# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffa5d460-8e6c-4698-9844-fbd974745ac0/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 HgF2 / Fm-3m (225) / materials id 8177](https://mdr.nims.go.jp/datasets/bf7d90f6-8560-4696-96a0-a5332bc68c0b) ## 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: "Fm-3m" number: 225 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, 2.774086845000000, 2.774086845000000 ] # a - [ 2.774086845000000, 0.000000000000000, 2.774086845000000 ] # b - [ 2.774086845000000, 2.774086845000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 - symbol: Hg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ -0.180239490663819, 0.180239490663819, 0.180239490663819 ] # a* - [ 0.180239490663819, -0.180239490663819, 0.180239490663819 ] # b* - [ 0.180239490663819, 0.180239490663819, -0.180239490663819 ] # c*unit_cell: lattice: - [ 5.548173690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.548173690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.548173690000000 ] # c points: - symbol: F # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: Hg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 9supercell: lattice: - [ 11.096347379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.096347379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.096347379999999 ] # c points: - symbol: F # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 14 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 15 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 17 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 18 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 21 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 22 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 23 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 24 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 25 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 26 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 27 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 28 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 29 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 30 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 31 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 32 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 33 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 34 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 35 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 36 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 37 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 38 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 39 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 40 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 41 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 42 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 43 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 44 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 45 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 46 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 47 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 48 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 57 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 58 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 59 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 60 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 61 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 62 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 63 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 64 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: Hg # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65born_effective_charge:- # 1 (F) - [ -1.354192550000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.354192550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.354192550000000 ]- # 2 (F) - [ -1.354192550000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.354192550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.354192550000000 ]- # 3 (Hg) - [ 2.708385100000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.708385100000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.708385100000000 ]dielectric_constant: - [ 