# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6cf2d6d5-7662-4dd1-91cb-9ddd00156068/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 Ca4Mg4Fe3H22 / P-43m (215) / materials id 644264](https://mdr.nims.go.jp/datasets/09d2aa29-fec7-41b1-972d-f79a5e5cb699) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-43m" number: 215 Hall_symbol: "P -4 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.586802730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.586802730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.586802730000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.291019470000000, 0.291019470000000, 0.708980530000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.291019470000000, 0.708980530000000, 0.291019470000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.708980530000000, 0.291019470000000, 0.291019470000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.708980530000000, 0.708980530000000, 0.708980530000000 ] mass: 40.078000 - symbol: Mg # 5 coordinates: [ 0.786399310000000, 0.786399310000000, 0.213600690000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.786399310000000, 0.213600690000000, 0.786399310000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.213600690000000, 0.786399310000000, 0.786399310000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.213600690000000, 0.213600690000000, 0.213600690000000 ] mass: 24.305000 - symbol: Fe # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 - symbol: Fe # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 - symbol: Fe # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.238192880000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.761807120000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.761807120000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.761807120000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238192880000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.761807120000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.761807120000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.238192880000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.238192880000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761807120000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.238192880000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.238192880000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262586290000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.737413710000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.737413710000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.737413710000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.262586290000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.262586290000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.624325360000000, 0.624325360000000, 0.375674640000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.624325360000000, 0.375674640000000, 0.624325360000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.375674640000000, 0.624325360000000, 0.624325360000000 ] mass: 1.007940 - symbol: H # 33 coordinates: [ 0.375674640000000, 0.375674640000000, 0.375674640000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.151818726169745, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151818726169745, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151818726169745 ] # c*unit_cell: lattice: - [ 6.586802730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.586802730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.586802730000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.291019470000000, 0.291019470000000, 0.708980530000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.291019470000000, 0.708980530000000, 0.291019470000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.708980530000000, 0.291019470000000, 0.291019470000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.708980530000000, 0.708980530000000, 0.708980530000000 ] mass: 40.078000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.786399310000000, 0.786399310000000, 0.213600690000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.786399310000000, 0.213600690000000, 0.786399310000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.213600690000000, 0.786399310000000, 0.786399310000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.213600690000000, 0.213600690000000, 0.213600690000000 ] mass: 24.305000 reduced_to: 8 - symbol: Fe # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 9 - symbol: Fe # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 10 - symbol: Fe # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.238192880000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.761807120000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.761807120000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.761807120000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238192880000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.761807120000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.761807120000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.238192880000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.238192880000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761807120000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.238192880000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.238192880000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262586290000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.737413710000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.737413710000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.737413710000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.262586290000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.262586290000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.624325360000000, 