0.0001768600000000, 0.0001563500000000, -0.0001114900000000 ] - [ 0.0001760100000000, 0.0001582300000000, 0.0001093900000000 ] - [ 0.0010646200000000, -0.0008628500000000, 0.0032852100000000 ] - [ 0.0010661300000000, -0.0008682600000000, -0.0033056100000000 ] - [ 0.0001768600000000, -0.0001563500000000, 0.0001114900000000 ] - [ 0.0001760100000000, -0.0001582300000000, -0.0001093900000000 ] - [ 0.0010646200000000, -0.0032852100000000, 0.0008628500000000 ] - [ 0.0010661300000000, 0.0033056100000000, 0.0008682600000000 ] - [ 0.0010646200000000, 0.0032852100000000, -0.0008628500000000 ] - [ 0.0010661300000000, -0.0033056100000000, -0.0008682600000000 ] - [ 0.0001768600000000, -0.0001114900000000, 0.0001563500000000 ] - [ 0.0001760100000000, 0.0001093900000000, 0.0001582300000000 ] - [ 0.0001768600000000, 0.0001114900000000, -0.0001563500000000 ] - [ 0.0001760100000000, -0.0001093900000000, -0.0001582300000000 ] - [ 0.0131671700000000, -0.0090392700000000, -0.0090392700000000 ] - [ -0.0008326900000000, -0.0002982700000000, -0.0002982700000000 ] - [ 0.0001737800000000, -0.0001937900000000, 0.0004407200000000 ] - [ -0.0001121600000000, -0.0000087100000000, -0.0003976100000000 ] - [ 0.0001737800000000, 0.0004407200000000, -0.0001937900000000 ] - [ -0.0001121600000000, -0.0003976100000000, -0.0000087100000000 ] - [ -0.0003108900000000, 0.0001963700000000, 0.0001963700000000 ] - [ -0.0000044600000000, 0.0000240800000000, 0.0000240800000000 ] - [ -0.0003108900000000, -0.0001963700000000, -0.0001963700000000 ] - [ -0.0000044600000000, -0.0000240800000000, -0.0000240800000000 ] - [ 0.0001737800000000, -0.0004407200000000, 0.0001937900000000 ] - [ -0.0001121600000000, 0.0003976100000000, 0.0000087100000000 ] - [ 0.0001737800000000, 0.0001937900000000, -0.0004407200000000 ] - [ -0.0001121600000000, 0.0000087100000000, 0.0003976100000000 ] - [ 0.0131671700000000, 0.0090392700000000, 0.0090392700000000 ] - [ -0.0008326900000000, 0.0002982700000000, 0.0002982700000000 ] - [ 0.0001813800000000, -0.0004592600000000, -0.0001780600000000 ] - [ -0.0001217100000000, 0.0003927100000000, -0.0000152300000000 ] - [ -0.0003193100000000, -0.0002154900000000, 0.0002154900000000 ] - [ -0.0000345800000000, -0.0000414300000000, 0.0000414300000000 ] - [ 0.0134084500000000, 0.0093942900000000, -0.0093942900000000 ] - [ -0.0008477700000000, 0.0003030900000000, -0.0003030900000000 ] - [ 0.0001813800000000, 0.0001780600000000, 0.0004592600000000 ] - [ -0.0001217100000000, 0.0000152300000000, -0.0003927100000000 ] - [ 0.0001813800000000, -0.0001780600000000, -0.0004592600000000 ] - [ -0.0001217100000000, -0.0000152300000000, 0.0003927100000000 ] - [ 0.0134084500000000, -0.0093942900000000, 0.0093942900000000 ] - [ -0.0008477700000000, -0.0003030900000000, 0.0003030900000000 ] - [ -0.0003193100000000, 0.0002154900000000, -0.0002154900000000 ] - [ -0.0000345800000000, 0.0000414300000000, -0.0000414300000000 ] - [ 0.0001813800000000, 0.0004592600000000, 0.0001780600000000 ] - [ -0.0001217100000000, -0.0003927100000000, 0.0000152300000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0080707200000000, 0.0059469100000000, 