# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/12f15e02-0515-40b2-bcdb-eb019dbe6cbb/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 ThSbRh / F-43m (216) / materials id 10623](https://mdr.nims.go.jp/datasets/2bddf589-668c-4532-abe5-94da738cbc35) ## 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, 3.319466000000000, 3.319466000000000 ] # a - [ 3.319466000000000, 0.000000000000000, 3.319466000000000 ] # b - [ 3.319466000000000, 3.319466000000000, 0.000000000000000 ] # c points: - symbol: Rh # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 102.905500 - symbol: Sb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Th # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ -0.150626636934977, 0.150626636934977, 0.150626636934977 ] # a* - [ 0.150626636934977, -0.150626636934977, 0.150626636934977 ] # b* - [ 0.150626636934977, 0.150626636934977, -0.150626636934977 ] # c*unit_cell: lattice: - [ 6.638932000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.638932000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.638932000000000 ] # c points: - symbol: Rh # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Th # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 9supercell: lattice: - [ 13.277863999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.277863999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.277863999999999 ] # c points: - symbol: Rh # 1 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 2 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 4 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 5 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 6 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 7 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 8 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 9 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 10 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 11 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 13 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 14 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 15 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 16 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 17 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 18 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 20 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 21 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 22 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 23 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 24 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 25 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 26 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 27 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 28 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 29 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 30 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 31 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 32 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Sb # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Th # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 65born_effective_charge:- # 1 (Rh) - [ -3.376705930000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.376705930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.376705930000000 ]- # 2 (Sb) - [ 0.327715040000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.327715040000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.327715040000000 ]- # 3 (Th) - [ 3.048990880000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.048990880000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.048990880000000 ]dielectric_constant: - [ 24.196624600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 24.196624600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 