0.624325360000000, 0.375674640000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.624325360000000, 0.375674640000000, 0.624325360000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.375674640000000, 0.624325360000000, 0.624325360000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.375674640000000, 0.375674640000000, 0.375674640000000 ] mass: 1.007940 reduced_to: 33supercell: lattice: - [ 6.586802730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.586802730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.586802730000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.291019470000000, 0.291019470000000, 0.708980530000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.291019470000000, 0.708980530000000, 0.291019470000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.708980530000000, 0.291019470000000, 0.291019470000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.708980530000000, 0.708980530000000, 0.708980530000000 ] mass: 40.078000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.786399310000000, 0.786399310000000, 0.213600690000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.786399310000000, 0.213600690000000, 0.786399310000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.213600690000000, 0.786399310000000, 0.786399310000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.213600690000000, 0.213600690000000, 0.213600690000000 ] mass: 24.305000 reduced_to: 8 - symbol: Fe # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 9 - symbol: Fe # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 10 - symbol: Fe # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.238192880000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.761807120000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.761807120000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.761807120000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238192880000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.761807120000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.761807120000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.238192880000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.238192880000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761807120000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.238192880000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.238192880000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262586290000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.737413710000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.737413710000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.737413710000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.262586290000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.262586290000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.624325360000000, 0.624325360000000, 0.375674640000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.624325360000000, 0.375674640000000, 0.624325360000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.375674640000000, 0.624325360000000, 0.624325360000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.375674640000000, 0.375674640000000, 0.375674640000000 ] mass: 1.007940 reduced_to: 33displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0609937800000000, 0.0030871300000000, -0.0030871300000000 ] - [ -0.0030683000000000, -0.0001657000000000, 0.0001657000000000 ] - [ 0.0062492100000000, 0.0001610700000000, -0.0032900200000000 ] - [ 0.0062492100000000, 0.0032900200000000, -0.0001610700000000 ] - [ 0.0033204300000000, -0.0004292000000000, 0.0004292000000000 ] - [ 0.0223677200000000, -0.0009554900000000, 0.0009554900000000 ] - [ -0.0056269700000000, -0.0006226400000000, -0.0005316500000000 ] - [ -0.0056269700000000, 0.0005316500000000, 0.0006226400000000 ] - [ 0.0014482200000000, -0.0002182100000000, 0.0008481600000000 ] - [ 0.0014482200000000, -0.0008481600000000, 0.0002182100000000 ] - [ 0.0042918900000000, 0.0007490200000000, -0.0007490200000000 ] - [ 0.0000477000000000, -0.0001636600000000, 0.0005938800000000 ] - [ -0.0000999200000000, 0.0006903600000000, 0.0001567400000000 ] - [ -0.0009086200000000, 0.0003989600000000, 0.0000704400000000 ] - [ 0.0000477000000000, -0.0005938800000000, 0.0001636600000000 ] - [ -0.0000999200000000, -0.0001567400000000, -0.0006903600000000 ] - [ -0.0009086200000000, -0.0000704400000000, -0.0003989600000000 ] - [ 0.0045105800000000, -0.0036360900000000, -0.0010028600000000 ] - [ 0.0024435600000000, -0.0005469200000000, 0.0033760200000000 ] - [ 0.0045105800000000, 0.0010028600000000, 0.0036360900000000 ] - [ 0.0024435600000000, -0.0033760200000000, 0.0005469200000000 ] - [ 0.0018097000000000, 0.0007614000000000, 0.0008181800000000 ] - [ 0.0018097000000000, -0.0008181800000000, -0.0007614000000000 ] - [ 0.0002444900000000, 0.0004608800000000, -0.0006114900000000 ] - [ 0.0002444900000000, 0.0006114900000000, -0.0004608800000000 ] - [ -0.0006087500000000, -0.0005939000000000, 0.0005939000000000 ] - [ -0.0001229900000000, -0.0001049900000000, -0.0007380300000000 ] - [ -0.0001229900000000, 0.0007380300000000, 0.0001049900000000 ] - [ 0.0016975300000000, -0.0000717200000000, 0.0000717200000000 ] - [ -0.0000846100000000, 0.0000352800000000, -0.0000352800000000 ] - [ 0.0056847500000000, 0.0000434000000000, -0.0000434000000000 ] - [ 0.0037015900000000, 0.0012667200000000, 0.0004563300000000 ] - [ 0.0037015900000000, -0.0004563300000000, -0.0012667200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0608169300000000, -0.0031389500000000, 0.0031389500000000 ] - [ 0.0030357000000000, 0.0001924100000000, -0.0001924100000000 ] - [ -0.0061926400000000, -0.0001960600000000, 0.0032235100000000 ] - [ -0.0061926400000000, -0.0032235100000000, 0.0001960600000000 ] - [ -0.0032812100000000, 0.0004649200000000, -0.0004649200000000 ] - [ -0.0223001300000000, 0.0008594000000000, -0.0008594000000000 ] - [ 0.0056227500000000, 0.0006634100000000, 0.0005608700000000 ] - [ 0.0056227500000000, -0.0005608700000000, -0.0006634100000000 ] - [ -0.0016186900000000, 0.0001729400000000, -0.0009156300000000 ] - [ -0.0016186900000000, 0.0009156300000000, -0.0001729400000000 ] - [ -0.0041730300000000, -0.0007576500000000, 0.0007576500000000 ] - [ -0.0000383400000000, 0.0001609700000000, -0.0005985400000000 ] - [ 0.0000927800000000, -0.0006935700000000, -0.0001604900000000 ] - [ 0.0009019300000000, -0.0004083000000000, -0.0000780200000000 ] - [ -0.0000383400000000, 0.0005985400000000, -0.0001609700000000 ] - [ 0.0000927800000000, 0.0001604900000000, 0.0006935700000000 ] - [ 0.0009019300000000, 0.0000780200000000, 0.0004083000000000 ] - [ -0.0047030100000000, 0.0037979400000000, 0.0010906700000000 ] - [ -0.0023897800000000, 0.0005047300000000, -0.0032706400000000 ] - [ -0.0047030100000000, -0.0010906700000000, -0.0037979400000000 ] - [ -0.0023897800000000, 0.0032706400000000, -0.0005047300000000 ] - [ -0.0018114900000000, -0.0007330500000000, -0.0007978500000000 ] - [ -0.0018114900000000, 0.0007978500000000, 0.0007330500000000 ] - [ -0.0002386400000000, -0.0004638500000000, 0.0006124200000000 ] - [ -0.0002386400000000, -0.0006124200000000, 0.0004638500000000 ] - [ 0.0006175900000000, 0.0005820100000000, -0.0005820100000000 ] - [ 0.0000997400000000, 0.0000988700000000, 0.0007464500000000 ] - [ 0.0000997400000000, -0.0007464500000000, -0.0000988700000000 ] - [ -0.0017137000000000, 0.0000781500000000, -0.0000781500000000 ] - [ 0.0001488700000000, 0.0000257200000000, -0.0000257200000000 ] - [ -0.0050978100000000, 0.0000032800000000, -0.0000032800000000 ] - [ -0.0037512100000000, -0.0011948900000000, -0.0003943400000000 ] - [ -0.0037512100000000, 0.0003943400000000, 0.0011948900000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0032734300000000, -0.0004758100000000, 0.0004758100000000 ] - [ 0.0223024900000000, 0.0006280200000000, -0.0006280200000000 ] - [ -0.0055949000000000, 0.0008854600000000, -0.0005774300000000 ] - [ -0.0055949000000000, 0.0005774300000000, -0.0008854600000000 ] - [ -0.0664044100000000, -0.0168041000000000, 0.0168041000000000 ] - [ -0.0040349300000000, -0.0005786700000000, 0.0005786700000000 ] - [ 0.0061192100000000, 0.0005810300000000, 0.0005534100000000 ] - [ 0.0061192100000000, -0.0005534100000000, -0.0005810300000000 ] - [ 0.0041433700000000, 0.0004890100000000, 0.0002534300000000 ] - [ 0.0041433700000000, -0.0002534300000000, -0.0004890100000000 ] - [ -0.0003894800000000, 0.0000736900000000, -0.0000736900000000 ] - [ 0.0005926300000000, -0.0008666100000000, 0.0001460200000000 ] - [ 0.0008062800000000, 0.0005840900000000, 0.0006476800000000 ] - [ 0.0027032400000000, 0.0002612000000000, 0.0001511000000000 ] - [ 0.0005926300000000, -0.0001460200000000, 0.0008666100000000 ] - [ 0.0008062800000000, -0.0006476800000000, -0.0005840900000000 ] - [ 0.0027032400000000, -0.0001511000000000, -0.0002612000000000 ] - [ 0.0000354500000000, -0.0001839900000000, 0.0007486800000000 ] - [ 0.0001990600000000, 0.0014059500000000, 0.0001776800000000 ] - [ 0.0000354500000000, -0.0007486800000000, 0.0001839900000000 ] - [ 0.0001990600000000, -0.0001776800000000, -0.0014059500000000 ] - [ -0.0006647400000000, 0.0000553300000000, 0.0001789200000000 ] - [ -0.0006647400000000, -0.0001789200000000, -0.0000553300000000 ] - [ 0.0074047100000000, 0.0091772200000000, 0.0022025800000000 ] - [ 0.0074047100000000, -0.0022025800000000, -0.0091772200000000 ] - [ 0.0022532000000000, -0.0024175200000000, 0.0024175200000000 ] - [ -0.0000704400000000, 0.0000251000000000, -0.0010837900000000 ] - [ -0.0000704400000000, 0.0010837900000000, -0.0000251000000000 ] - [ -0.0011925400000000, 0.0000839700000000, -0.0000839700000000 ] - [ 0.0149446700000000, 0.0110857700000000, -0.0110857700000000 ] - [ 0.0003305800000000, -0.0003683200000000, 0.0003683200000000 ] - [ -0.0012153900000000, -0.0002906400000000, -0.0000481300000000 ] - [ -0.0012153900000000, 0.0000481300000000, 0.0002906400000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0033287100000000, 0.0004261000000000, -0.0004261000000000 ] - [ -0.0223722100000000, -0.0006666100000000, 0.0006666100000000 ] - [ 0.0056534700000000, -0.0009267200000000, 0.0005268300000000 ] - [ 0.0056534700000000, -0.0005268300000000, 0.0009267200000000 ] - [ 0.0665443000000000, 0.0169393700000000, -0.0169393700000000 ] - [ 0.0040189800000000, 0.0005401000000000, -0.0005401000000000 ] - [ -0.0061425600000000, -0.0005412800000000, -0.0005226300000000 ] - [ -0.0061425600000000, 0.0005226300000000, 0.0005412800000000 ] - [ -0.0040155700000000, -0.0004123500000000, -0.0001813500000000 ] - [ -0.0040155700000000, 0.0001813500000000, 0.0004123500000000 ] - [ 0.0001344400000000, 0.0000615300000000, -0.0000615300000000 ] - [ -0.0005722600000000, 0.0008389200000000, -0.0001655500000000 ] - [ -0.0008848700000000, -0.0005724500000000, -0.0006953100000000 ] - [ -0.0026901900000000, -0.0002698300000000, -0.0001659600000000 ] - [ -0.0005722600000000, 0.0001655500000000, -0.0008389200000000 ] - [ -0.0008848700000000, 0.0006953100000000, 0.0005724500000000 ] - [ -0.0026901900000000, 0.0001659600000000, 0.0002698300000000 ] - [ -0.0000499700000000, 0.0001833400000000, -0.0007245900000000 ] - [ -0.0002023400000000, -0.0014332000000000, -0.0001787600000000 ] - [ -0.0000499700000000, 0.0007245900000000, -0.0001833400000000 ] - [ -0.0002023400000000, 0.0001787600000000, 0.0014332000000000 ] - [ 0.0006362900000000, -0.0000520600000000, -0.0001739400000000 ] - [ 0.0006362900000000, 0.0001739400000000, 0.0000520600000000 ] - [ -0.0072217000000000, -0.0088668500000000, -0.0020952300000000 ] - [ -0.0072217000000000, 0.0020952300000000, 0.0088668500000000 ] - [ -0.0022257000000000, 0.0023635400000000, -0.0023635400000000 ] - [ 0.0000536700000000, -0.0000273500000000, 0.0010739400000000 ] - [ 0.0000536700000000, -0.0010739400000000, 0.0000273500000000 ] - [ 0.0011743900000000, -0.0000817500000000, 0.0000817500000000 ] - [ -0.0150627400000000, -0.0113515600000000, 0.0113515600000000 ] - [ -0.0002722200000000, 0.0002986200000000, -0.0002986200000000 ] - [ 0.0011307700000000, 0.0003637000000000, 0.0001157600000000 ] - [ 0.0011307700000000, -0.0001157600000000, -0.0003637000000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016045000000000, -0.0001591300000000, -0.0006813800000000 ] - [ 0.0016045000000000, 0.0001591300000000, 0.0006813800000000 ] - [ 0.0014518500000000, 0.0002364200000000, -0.0008167100000000 ] - [ 0.0014518500000000, -0.0002364200000000, 0.0008167100000000 ] - [ 0.0039823600000000, 0.0003817000000000, -0.0001481300000000 ] - [ 0.0039823600000000, -0.0003817000000000, 0.0001481300000000 ] - [ 0.0041590000000000, -0.0005141400000000, 0.0001355400000000 ] - [ 0.0041590000000000, 0.0005141400000000, -0.0001355400000000 ] - [ -0.3036711800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0045693100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0096290400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000161700000000, -0.0001681200000000, -0.0000056700000000 ] - [ -0.0002718500000000, 0.0000098000000000, -0.0005384000000000 ] - [ 0.0909603000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0171743900000000, 0.0002370600000000, -0.0001177300000000 ] - [ 0.0004801900000000, 0.0001588400000000, -0.0000097700000000 ] - [ -0.0007488500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000161700000000, 0.0001681200000000, 0.0000056700000000 ] - [ -0.0002718500000000, -0.0000098000000000, 0.0005384000000000 ] - [ 0.0171743900000000, -0.0002370600000000, 0.0001177300000000 ] - [ 0.0004801900000000, -0.0001588400000000, 0.0000097700000000 ] - [ 0.0960981600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007795000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0164849700000000, 0.0003574000000000, 0.0002514300000000 ] - [ 0.0000665100000000, 0.0000043800000000, 0.0000444700000000 ] - [ 0.0035420000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0164849700000000, -0.0003574000000000, -0.0002514300000000 ] - [ 0.0000665100000000, -0.0000043800000000, -0.0000444700000000 ] - [ 0.0035422400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0039728800000000, 0.0015554200000000, 0.0015351400000000 ] - [ 0.0039728800000000, -0.0015554200000000, -0.0015351400000000 ] - [ 0.0039099500000000, -0.0014935400000000, 0.0016048200000000 ] - [ 0.0039099500000000, 0.0014935400000000, -0.0016048200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009119900000000, 0.0009119900000000, 0.0043113200000000 ] - [ -0.0008483100000000, 0.0008483100000000, 0.0041465400000000 ] - [ 0.0008483100000000, -0.0008483100000000, 0.0041465400000000 ] - [ -0.0009119900000000, -0.0009119900000000, 0.0043113200000000 ] - [ 0.0001608600000000, 0.0001608600000000, -0.0004524700000000 ] - [ -0.0002720700000000, 0.0002720700000000, -0.0000760400000000 ] - [ 0.0002720700000000, -0.0002720700000000, -0.0000760400000000 ] - [ -0.0001608600000000, -0.0001608600000000, -0.0004524700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3098087400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096299000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096299000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039776300000000 ] - [ -0.0002825800000000, 0.0000108000000000, -0.0003305300000000 ] - [ 0.0002372300000000, -0.0002021600000000, 0.0177003200000000 ] - [ -0.0002021600000000, 0.0002372300000000, 0.0177003200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039776300000000 ] - [ 0.0000108000000000, -0.0002825800000000, -0.0003305300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040123000000000 ] - [ 0.0002825800000000, -0.0000108000000000, -0.0003305300000000 ] - [ 0.0002021600000000, -0.0002372300000000, 0.0177003200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040123000000000 ] - [ -0.0002372300000000, 0.0002021600000000, 0.0177003200000000 ] - [ -0.0000108000000000, 0.0002825800000000, -0.0003305300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0929928100000000 ] - [ -0.0002736900000000, -0.0000109300000000, 0.0002596100000000 ] - [ -0.0000109300000000, -0.0002736900000000, 0.0002596100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0982529500000000 ] - [ 0.0002736900000000, 0.0000109300000000, 0.0002596100000000 ] - [ 0.0000109300000000, 0.0002736900000000, 0.0002596100000000 ] - [ 0.0010242400000000, 0.0010242400000000, -0.0007825400000000 ] - [ -0.0009544500000000, 0.0009544500000000, -0.0007439300000000 ] - [ 0.0009544500000000, -0.0009544500000000, -0.0007439300000000 ] - [ -0.0010242400000000, -0.0010242400000000, -0.0007825400000000 ]- atom: 12 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000329000000000, -0.0001840000000000, -0.0003991400000000 ] - [ 0.0046832900000000, 0.0034266900000000, 0.0007622600000000 ] - [ 0.0045258100000000, 0.0032233000000000, -0.0007292900000000 ] - [ 0.0000537700000000, -0.0001328700000000, 0.0004091300000000 ] - [ 0.0005937000000000, -0.0006298200000000, -0.0002738500000000 ] - [ 0.0000636100000000, 0.0001513700000000, 0.0000736500000000 ] - [ 0.0000219200000000, 0.0002045200000000, -0.0000325300000000 ] - [ 0.0005697200000000, -0.0007153300000000, 0.0002533600000000 ] - [ -0.0000129800000000, 0.0001589400000000, 0.0000143700000000 ] - [ 0.0171768700000000, 0.0002022300000000, 0.0003136900000000 ] - [ -0.0003277500000000, 0.0005393100000000, -0.0000063100000000 ] - [ -0.0248461200000000, -0.0057796100000000, -0.0003746400000000 ] - [ 0.0000113600000000, 0.0000631800000000, -0.0000025800000000 ] - [ -0.0000579100000000, 0.0000017100000000, -0.0000086800000000 ] - [ -0.0000891900000000, -0.0002440100000000, -0.0001345500000000 ] - [ 0.0001545300000000, 0.0001306400000000, -0.0000103400000000 ] - [ -0.0003857500000000, 0.0001659400000000, 0.0046308500000000 ] - [ -0.0017122400000000, 0.0000234300000000, 0.0000507300000000 ] - [ 0.0000104400000000, 0.0000581100000000, 0.0000024900000000 ] - [ -0.0000914700000000, -0.0002519000000000, 0.0001297700000000 ] - [ -0.0000049600000000, 0.0000000400000000, 0.0000053100000000 ] - [ -0.0000696900000000, 0.0000032600000000, 0.0000080000000000 ] - [ -0.0003979700000000, 0.0001691700000000, -0.0047084900000000 ] - [ 0.0000032200000000, 0.0001070700000000, -0.0000052300000000 ] - [ -0.0006317500000000, -0.0001002800000000, 0.0000574800000000 ] - [ -0.0000481100000000, -0.0000291300000000, 0.0000084800000000 ] - [ 0.0000157800000000, 0.0000305900000000, 0.0000057300000000 ] - [ -0.0006308900000000, -0.0001079500000000, -0.0000492300000000 ] - [ -0.0000562300000000, -0.0000293400000000, -0.0000080800000000 ] - [ 0.0008687200000000, -0.0001301400000000, 0.0000283800000000 ] - [ -0.0000936600000000, -0.0000934500000000, -0.0000004200000000 ] - [ -0.0001613900000000, -0.0000321500000000, 0.0000742200000000 ] - [ 0.0008324000000000, -0.0001995000000000, -0.0000845300000000 ]- atom: 12 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001791400000000, -0.0001242000000000, 0.0000909600000000 ] - [ 0.0037457700000000, 0.0024619200000000, 0.0008055800000000 ] - [ 0.0036863800000000, 0.0023719900000000, -0.0008092000000000 ] - [ -0.0001461900000000, -0.0000702700000000, -0.0000588300000000 ] - [ -0.0008567700000000, 0.0009041100000000, 0.0001357200000000 ] - [ 0.0002128600000000, 0.0001713400000000, 0.0002013800000000 ] - [ 0.0001583800000000, 0.0002250000000000, -0.0001459800000000 ] - [ -0.0008502900000000, 0.0007825600000000, -0.0001829400000000 ] - [ -0.0001669700000000, 0.0004831700000000, 0.0000253100000000 ] - [ 0.0001171600000000, 0.0177039900000000, 0.0002978800000000 ] - [ 0.0002814600000000, -0.0002675400000000, -0.0000074900000000 ] - [ -0.0057777300000000, -0.0215468600000000, -0.0003337700000000 ] - [ -0.0000097600000000, -0.0000481200000000, -0.0000086700000000 ] - [ -0.0000001400000000, 0.0000098600000000, 0.0000093600000000 ] - [ 0.0001344000000000, 0.0006572400000000, 0.0007794400000000 ] - [ 0.0000662700000000, 0.0001546100000000, -0.0000146500000000 ] - [ -0.0001019300000000, -0.0005588400000000, -0.0001651000000000 ] - [ -0.0000233200000000, -0.0017771800000000, 0.0000501200000000 ] - [ -0.0000102800000000, -0.0000641000000000, 0.0000080100000000 ] - [ 0.0001298000000000, 0.0006377400000000, -0.0007677800000000 ] - [ -0.0000001100000000, -0.0000048600000000, 0.0000118600000000 ] - [ -0.0000099700000000, 0.0000121200000000, -0.0000103400000000 ] - [ -0.0001072300000000, -0.0005601500000000, 0.0001698500000000 ] - [ -0.0000961200000000, -0.0006619200000000, -0.0000098300000000 ] - [ 0.0001006300000000, -0.0005200600000000, -0.0052803300000000 ] - [ 0.0001064900000000, 0.0000174500000000, 0.0000340300000000 ] - [ 0.0000194500000000, -0.0000181200000000, 0.0000092000000000 ] - [ 0.0000983000000000, -0.0005374400000000, 0.0051924600000000 ] - [ 