3.989639950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.989639950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.989639950000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0414021700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028950200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002877900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004514900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002877900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004514900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001784500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001174200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001542600000000, 0.0004446100000000, 0.0004446100000000 ] - [ -0.0005598700000000, 0.0002873800000000, 0.0002873800000000 ] - [ -0.0005768800000000, 0.0002959800000000, -0.0002959800000000 ] - [ -0.0001492000000000, 0.0004413200000000, -0.0004413200000000 ] - [ -0.0005768800000000, -0.0002959800000000, 0.0002959800000000 ] - [ -0.0001492000000000, -0.0004413200000000, 0.0004413200000000 ] - [ -0.0001542600000000, -0.0004446100000000, -0.0004446100000000 ] - [ -0.0005598700000000, -0.0002873800000000, -0.0002873800000000 ] - [ -0.0007870800000000, -0.0007530000000000, -0.0007530000000000 ] - [ 0.0003393200000000, -0.0000199400000000, -0.0000199400000000 ] - [ -0.0007772900000000, -0.0007478600000000, 0.0007478600000000 ] - [ 0.0003389200000000, -0.0000218400000000, 0.0000218400000000 ] - [ -0.0007772900000000, 0.0007478600000000, -0.0007478600000000 ] - [ 0.0003389200000000, 0.0000218400000000, -0.0000218400000000 ] - [ -0.0007870800000000, 0.0007530000000000, 0.0007530000000000 ] - [ 0.0003393200000000, 0.0000199400000000, 0.0000199400000000 ] - [ 0.0147634200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0144400900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000289400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000250400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000289400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000250400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000320600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000303300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011286100000000, 0.0007530700000000, 0.0023129900000000 ] - [ 0.0011286600000000, 0.0007478700000000, -0.0022940000000000 ] - [ 0.0000153600000000, 0.0000214300000000, 0.0001314700000000 ] - [ 0.0000172000000000, 0.0000203600000000, -0.0001305900000000 ] - [ 0.0011286100000000, -0.0007530700000000, -0.0023129900000000 ] - [ 0.0011286600000000, -0.0007478700000000, 0.0022940000000000 ] - [ 0.0000153600000000, -0.0000214300000000, -0.0001314700000000 ] - [ 0.0000172000000000, -0.0000203600000000, 0.0001305900000000 ] - [ -0.0053938600000000, -0.0000265000000000, 0.0031732900000000 ] - [ 0.0010798400000000, 0.0000040700000000, -0.0002153100000000 ] - [ -0.0053938600000000, 0.0000265000000000, -0.0031732900000000 ] - [ 0.0010798400000000, -0.0000040700000000, 0.0002153100000000 ] - [ -0.0001882700000000, -0.0000009200000000, -0.0002153000000000 ] - [ 0.0001717300000000, 0.0000003900000000, 0.0000401000000000 ] - [ -0.0001882700000000, 0.0000009200000000, 0.0002153000000000 ] - [ 0.0001717300000000, -0.0000003900000000, -0.0000401000000000 ] - [ 0.0011286100000000, 0.0023129900000000, 0.0007530700000000 ] - [ 0.0011286600000000, -0.0022940000000000, 0.0007478700000000 ] - [ 0.0011286100000000, -0.0023129900000000, -0.0007530700000000 ] - [ 0.0011286600000000, 0.0022940000000000, -0.0007478700000000 ] - [ 0.0000153600000000, 0.0001314700000000, 0.0000214300000000 ] - [ 0.0000172000000000, -0.0001305900000000, 0.0000203600000000 ] - [ 0.0000153600000000, -0.0001314700000000, -0.0000214300000000 ] - [ 0.0000172000000000, 0.0001305900000000, -0.0000203600000000 ] - [ -0.0053938600000000, 0.0031732900000000, -0.0000265000000000 ] - [ 0.0010798400000000, -0.0002153100000000, 0.0000040700000000 ] - [ -0.0001882700000000, -0.0002153000000000, -0.0000009200000000 ] - [ 0.0001717300000000, 0.0000401000000000, 0.0000003900000000 ] - [ -0.0053938600000000, -0.0031732900000000, 0.0000265000000000 ] - [ 0.0010798400000000, 0.0002153100000000, -0.0000040700000000 ] - [ -0.0001882700000000, 0.0002153000000000, 0.0000009200000000 ] - [ 0.0001717300000000, -0.0000401000000000, -0.0000003900000000 ] - [ 0.0081535000000000, 0.0040192400000000, 0.0040192400000000 ] - [ -0.0028474100000000, 0.0015189600000000, 0.0015189600000000 ] - [ 0.0010284000000000, 0.0004033800000000, -0.0004727000000000 ] - [ -0.0008856300000000, -0.0004091700000000, 0.0004502200000000 ] - [ 0.0010284000000000, -0.0004727000000000, 0.0004033800000000 ] - [ -0.0008856300000000, 0.0004502200000000, -0.0004091700000000 ] - [ 0.0002087000000000, 0.0002419700000000, 0.0002419700000000 ] - [ -0.0004076000000000, -0.0001286200000000, -0.0001286200000000 ] - [ 0.0081535000000000, -0.0040192400000000, -0.0040192400000000 ] - [ -0.0028474100000000, -0.0015189600000000, -0.0015189600000000 ] - [ 0.0010284000000000, -0.0004033800000000, 0.0004727000000000 ] - [ -0.0008856300000000, 0.0004091700000000, -0.0004502200000000 ] - [ 0.0010284000000000, 0.0004727000000000, -0.0004033800000000 ] - [ -0.0008856300000000, -0.0004502200000000, 0.0004091700000000 ] - [ 0.0002087000000000, -0.0002419700000000, -0.0002419700000000 ] - [ -0.0004076000000000, 0.0001286200000000, 0.0001286200000000 ] - [ 0.0083517300000000, -0.0043027200000000, 0.0043027200000000 ] - [ -0.0028422500000000, -0.0014978300000000, 0.0014978300000000 ] - [ 0.0010432500000000, -0.0004013100000000, -0.0004707700000000 ] - [ -0.0008902000000000, 0.0004056800000000, 0.0004443100000000 ] - [ 0.0010432500000000, 0.0004707700000000, 0.0004013100000000 ] - [ -0.0008902000000000, -0.0004443100000000, -0.0004056800000000 ] - [ 0.0002136800000000, -0.0002403900000000, 0.0002403900000000 ] - [ -0.0004103900000000, 0.0001267400000000, -0.0001267400000000 ] - [ 0.0083517300000000, 0.0043027200000000, -0.0043027200000000 ] - [ -0.0028422500000000, 0.0014978300000000, -0.0014978300000000 ] - [ 0.0010432500000000, 0.0004013100000000, 0.0004707700000000 ] - [ -0.0008902000000000, -0.0004056800000000, -0.0004443100000000 ] - [ 0.0010432500000000, -0.0004707700000000, -0.0004013100000000 ] - [ -0.0008902000000000, 0.0004443100000000, 0.0004056800000000 ] - [ 0.0002136800000000, 0.0002403900000000, -0.0002403900000000 ] - [ -0.0004103900000000, -0.0001267400000000, 0.0001267400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0083454500000000, 0.0043205700000000, 0.0043205700000000 ] - [ -0.0028422500000000, 0.0004000000000000, 0.0004000000000000 ] - [ 0.0010385700000000, 0.0015072300000000, -0.0004729100000000 ] - [ -0.0008873800000000, -0.0004065800000000, 0.0002408900000000 ] - [ 0.0010385700000000, -0.0004729100000000, 0.0015072300000000 ] - [ -0.0008873800000000, 0.0002408900000000, -0.0004065800000000 ] - [ 0.0002126100000000, 0.0004470300000000, 0.0004470300000000 ] - [ -0.0004084400000000, -0.0001273900000000, -0.0001273900000000 ] - [ -0.0004076600000000, -0.0001278900000000, -0.0001278900000000 ] - [ 0.0002116600000000, 0.0004474300000000, 0.0004474300000000 ] - [ -0.0008860200000000, 0.0002415700000000, -0.0004086200000000 ] - [ 0.0010342200000000, -0.0004701600000000, 0.0015091200000000 ] - [ -0.0008860200000000, -0.0004086200000000, 0.0002415700000000 ] - [ 0.0010342200000000, 0.0015091200000000, -0.0004701600000000 ] - [ -0.0028443200000000, 0.0004044700000000, 0.0004044700000000 ] - [ 0.0081626600000000, 0.0040012300000000, 0.0040012300000000 ] - [ 0.0002126100000000, -0.0004470300000000, -0.0004470300000000 ] - [ -0.0004084400000000, 0.0001273900000000, 0.0001273900000000 ] - [ 0.0010385700000000, 0.0004729100000000, -0.0015072300000000 ] - [ -0.0008873800000000, -0.0002408900000000, 0.0004065800000000 ] - [ 0.0010385700000000, -0.0015072300000000, 0.0004729100000000 ] - [ -0.0008873800000000, 0.0004065800000000, -0.0002408900000000 ] - [ 0.0083454500000000, -0.0043205700000000, -0.0043205700000000 ] - [ -0.0028422500000000, -0.0004000000000000, -0.0004000000000000 ] - [ -0.0028443200000000, -0.0004044700000000, -0.0004044700000000 ] - [ 0.0081626600000000, -0.0040012300000000, -0.0040012300000000 ] - [ -0.0008860200000000, 0.0004086200000000, -0.0002415700000000 ] - [ 0.0010342200000000, -0.0015091200000000, 0.0004701600000000 ] - [ -0.0008860200000000, -0.0002415700000000, 0.0004086200000000 ] - [ 0.0010342200000000, 0.0004701600000000, -0.0015091200000000 ] - [ -0.0004076600000000, 0.0001278900000000, 