24.196624600000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0510736200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026224300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007463900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004329600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007463900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004329600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004487000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001615300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0031560900000000, -0.0016093400000000, -0.0016093400000000 ] - [ 0.0005527400000000, -0.0000004700000000, -0.0000004700000000 ] - [ -0.0031554600000000, -0.0015990000000000, 0.0015990000000000 ] - [ 0.0005528800000000, -0.0000020000000000, 0.0000020000000000 ] - [ -0.0031554600000000, 0.0015990000000000, -0.0015990000000000 ] - [ 0.0005528800000000, 0.0000020000000000, -0.0000020000000000 ] - [ -0.0031560900000000, 0.0016093400000000, 0.0016093400000000 ] - [ 0.0005527400000000, 0.0000004700000000, 0.0000004700000000 ] - [ 0.0011475200000000, 0.0016239700000000, 0.0016522600000000 ] - [ 0.0011800100000000, 0.0015846700000000, -0.0016941600000000 ] - [ 0.0002250500000000, 0.0000009700000000, 0.0001736900000000 ] - [ 0.0002276700000000, 0.0000008300000000, -0.0001747100000000 ] - [ 0.0011475200000000, -0.0016239700000000, -0.0016522600000000 ] - [ 0.0011800100000000, -0.0015846700000000, 0.0016941600000000 ] - [ 0.0002250500000000, -0.0000009700000000, -0.0001736900000000 ] - [ 0.0002276700000000, -0.0000008300000000, 0.0001747100000000 ] - [ 0.0011475200000000, 0.0016522600000000, 0.0016239700000000 ] - [ 0.0011800100000000, -0.0016941600000000, 0.0015846700000000 ] - [ 0.0011475200000000, -0.0016522600000000, -0.0016239700000000 ] - [ 0.0011800100000000, 0.0016941600000000, -0.0015846700000000 ] - [ 0.0002250500000000, 0.0001736900000000, 0.0000009700000000 ] - [ 0.0002276700000000, -0.0001747100000000, 0.0000008300000000 ] - [ 0.0002250500000000, -0.0001736900000000, -0.0000009700000000 ] - [ 0.0002276700000000, 0.0001747100000000, -0.0000008300000000 ] - [ 0.0000319100000000, 0.0000009100000000, 0.0000009100000000 ] - [ -0.0000472300000000, 0.0000031400000000, 0.0000031400000000 ] - [ 0.0002227200000000, 0.0001246800000000, 0.0005796100000000 ] - [ -0.0002584600000000, -0.0001514100000000, 0.0001068800000000 ] - [ 0.0002227200000000, 0.0005796100000000, 0.0001246800000000 ] - [ -0.0002584600000000, 0.0001068800000000, -0.0001514100000000 ] - [ 0.0027767800000000, -0.0025369100000000, -0.0025369100000000 ] - [ 0.0000045400000000, 0.0002416600000000, 0.0002416600000000 ] - [ 0.0027767800000000, 0.0025369100000000, 0.0025369100000000 ] - [ 0.0000045400000000, -0.0002416600000000, -0.0002416600000000 ] - [ 0.0002227200000000, -0.0005796100000000, -0.0001246800000000 ] - [ -0.0002584600000000, -0.0001068800000000, 0.0001514100000000 ] - [ 0.0002227200000000, -0.0001246800000000, -0.0005796100000000 ] - [ -0.0002584600000000, 0.0001514100000000, -0.0001068800000000 ] - [ 0.0000319100000000, -0.0000009100000000, -0.0000009100000000 ] - [ -0.0000472300000000, -0.0000031400000000, -0.0000031400000000 ] - [ -0.0002532300000000, -0.0001042400000000, -0.0001527600000000 ] - [ 0.0002242200000000, -0.0005878800000000, 0.0001249100000000 ] - [ 0.0000224800000000, -0.0002367000000000, 0.0002367000000000 ] - [ 0.0030491500000000, 0.0027478300000000, -0.0027478300000000 ] - [ -0.0000484400000000, -0.0000050400000000, 0.0000050400000000 ] - [ 0.0000291100000000, -0.0000017900000000, 0.0000017900000000 ] - [ -0.0002532300000000, 0.0001527600000000, 0.0001042400000000 ] - [ 0.0002242200000000, -0.0001249100000000, 0.0005878800000000 ] - [ -0.0002532300000000, -0.0001527600000000, -0.0001042400000000 ] - [ 0.0002242200000000, 0.0001249100000000, -0.0005878800000000 ] - [ -0.0000484400000000, 0.0000050400000000, -0.0000050400000000 ] - [ 0.0000291100000000, 0.0000017900000000, -0.0000017900000000 ] - [ 0.0000224800000000, 0.0002367000000000, -0.0002367000000000 ] - [ 0.0030491500000000, -0.0027478300000000, 0.0027478300000000 ] - [ -0.0002532300000000, 0.0001042400000000, 0.0001527600000000 ] - [ 0.0002242200000000, 0.0005878800000000, -0.0001249100000000 ] - [ -0.0001356600000000, -0.0000429000000000, -0.0000429000000000 ] - [ -0.0003036100000000, 0.0005036000000000, 0.0005036000000000 ] - [ -0.0002432800000000, -0.0002116600000000, -0.0001312200000000 ] - [ 0.0004933800000000, -0.0004759400000000, 0.0005798200000000 ] - [ -0.0002432800000000, -0.0001312200000000, -0.0002116600000000 ] - [ 0.0004933800000000, 0.0005798200000000, -0.0004759400000000 ] - [ -0.0014467600000000, 0.0002508600000000, 0.0002508600000000 ] - [ 0.0107985200000000, 0.0046834100000000, 0.0046834100000000 ] - [ -0.0014467600000000, -0.0002508600000000, -0.0002508600000000 ] - [ 0.0107985200000000, -0.0046834100000000, -0.0046834100000000 ] - [ -0.0002432800000000, 0.0001312200000000, 0.0002116600000000 ] - [ 0.0004933800000000, -0.0005798200000000, 0.0004759400000000 ] - [ -0.0002432800000000, 0.0002116600000000, 0.0001312200000000 ] - [ 0.0004933800000000, 0.0004759400000000, -0.0005798200000000 ] - [ -0.0001356600000000, 0.0000429000000000, 0.0000429000000000 ] - [ -0.0003036100000000, -0.0005036000000000, -0.0005036000000000 ] - [ 0.0004916600000000, -0.0005671600000000, -0.0004803300000000 ] - [ -0.0002533800000000, 0.0001359800000000, -0.0002058800000000 ] - [ 0.0106514600000000, -0.0046209700000000, 0.0046209700000000 ] - [ -0.0014724400000000, -0.0002439300000000, 0.0002439300000000 ] - [ -0.0002961200000000, -0.0005025400000000, 0.0005025400000000 ] - [ -0.0001329300000000, 0.0000382000000000, -0.0000382000000000 ] - [ 0.0004916600000000, 0.0004803300000000, 0.0005671600000000 ] - [ -0.0002533800000000, 0.0002058800000000, -0.0001359800000000 ] - [ 0.0004916600000000, -0.0004803300000000, -0.0005671600000000 ] - [ -0.0002533800000000, -0.0002058800000000, 0.0001359800000000 ] - [ -0.0002961200000000, 0.0005025400000000, -0.0005025400000000 ] - [ -0.0001329300000000, -0.0000382000000000, 0.0000382000000000 ] - [ 0.0106514600000000, 0.0046209700000000, -0.0046209700000000 ] - [ -0.0014724400000000, 0.0002439300000000, -0.0002439300000000 ] - [ 0.0004916600000000, 0.0005671600000000, 0.0004803300000000 ] - [ -0.0002533800000000, -0.0001359800000000, 0.0002058800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000332400000000, -0.0001524600000000, -0.0001524600000000 ] - [ -0.0000492300000000, 0.0000064400000000, 0.0000064400000000 ] - [ 0.0002242400000000, 0.0001256800000000, 0.0002380800000000 ] - [ -0.0002566600000000, 0.0000002900000000, 0.0001053800000000 ] - [ 0.0002242400000000, 0.0002380800000000, 0.0001256800000000 ] - [ -0.0002566600000000, 0.0001053800000000, 0.0000002900000000 ] - [ 0.0030043600000000, -0.0027710900000000, -0.0027710900000000 ] - [ 0.0000127200000000, 0.0005779900000000, 0.0005779900000000 ] - [ 0.0030043600000000, 0.0027710900000000, 0.0027710900000000 ] - [ 0.0000127200000000, -0.0005779900000000, -0.0005779900000000 ] - [ 0.0002242400000000, -0.0002380800000000, -0.0001256800000000 ] - [ -0.0002566600000000, -0.0001053800000000, -0.0000002900000000 ] - [ 0.0002242400000000, -0.0001256800000000, -0.0002380800000000 ] - [ -0.0002566600000000, -0.0000002900000000, -0.0001053800000000 ] - [ 0.0000332400000000, 0.0001524600000000, 0.0001524600000000 ] - [ -0.0000492300000000, -0.0000064400000000, -0.0000064400000000 ] - [ 0.0002243100000000, -0.0002399400000000, 0.0001238100000000 ] - [ -0.0002557700000000, -0.0001060200000000, 0.0000030100000000 ] - [ 0.0028195900000000, 0.0025127100000000, -0.0025127100000000 ] - [ 0.0000159000000000, -0.0005881300000000, 0.0005881300000000 ] - [ 0.0000305300000000, 0.0001522000000000, -0.0001522000000000 ] - [ -0.0000479100000000, -0.0000058900000000, 0.0000058900000000 ] - [ 0.0002243100000000, -0.0001238100000000, 0.0002399400000000 ] - [ -0.0002557700000000, -0.0000030100000000, 0.0001060200000000 ] - [ 0.0002243100000000, 0.0001238100000000, -0.0002399400000000 ] - [ -0.0002557700000000, 0.0000030100000000, -0.0001060200000000 ] - [ 0.0000305300000000, -0.0001522000000000, 0.0001522000000000 ] - [ -0.0000479100000000, 0.0000058900000000, -0.0000058900000000 ] - [ 0.0028195900000000, -0.0025127100000000, 0.0025127100000000 ] - [ 0.0000159000000000, 0.0005881300000000, -0.0005881300000000 ] - [ 0.0002243100000000, 0.0002399400000000, -0.0001238100000000 ] - [ -0.0002557700000000, 0.0001060200000000, -0.0000030100000000 ] - [ -0.0790948700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013585300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000109900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002043800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000109900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002043800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000632800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000522200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003830500000000, 0.0000237400000000, 0.0000237400000000 ] - [ 0.0000472000000000, -0.0000331200000000, -0.0000331200000000 ] - [ 0.0003796900000000, 0.0000271300000000, -0.0000271300000000 ] - [ 0.0000468000000000, -0.0000327700000000, 0.0000327700000000 ] - [ 0.0003796900000000, -0.0000271300000000, 0.0000271300000000 ] - [ 0.0000468000000000, 0.0000327700000000, -0.0000327700000000 ] - [ 0.0003830500000000, -0.0000237400000000, -0.0000237400000000 ] - [ 0.0000472000000000, 0.0000331200000000, 0.0000331200000000 ] - [ 0.0009134400000000, -0.0000218300000000, -0.0008286200000000 ] - [ 0.0009190200000000, -0.0000293800000000, 0.0008349500000000 ] - [ -0.0000478900000000, 0.0000337900000000, 0.0000390300000000 ] - [ -0.0000479200000000, 0.0000325500000000, -0.0000378000000000 ] - [ 0.0009134400000000, 0.0000218300000000, 0.0008286200000000 ] - [ 0.0009190200000000, 0.0000293800000000, -0.0008349500000000 ] - [ -0.0000478900000000, -0.0000337900000000, -0.0000390300000000 ] - [ -0.0000479200000000, -0.0000325500000000, 0.0000378000000000 ] - [ 0.0009134400000000, -0.0008286200000000, -0.0000218300000000 ] - [ 0.0009190200000000, 0.0008349500000000, -0.0000293800000000 ] - [ 0.0009134400000000, 0.0008286200000000, 0.0000218300000000 ] - [ 0.0009190200000000, -0.0008349500000000, 0.0000293800000000 ] - [ -0.0000478900000000, 0.0000390300000000, 0.0000337900000000 ] - [ -0.0000479200000000, -0.0000378000000000, 0.0000325500000000 ] - [ -0.0000478900000000, -0.0000390300000000, -0.0000337900000000 ] - [ -0.0000479200000000, 0.0000378000000000, -0.0000325500000000 ] - [ 0.0277984600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0286000300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000028200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000016900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000028200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000016900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000009700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000021100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002227200000000, -0.0000573000000000, -0.0000573000000000 ] - [ 0.0016256500000000, 0.0019152400000000, 0.0019152400000000 ] - [ 0.0016396800000000, 0.0019245700000000, -0.0019245700000000 ] - [ -0.0002268800000000, -0.0000574500000000, 0.0000574500000000 ] - [ 0.0016396800000000, -0.0019245700000000, 