0.0000961200000000, 0.0000185300000000, -0.0000338200000000 ] - [ -0.0001548200000000, 0.0001281900000000, 0.0001248800000000 ] - [ -0.0000802000000000, -0.0000528900000000, -0.0001017600000000 ] - [ -0.0001586000000000, 0.0000191300000000, 0.0001842800000000 ] - [ -0.0002239300000000, 0.0000536000000000, -0.0001998500000000 ]- atom: 12 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005632400000000, -0.0007122400000000, -0.0008814500000000 ] - [ 0.0010158900000000, 0.0005538500000000, 0.0017795800000000 ] - [ -0.0010158900000000, -0.0005538500000000, 0.0017795800000000 ] - [ -0.0005632400000000, 0.0007122400000000, -0.0008814500000000 ] - [ 0.0001726500000000, -0.0005375800000000, 0.0026707800000000 ] - [ -0.0007120400000000, -0.0014373800000000, -0.0006303800000000 ] - [ 0.0007120400000000, 0.0014373800000000, -0.0006303800000000 ] - [ -0.0001726500000000, 0.0005375800000000, 0.0026707800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039976800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0910469400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007618400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1097188800000000 ] - [ 0.0000048400000000, -0.0000620700000000, -0.0000631500000000 ] - [ -0.0000580100000000, -0.0000605300000000, -0.0000557300000000 ] - [ 0.0002497500000000, 0.0014841200000000, 0.0006478200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004327300000000 ] - [ -0.0004056200000000, 0.0001036300000000, -0.0003687600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0090096100000000 ] - [ -0.0000048400000000, 0.0000620700000000, -0.0000631500000000 ] - [ -0.0002497500000000, -0.0014841200000000, 0.0006478200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001175800000000 ] - [ 0.0000580100000000, 0.0000605300000000, -0.0000557300000000 ] - [ 0.0004056200000000, -0.0001036300000000, -0.0003687600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003243800000000 ] - [ -0.0000915200000000, 0.0003462300000000, -0.0003505100000000 ] - [ 0.0000471000000000, 0.0000057000000000, 0.0000066200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003764600000000 ] - [ 0.0000915200000000, -0.0003462300000000, -0.0003505100000000 ] - [ -0.0000471000000000, -0.0000057000000000, 0.0000066200000000 ] - [ -0.0012711500000000, 0.0006088200000000, 0.0000592000000000 ] - [ 0.0004816600000000, 0.0003184800000000, 0.0006483400000000 ] - [ -0.0004816600000000, -0.0003184800000000, 0.0006483400000000 ] - [ 0.0012711500000000, -0.0006088200000000, 0.0000592000000000 ]- atom: 12 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006143500000000, 0.0006787700000000, 0.0009174700000000 ] - [ -0.0010572200000000, -0.0005089600000000, -0.0018271300000000 ] - [ 0.0010572200000000, 0.0005089600000000, -0.0018271300000000 ] - [ 0.0006143500000000, -0.0006787700000000, 0.0009174700000000 ] - [ -0.0001263900000000, 0.0006058000000000, -0.0027009900000000 ] - [ 0.0007705000000000, 0.0014019500000000, 0.0006603400000000 ] - [ -0.0007705000000000, -0.0014019500000000, 0.0006603400000000 ] - [ 0.0001263900000000, -0.0006058000000000, -0.0027009900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039969900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0960181900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007604100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1146690900000000 ] - [ -0.0000051600000000, 0.0000696300000000, 0.0000632400000000 ] - [ 0.0000736500000000, 0.0000608700000000, 0.0000555700000000 ] - [ -0.0002460600000000, -0.0014502900000000, -0.0006478700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004237600000000 ] - [ 0.0004181200000000, -0.0001058000000000, 0.0004143900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0091390900000000 ] - [ 0.0000051600000000, -0.0000696300000000, 0.0000632400000000 ] - [ 0.0002460600000000, 0.0014502900000000, -0.0006478700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001278000000000 ] - [ -0.0000736500000000, -0.0000608700000000, 0.0000555700000000 ] - [ -0.0004181200000000, 0.0001058000000000, 0.0004143900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003221400000000 ] - [ 0.0000914200000000, -0.0003439200000000, 0.0004018400000000 ] - [ -0.0000417800000000, -0.0000057000000000, -0.0000065700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003753400000000 ] - [ -0.0000914200000000, 0.0003439200000000, 0.0004018400000000 ] - [ 0.0000417800000000, 0.0000057000000000, -0.0000065700000000 ] - [ 0.0013350900000000, -0.0005415200000000, -0.0001326300000000 ] - [ -0.0004191900000000, -0.0003841800000000, -0.0005844500000000 ] - [ 0.0004191900000000, 0.0003841800000000, -0.0005844500000000 ] - [ -0.0013350900000000, 0.0005415200000000, -0.0001326300000000 ]- atom: 24 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002262300000000, 0.0004487500000000, 0.0006143000000000 ] - [ -0.0001191800000000, 0.0001118000000000, -0.0001007200000000 ] - [ -0.0001030200000000, 0.0000885500000000, 0.0000459400000000 ] - [ 0.0002569200000000, 0.0004783300000000, -0.0005604100000000 ] - [ 0.0072405100000000, 0.0088791200000000, 0.0023070600000000 ] - [ -0.0000422900000000, -0.0000380200000000, 0.0001251800000000 ] - [ -0.0000779900000000, -0.0000173800000000, -0.0000361700000000 ] - [ 0.0073780100000000, 