0.0059469100000000 ] - [ -0.0002406600000000, -0.0002097900000000, -0.0002097900000000 ] - [ 0.0001833600000000, -0.0000757500000000, -0.0000400100000000 ] - [ -0.0001981000000000, -0.0000312300000000, 0.0001280300000000 ] - [ 0.0001833600000000, -0.0000400100000000, -0.0000757500000000 ] - [ -0.0001981000000000, 0.0001280300000000, -0.0000312300000000 ] - [ -0.0000079100000000, -0.0000159200000000, -0.0000159200000000 ] - [ -0.0000492600000000, 0.0000130900000000, 0.0000130900000000 ] - [ 0.0080707200000000, -0.0059469100000000, -0.0059469100000000 ] - [ -0.0002406600000000, 0.0002097900000000, 0.0002097900000000 ] - [ 0.0001833600000000, 0.0000757500000000, 0.0000400100000000 ] - [ -0.0001981000000000, 0.0000312300000000, -0.0001280300000000 ] - [ 0.0001833600000000, 0.0000400100000000, 0.0000757500000000 ] - [ -0.0001981000000000, -0.0001280300000000, 0.0000312300000000 ] - [ -0.0000079100000000, 0.0000159200000000, 0.0000159200000000 ] - [ -0.0000492600000000, -0.0000130900000000, -0.0000130900000000 ] - [ 0.0083532100000000, -0.0062442800000000, 0.0062442800000000 ] - [ -0.0002393600000000, 0.0002143900000000, -0.0002143900000000 ] - [ 0.0001833400000000, 0.0000835600000000, -0.0000370200000000 ] - [ -0.0001942900000000, 0.0000251000000000, 0.0001328100000000 ] - [ 0.0001833400000000, 0.0000370200000000, -0.0000835600000000 ] - [ -0.0001942900000000, -0.0001328100000000, -0.0000251000000000 ] - [ -0.0000069300000000, 0.0000182600000000, -0.0000182600000000 ] - [ -0.0000497500000000, -0.0000070000000000, 0.0000070000000000 ] - [ 0.0083532100000000, 0.0062442800000000, -0.0062442800000000 ] - [ -0.0002393600000000, -0.0002143900000000, 0.0002143900000000 ] - [ 0.0001833400000000, -0.0000835600000000, 0.0000370200000000 ] - [ -0.0001942900000000, -0.0000251000000000, -0.0001328100000000 ] - [ 0.0001833400000000, -0.0000370200000000, 0.0000835600000000 ] - [ -0.0001942900000000, 0.0001328100000000, 0.0000251000000000 ] - [ -0.0000069300000000, -0.0000182600000000, 0.0000182600000000 ] - [ -0.0000497500000000, 0.0000070000000000, -0.0000070000000000 ] - [ 0.0134290300000000, -0.0093238500000000, -0.0093238500000000 ] - [ -0.0008372200000000, -0.0001849700000000, -0.0001849700000000 ] - [ 0.0001813100000000, -0.0003098800000000, 0.0004458800000000 ] - [ -0.0001109100000000, -0.0000090000000000, 0.0002072800000000 ] - [ 0.0001813100000000, 0.0004458800000000, -0.0003098800000000 ] - [ -0.0001109100000000, 0.0002072800000000, -0.0000090000000000 ] - [ -0.0003068000000000, -0.0003809500000000, -0.0003809500000000 ] - [ -0.0000269200000000, 0.0000257900000000, 0.0000257900000000 ] - [ 0.0134290300000000, 0.0093238500000000, 0.0093238500000000 ] - [ -0.0008372200000000, 0.0001849700000000, 0.0001849700000000 ] - [ 0.0001813100000000, 0.0003098800000000, -0.0004458800000000 ] - [ -0.0001109100000000, 0.0000090000000000, -0.0002072800000000 ] - [ 0.0001813100000000, -0.0004458800000000, 0.0003098800000000 ] - [ -0.0001109100000000, -0.0002072800000000, 0.0000090000000000 ] - [ -0.0003068000000000, 0.0003809500000000, 0.0003809500000000 ] - [ -0.0000269200000000, -0.0000257900000000, -0.0000257900000000 ] - [ 