0.0001278900000000 ] - [ 0.0002116600000000, -0.0004474300000000, -0.0004474300000000 ] - [ -0.0008860200000000, -0.0002415700000000, -0.0004086200000000 ] - [ 0.0010342200000000, 0.0004701600000000, 0.0015091200000000 ] - [ -0.0004076600000000, 0.0001278900000000, -0.0001278900000000 ] - [ 0.0002116600000000, -0.0004474300000000, 0.0004474300000000 ] - [ -0.0028443200000000, -0.0004044700000000, 0.0004044700000000 ] - [ 0.0081626600000000, -0.0040012300000000, 0.0040012300000000 ] - [ -0.0008860200000000, 0.0004086200000000, 0.0002415700000000 ] - [ 0.0010342200000000, -0.0015091200000000, -0.0004701600000000 ] - [ 0.0010385700000000, -0.0015072300000000, -0.0004729100000000 ] - [ -0.0008873800000000, 0.0004065800000000, 0.0002408900000000 ] - [ 0.0083454500000000, -0.0043205700000000, 0.0043205700000000 ] - [ -0.0028422500000000, -0.0004000000000000, 0.0004000000000000 ] - [ 0.0002126100000000, -0.0004470300000000, 0.0004470300000000 ] - [ -0.0004084400000000, 0.0001273900000000, -0.0001273900000000 ] - [ 0.0010385700000000, 0.0004729100000000, 0.0015072300000000 ] - [ -0.0008873800000000, -0.0002408900000000, -0.0004065800000000 ] - [ -0.0008860200000000, -0.0004086200000000, -0.0002415700000000 ] - [ 0.0010342200000000, 0.0015091200000000, 0.0004701600000000 ] - [ -0.0028443200000000, 0.0004044700000000, -0.0004044700000000 ] - [ 0.0081626600000000, 0.0040012300000000, -0.0040012300000000 ] - [ -0.0004076600000000, -0.0001278900000000, 0.0001278900000000 ] - [ 0.0002116600000000, 0.0004474300000000, -0.0004474300000000 ] - [ -0.0008860200000000, 0.0002415700000000, 0.0004086200000000 ] - [ 0.0010342200000000, -0.0004701600000000, -0.0015091200000000 ] - [ 0.0010385700000000, -0.0004729100000000, -0.0015072300000000 ] - [ -0.0008873800000000, 0.0002408900000000, 0.0004065800000000 ] - [ 0.0002126100000000, 0.0004470300000000, -0.0004470300000000 ] - [ -0.0004084400000000, -0.0001273900000000, 0.0001273900000000 ] - [ 0.0083454500000000, 0.0043205700000000, -0.0043205700000000 ] - [ -0.0028422500000000, 0.0004000000000000, -0.0004000000000000 ] - [ 0.0010385700000000, 0.0015072300000000, 0.0004729100000000 ] - [ -0.0008873800000000, -0.0004065800000000, -0.0002408900000000 ] - [ -0.0731082200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0053373100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0035324800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021417800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0035324800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021417800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018546300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012230100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0077010100000000, -0.0000032800000000, -0.0000032800000000 ] - [ 0.0026121500000000, 0.0000025400000000, 0.0000025400000000 ] - [ -0.0077010100000000, 0.0000032800000000, -0.0000032800000000 ] - [ 0.0026121500000000, -0.0000025400000000, 0.0000025400000000 ] - [ -0.0077010100000000, -0.0000032800000000, 0.0000032800000000 ] - [ 0.0026121500000000, 0.0000025400000000, -0.0000025400000000 ] - [ -0.0077010100000000, 0.0000032800000000, 0.0000032800000000 ] - [ 0.0026121500000000, -0.0000025400000000, -0.0000025400000000 ] - [ 0.0054407900000000, 0.0000000000000000, 0.0066372800000000 ] - [ 0.0054266600000000, 0.0000000000000000, -0.0065943500000000 ] - [ 0.0004925900000000, 0.0000000000000000, 0.0006403500000000 ] - [ 0.0004963100000000, 0.0000000000000000, -0.0006395200000000 ] - [ 0.0054407900000000, 0.0000000000000000, -0.0066372800000000 ] - [ 0.0054266600000000, 0.0000000000000000, 0.0065943500000000 ] - [ 0.0004925900000000, 0.0000000000000000, -0.0006403500000000 ] - [ 0.0004963100000000, 0.0000000000000000, 0.0006395200000000 ] - [ 0.0054407900000000, 0.0066372800000000, 0.0000000000000000 ] - [ 0.0054266600000000, -0.0065943500000000, 0.0000000000000000 ] - [ 0.0054407900000000, -0.0066372800000000, 0.0000000000000000 ] - [ 0.0054266600000000, 0.0065943500000000, 0.0000000000000000 ] - [ 0.0004925900000000, 0.0006403500000000, 0.0000000000000000 ] - [ 0.0004963100000000, -0.0006395200000000, 0.0000000000000000 ] - [ 0.0004925900000000, -0.0006403500000000, 0.0000000000000000 ] - [ 0.0004963100000000, 0.0006395200000000, 0.0000000000000000 ]