0.0091603200000000, -0.0024819900000000 ] - [ 0.0164882000000000, 0.0003579200000000, -0.0003371300000000 ] - [ 0.0000696200000000, 0.0002738000000000, -0.0000137900000000 ] - [ 0.0002625400000000, -0.0000421800000000, -0.0000258300000000 ] - [ 0.0000030700000000, -0.0000956300000000, -0.0000085000000000 ] - [ 0.0000188100000000, 0.0000016700000000, 0.0000292500000000 ] - [ -0.0003648700000000, -0.0000522600000000, -0.0051915900000000 ] - [ -0.0006315000000000, 0.0001040900000000, -0.0001032000000000 ] - [ -0.0006619800000000, 0.0001074300000000, -0.0000024700000000 ] - [ 0.0000134400000000, -0.0000327300000000, 0.0000083000000000 ] - [ 0.0000156800000000, -0.0000192400000000, 0.0000079100000000 ] - [ 0.0000168800000000, -0.0000123800000000, -0.0000291000000000 ] - [ -0.0006313900000000, 0.0000795900000000, 0.0000956400000000 ] - [ -0.0000182300000000, -0.0000302200000000, 0.0000052600000000 ] - [ -0.0003884700000000, -0.0000538200000000, 0.0052811600000000 ] - [ -0.0000018900000000, -0.0000345000000000, -0.0000082000000000 ] - [ -0.0283516800000000, -0.0189548700000000, 0.0004321700000000 ] - [ -0.0000579700000000, 0.0000746000000000, 0.0000033700000000 ] - [ 0.0007486800000000, -0.0000007200000000, 0.0009913600000000 ] - [ -0.0014695600000000, 0.0000002000000000, -0.0000449300000000 ] - [ -0.0000587100000000, 0.0000754800000000, -0.0000003000000000 ] - [ 0.0007568600000000, -0.0000022800000000, -0.0010072800000000 ] - [ -0.0001679000000000, -0.0003311500000000, -0.0002068600000000 ] - [ -0.0000274400000000, -0.0000936000000000, 0.0000442900000000 ] - [ -0.0000897700000000, -0.0000318900000000, 0.0000159000000000 ] - [ -0.0002316200000000, -0.0003988000000000, 0.0001513700000000 ]- atom: 24 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006357600000000, -0.0006357600000000, -0.0005923100000000 ] - [ 0.0007314000000000, -0.0007314000000000, 0.0016815200000000 ] - [ -0.0007314000000000, 0.0007314000000000, 0.0016815200000000 ] - [ 0.0006357600000000, 0.0006357600000000, -0.0005923100000000 ] - [ 0.0021828000000000, 0.0021828000000000, 0.0022179200000000 ] - [ 0.0011063900000000, -0.0011063900000000, -0.0011398400000000 ] - [ -0.0011063900000000, 0.0011063900000000, -0.0011398400000000 ] - [ -0.0021828000000000, -0.0021828000000000, 0.0022179200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0981810200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035484000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035484000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003279900000000 ] - [ -0.0001014100000000, 0.0000467000000000, -0.0000526100000000 ] - [ 0.0003443500000000, 0.0001055700000000, -0.0005549300000000 ] - [ 0.0001055700000000, 0.0003443500000000, -0.0005549300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003279900000000 ] - [ 0.0000467000000000, -0.0001014100000000, -0.0000526100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003780000000000 ] - [ 0.0001014100000000, -0.0000467000000000, -0.0000526100000000 ] - [ -0.0001055700000000, -0.0003443500000000, -0.0005549300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003780000000000 ] - [ -0.0003443500000000, -0.0001055700000000, -0.0005549300000000 ] - [ -0.0000467000000000, 0.0001014100000000, -0.0000526100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1185175300000000 ] - [ -0.0000747100000000, 0.0011822600000000, 0.0007515800000000 ] - [ 0.0011822600000000, -0.0000747100000000, 0.0007515800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0086701100000000 ] - [ 0.0000747100000000, -0.0011822600000000, 0.0007515800000000 ] - [ -0.0011822600000000, 0.0000747100000000, 0.0007515800000000 ] - [ -0.0001066200000000, -0.0001066200000000, -0.0003050200000000 ] - [ -0.0000161100000000, 0.0000161100000000, 0.0000844400000000 ] - [ 0.0000161100000000, -0.0000161100000000, 0.0000844400000000 ] - [ 0.0001066200000000, 0.0001066200000000, -0.0003050200000000 ]- atom: 24 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005808900000000, 0.0005808900000000, 0.0006367800000000 ] - [ -0.0007650300000000, 0.0007650300000000, -0.0017346500000000 ] - [ 0.0007650300000000, -0.0007650300000000, -0.0017346500000000 ] - [ -0.0005808900000000, -0.0005808900000000, 0.0006367800000000 ] - [ -0.0021070600000000, -0.0021070600000000, -0.0022565300000000 ] - [ -0.0010459200000000, 0.0010459200000000, 0.0012218900000000 ] - [ 0.0010459200000000, -0.0010459200000000, 0.0012218900000000 ] - [ 0.0021070600000000, 0.0021070600000000, -0.0022565300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0930705700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035428400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035428400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003140300000000 ] - [ 0.0001014000000000, -0.0000364700000000, 0.0000519400000000 ] - [ -0.0003397000000000, -0.0001028400000000, 0.0005036800000000 ] - [ -0.0001028400000000, -0.0003397000000000, 0.0005036800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003140300000000 ] - [ -0.0000364700000000, 0.0001014000000000, 0.0000519400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003655100000000 ] - [ -0.0001014000000000, 0.0000364700000000, 0.0000519400000000 ] - [ 0.0001028400000000, 0.0003397000000000, 0.0005036800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003655100000000 ] - [ 0.0003397000000000, 0.0001028400000000, 0.0005036800000000 ] - [ 0.0000364700000000, -0.0001014000000000, 0.0000519400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1133997200000000 ] - [ 0.0000748000000000, -0.0011853700000000, -0.0007536000000000 ] - [ -0.0011853700000000, 0.0000748000000000, -0.0007536000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0085158900000000 ] - [ -0.0000748000000000, 0.0011853700000000, -0.0007536000000000 ] - [ 0.0011853700000000, -0.0000748000000000, -0.0007536000000000 ] - [ 0.0001662500000000, 0.0001662500000000, 0.0002417500000000 ] - [ 0.0000794600000000, -0.0000794600000000, -0.0000256000000000 ] - [ -0.0000794600000000, 0.0000794600000000, -0.0000256000000000 ] - [ -0.0001662500000000, -0.0001662500000000, 0.0002417500000000 ]- atom: 30 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001491500000000, -0.0000227000000000, 0.0000227000000000 ] - [ 0.0051119500000000, -0.0011404100000000, 0.0011404100000000 ] - [ 0.0037505100000000, -0.0000423200000000, 0.0004001600000000 ] - [ 0.0037505100000000, -0.0004001600000000, 0.0000423200000000 ] - [ 0.0150716500000000, 0.0114094400000000, -0.0114094400000000 ] - [ 0.0003063300000000, 0.0003178900000000, -0.0003178900000000 ] - [ -0.0011810600000000, 0.0003493900000000, -0.0000647400000000 ] - [ -0.0011810600000000, 0.0000647400000000, -0.0003493900000000 ] - [ 0.0039420400000000, 0.0015295700000000, 0.0009968600000000 ] - [ 0.0039420400000000, -0.0009968600000000, -0.0015295700000000 ] - [ -0.0007482400000000, -0.0015788000000000, 0.0015788000000000 ] - [ 0.0008601700000000, -0.0001938800000000, -0.0013173200000000 ] - [ 0.0000909000000000, -0.0005682500000000, 0.0001660000000000 ] - [ 0.0000967400000000, -0.0000570900000000, 0.0001631100000000 ] - [ 0.0008601700000000, 0.0013173200000000, 0.0001938800000000 ] - [ 0.0000909000000000, -0.0001660000000000, 0.0005682500000000 ] - [ 0.0000967400000000, -0.0001631100000000, 0.0000570900000000 ] - [ -0.0001278000000000, 0.0001197400000000, -0.0004469300000000 ] - [ -0.0000173000000000, -0.0003617200000000, -0.0000631500000000 ] - [ -0.0001278000000000, 0.0004469300000000, -0.0001197400000000 ] - [ -0.0000173000000000, 0.0000631500000000, 0.0003617200000000 ] - [ 0.0006090900000000, -0.0000359900000000, -0.0001426200000000 ] - [ 0.0006090900000000, 0.0001426200000000, 0.0000359900000000 ] - [ -0.0001993600000000, -0.0003660000000000, -0.0001371200000000 ] - [ -0.0001993600000000, 0.0001371200000000, 0.0003660000000000 ] - [ -0.0002798000000000, 0.0001806000000000, -0.0001806000000000 ] - [ -0.0000583900000000, 0.0000631700000000, 0.0000476200000000 ] - [ -0.0000583900000000, -0.0000476200000000, -0.0000631700000000 ] - [ 0.0000625500000000, 0.0000140200000000, -0.0000140200000000 ] - [ -0.0374203200000000, -0.0116471100000000, 0.0116471100000000 ] - [ -0.0008186900000000, -0.0006567400000000, 0.0006567400000000 ] - [ 0.0016663300000000, 0.0006601400000000, -0.0016289200000000 ] - [ 0.0016663300000000, 0.0016289200000000, -0.0006601400000000 ]- atom: 30 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000822500000000, -0.0000351200000000, 0.0000351200000000 ] - [ -0.0056705700000000, 0.0013239500000000, -0.0013239500000000 ] - [ -0.0036992500000000, -0.0000064400000000, -0.0004545200000000 ] - [ -0.0036992500000000, 0.0004545200000000, 0.0000064400000000 ] - [ -0.0149344900000000, -0.0110209000000000, 0.0110209000000000 ] - [ -0.0002910600000000, -0.0003425400000000, 0.0003425400000000 ] - [ 0.0011633200000000, -0.0003205100000000, 0.0000984300000000 ] - [ 0.0011633200000000, -0.0000984300000000, 0.0003205100000000 ] - [ -0.0039462400000000, -0.0015195100000000, -0.0009828600000000 ] - [ -0.0039462400000000, 0.0009828600000000, 0.0015195100000000 ] - [ 0.0007703600000000, 0.0015613400000000, -0.0015613400000000 ] - [ -0.0008408200000000, 0.0001847300000000, 0.0012782200000000 ] - [ -0.0000903700000000, 0.0005877400000000, -0.0001636100000000 ] - [ -0.0000829500000000, 0.0000559500000000, -0.0001618800000000 ] - [ -0.0008408200000000, -0.0012782200000000, -0.0001847300000000 ] - [ -0.0000903700000000, 0.0001636100000000, -0.0005877400000000 ] - [ -0.0000829500000000, 0.0001618800000000, -0.0000559500000000 ] - [ 0.0001274500000000, -0.0001188400000000, 0.0004649400000000 ] - [ 0.0000166700000000, 0.0003352400000000, 0.0000624800000000 ] - [ 0.0001274500000000, -0.0004649400000000, 0.0001188400000000 ] - [ 0.0000166700000000, -0.0000624800000000, -0.0003352400000000 ] - [ -0.0006329800000000, 0.0000387700000000, 0.0001433400000000 ] - [ -0.0006329800000000, -0.0001433400000000, -0.0000387700000000 ] - [ 0.0002001300000000, 0.0003645500000000, 0.0001375000000000 ] - [ 0.0002001300000000, -0.0001375000000000, -0.0003645500000000 ] - [ 0.0002720900000000, -0.0001775400000000, 0.0001775400000000 ] - [ 0.0000588200000000, -0.0000628200000000, -0.0000504900000000 ] - [ 0.0000588200000000, 0.0000504900000000, 0.0000628200000000 ] - [ -0.0000529000000000, -0.0000141400000000, 0.0000141400000000 ] - [ 0.0378606400000000, 0.0112320700000000, -0.0112320700000000 ] - [ 0.0008879500000000, 0.0005940900000000, -0.0005940900000000 ] - [ -0.0017359300000000, -0.0005904500000000, 0.0016980700000000 ] - [ -0.0017359300000000, -0.0016980700000000, 0.0005904500000000 ]