0.0131504000000000, 0.0091074300000000, -0.0091074300000000 ] - [ -0.0008538500000000, 0.0001795500000000, -0.0001795500000000 ] - [ 0.0001731500000000, 0.0003100600000000, 0.0004442800000000 ] - [ -0.0001145500000000, 0.0000073000000000, 0.0002025800000000 ] - [ 0.0001731500000000, -0.0004442800000000, -0.0003100600000000 ] - [ -0.0001145500000000, -0.0002025800000000, -0.0000073000000000 ] - [ -0.0003082600000000, 0.0003865700000000, -0.0003865700000000 ] - [ -0.0000311500000000, -0.0000290300000000, 0.0000290300000000 ] - [ 0.0131504000000000, -0.0091074300000000, 0.0091074300000000 ] - [ -0.0008538500000000, -0.0001795500000000, 0.0001795500000000 ] - [ 0.0001731500000000, -0.0003100600000000, -0.0004442800000000 ] - [ -0.0001145500000000, -0.0000073000000000, -0.0002025800000000 ] - [ 0.0001731500000000, 0.0004442800000000, 0.0003100600000000 ] - [ -0.0001145500000000, 0.0002025800000000, 0.0000073000000000 ] - [ -0.0003082600000000, -0.0003865700000000, 0.0003865700000000 ] - [ -0.0000311500000000, 0.0000290300000000, -0.0000290300000000 ] - [ -0.0801524600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012008300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002356600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004497300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002356600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004497300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002969900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000838000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018099400000000, 0.0014837600000000, 0.0014837600000000 ] - [ 0.0003680500000000, 0.0000095700000000, 0.0000095700000000 ] - [ -0.0018077600000000, 0.0014659200000000, -0.0014659200000000 ] - [ 0.0003422400000000, 0.0000104500000000, -0.0000104500000000 ] - [ -0.0018077600000000, -0.0014659200000000, 0.0014659200000000 ] - [ 0.0003422400000000, -0.0000104500000000, 0.0000104500000000 ] - [ -0.0018099400000000, -0.0014837600000000, -0.0014837600000000 ] - [ 0.0003680500000000, -0.0000095700000000, -0.0000095700000000 ] - [ 0.0004114000000000, -0.0014694000000000, 0.0008383100000000 ] - [ 0.0003845800000000, -0.0014771600000000, -0.0008117100000000 ] - [ 0.0001066400000000, -0.0000086500000000, 0.0001536500000000 ] - [ 0.0001093000000000, -0.0000140800000000, -0.0001383300000000 ] - [ 0.0004114000000000, 0.0014694000000000, -0.0008383100000000 ] - [ 0.0003845800000000, 0.0014771600000000, 0.0008117100000000 ] - [ 0.0001066400000000, 0.0000086500000000, -0.0001536500000000 ] - [ 0.0001093000000000, 0.0000140800000000, 0.0001383300000000 ] - [ 0.0004114000000000, 0.0008383100000000, -0.0014694000000000 ] - [ 0.0003845800000000, -0.0008117100000000, -0.0014771600000000 ] - [ 0.0004114000000000, -0.0008383100000000, 0.0014694000000000 ] - [ 0.0003845800000000, 0.0008117100000000, 0.0014771600000000 ] - [ 0.0001066400000000, 0.0001536500000000, -0.0000086500000000 ] - [ 0.0001093000000000, -0.0001383300000000, -0.0000140800000000 ] - [ 0.0001066400000000, -0.0001536500000000, 0.0000086500000000 ] - [ 0.0001093000000000, 0.0001383300000000, 0.0000140800000000 ]