0.0019245700000000 ] - [ -0.0002268800000000, 0.0000574500000000, -0.0000574500000000 ] - [ -0.0002227200000000, 0.0000573000000000, 0.0000573000000000 ] - [ 0.0016256500000000, -0.0019152400000000, -0.0019152400000000 ] - [ -0.0014188900000000, -0.0012923700000000, -0.0000575800000000 ] - [ 0.0001461800000000, -0.0000860000000000, -0.0000013200000000 ] - [ -0.0000061100000000, 0.0003617300000000, -0.0000002900000000 ] - [ 0.0000867400000000, -0.0000031600000000, -0.0000001300000000 ] - [ -0.0014188900000000, 0.0012923700000000, 0.0000575800000000 ] - [ 0.0001461800000000, 0.0000860000000000, 0.0000013200000000 ] - [ -0.0000061100000000, -0.0003617300000000, 0.0000002900000000 ] - [ 0.0000867400000000, 0.0000031600000000, 0.0000001300000000 ] - [ -0.0014188900000000, -0.0000575800000000, -0.0012923700000000 ] - [ 0.0001461800000000, -0.0000013200000000, -0.0000860000000000 ] - [ -0.0014188900000000, 0.0000575800000000, 0.0012923700000000 ] - [ 0.0001461800000000, 0.0000013200000000, 0.0000860000000000 ] - [ -0.0000061100000000, -0.0000002900000000, 0.0003617300000000 ] - [ 0.0000867400000000, -0.0000001300000000, -0.0000031600000000 ] - [ -0.0000061100000000, 0.0000002900000000, -0.0003617300000000 ] - [ 0.0000867400000000, 0.0000001300000000, 0.0000031600000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001335100000000, -0.0000407800000000, -0.0000407800000000 ] - [ -0.0002984600000000, -0.0002060200000000, -0.0002060200000000 ] - [ -0.0002455800000000, 0.0005057300000000, -0.0001343600000000 ] - [ 0.0004838300000000, -0.0004812300000000, 0.0002514800000000 ] - [ -0.0002455800000000, -0.0001343600000000, 0.0005057300000000 ] - [ 0.0004838300000000, 0.0002514800000000, -0.0004812300000000 ] - [ -0.0014515800000000, 0.0005677000000000, 0.0005677000000000 ] - [ 0.0106665800000000, 0.0045088300000000, 0.0045088300000000 ] - [ -0.0014515800000000, -0.0005677000000000, -0.0005677000000000 ] - [ 0.0106665800000000, -0.0045088300000000, -0.0045088300000000 ] - [ -0.0002455800000000, 0.0001343600000000, -0.0005057300000000 ] - [ 0.0004838300000000, -0.0002514800000000, 0.0004812300000000 ] - [ -0.0002455800000000, -0.0005057300000000, 0.0001343600000000 ] - [ 0.0004838300000000, 0.0004812300000000, -0.0002514800000000 ] - [ -0.0001335100000000, 0.0000407800000000, 0.0000407800000000 ] - [ -0.0002984600000000, 0.0002060200000000, 0.0002060200000000 ] - [ 0.0005040900000000, -0.0002434800000000, -0.0004758600000000 ] - [ -0.0002494000000000, 0.0001337200000000, 0.0005020500000000 ] - [ 0.0107859700000000, -0.0047978600000000, 0.0047978600000000 ] - [ -0.0014663300000000, -0.0005783300000000, 0.0005783300000000 ] - [ -0.0002984100000000, 0.0002115600000000, -0.0002115600000000 ] - [ -0.0001341200000000, 0.0000403100000000, -0.0000403100000000 ] - [ 0.0005040900000000, 0.0004758600000000, 0.0002434800000000 ] - [ -0.0002494000000000, -0.0005020500000000, -0.0001337200000000 ] - [ 0.0005040900000000, -0.0004758600000000, -0.0002434800000000 ] - [ -0.0002494000000000, 0.0005020500000000, 0.0001337200000000 ] - [ -0.0002984100000000, -0.0002115600000000, 0.0002115600000000 ] - [ -0.0001341200000000, -0.0000403100000000, 0.0000403100000000 ] - [ 0.0107859700000000, 0.0047978600000000, -0.0047978600000000 ] - [ -0.0014663300000000, 0.0005783300000000, -0.0005783300000000 ] - [ 0.0005040900000000, 0.0002434800000000, 0.0004758600000000 ] - [ -0.0002494000000000, -0.0001337200000000, -0.0005020500000000 ] - [ 0.0286501100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0277519000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000023800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000038300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000023800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000038300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000045100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000038400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002257000000000, 0.0000574400000000, 0.0000574400000000 ] - [ 0.0016267500000000, -0.0019122700000000, -0.0019122700000000 ] - [ 0.0016444200000000, -0.0019257700000000, 0.0019257700000000 ] - [ -0.0002215600000000, 0.0000570000000000, -0.0000570000000000 ] - [ 0.0016444200000000, 0.0019257700000000, -0.0019257700000000 ] - [ -0.0002215600000000, -0.0000570000000000, 0.0000570000000000 ] - [ -0.0002257000000000, -0.0000574400000000, -0.0000574400000000 ] - [ 0.0016267500000000, 0.0019122700000000, 0.0019122700000000 ] - [ -0.0014199300000000, 0.0012924900000000, -0.0000261500000000 ] - [ 0.0001456600000000, -0.0003632800000000, 0.0000002100000000 ] - [ -0.0000061300000000, 0.0000856900000000, -0.0000008800000000 ] - [ 0.0000850200000000, 0.0000036800000000, 0.0000002600000000 ] - [ -0.0014199300000000, -0.0012924900000000, 0.0000261500000000 ] - [ 0.0001456600000000, 0.0003632800000000, -0.0000002100000000 ] - [ -0.0000061300000000, -0.0000856900000000, 0.0000008800000000 ] - [ 0.0000850200000000, -0.0000036800000000, -0.0000002600000000 ] - [ -0.0014199300000000, -0.0000261500000000, 0.0012924900000000 ] - [ 0.0001456600000000, 0.0000002100000000, -0.0003632800000000 ] - [ -0.0014199300000000, 0.0000261500000000, -0.0012924900000000 ] - [ 0.0001456600000000, -0.0000002100000000, 0.0003632800000000 ] - [ -0.0000061300000000, -0.0000008800000000, 0.0000856900000000 ] - [ 0.0000850200000000, 0.0000002600000000, 0.0000036800000000 ] - [ -0.0000061300000000, 0.0000008800000000, -0.0000856900000000 ] - [ 0.0000850200000000, -0.0000002600000000, -0.0000036800000000 ] - [ -0.1099333000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021938600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000123600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000413400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000123600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000413400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000280300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000504700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011159400000000, -0.0020062300000000, -0.0020062300000000 ] - [ 0.0000997000000000, -0.0001857700000000, -0.0001857700000000 ] - [ -0.0011204700000000, -0.0019880700000000, 0.0019880700000000 ] - [ 0.0001021400000000, -0.0001822600000000, 0.0001822600000000 ] - [ -0.0011204700000000, 0.0019880700000000, -0.0019880700000000 ] - [ 0.0001021400000000, 0.0001822600000000, -0.0001822600000000 ] - [ -0.0011159400000000, 0.0020062300000000, 0.0020062300000000 ] - [ 0.0000997000000000, 0.0001857700000000, 0.0001857700000000 ] - [ 0.0019381100000000, 0.0020052100000000, 0.0050676900000000 ] - [ 0.0019394300000000, 0.0019901500000000, -0.0050389100000000 ] - [ 0.0001950600000000, 0.0001841000000000, 0.0002185900000000 ] - [ 0.0001968000000000, 0.0001831000000000, -0.0002191800000000 ] - [ 0.0019381100000000, -0.0020052100000000, -0.0050676900000000 ] - [ 0.0019394300000000, -0.0019901500000000, 0.0050389100000000 ] - [ 0.0001950600000000, -0.0001841000000000, -0.0002185900000000 ] - [ 0.0001968000000000, -0.0001831000000000, 0.0002191800000000 ] - [ 0.0019381100000000, 0.0050676900000000, 0.0020052100000000 ] - [ 0.0019394300000000, -0.0050389100000000, 0.0019901500000000 ] - [ 0.0019381100000000, -0.0050676900000000, -0.0020052100000000 ] - [ 0.0019394300000000, 0.0050389100000000, -0.0019901500000000 ] - [ 0.0001950600000000, 0.0002185900000000, 0.0001841000000000 ] - [ 0.0001968000000000, -0.0002191800000000, 0.0001831000000000 ] - [ 0.0001950600000000, -0.0002185900000000, -0.0001841000000000 ] - [ 0.0001968000000000, 0.0002191800000000, -0.0001831000000000 ]