# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f571f24c-e16c-4474-bf8c-7cab9d65b548/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 Hg3(SeCl)2 / I2_13 (199) / materials id 27851](https://mdr.nims.go.jp/datasets/1c7aa725-fd1b-4a08-ad2b-671e59c69917) ## 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: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.533714480000000, 4.533714480000000, 4.533714480000000 ] # a - [ 4.533714480000000, -4.533714480000000, 4.533714480000000 ] # b - [ 4.533714480000000, 4.533714480000000, -4.533714480000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.474774400000000, 0.474774400000000, 0.474774400000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.025225600000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.025225600000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.025225600000000 ] mass: 35.453000 - symbol: Se # 5 coordinates: [ 0.948926940000000, 0.948926940000000, 0.948926940000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.551073060000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.551073060000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.551073060000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: Hg # 9 coordinates: [ 0.311189160000000, 0.561189160000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.561189160000000, 0.750000000000000, 0.311189160000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.750000000000000, 0.311189160000000, 0.561189160000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.938810840000000, 0.250000000000000, 0.188810840000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.250000000000000, 0.188810840000000, 0.938810840000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.188810840000000, 0.938810840000000, 0.250000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.110284845286508, 0.110284845286508 ] # a* - [ 0.110284845286508, 0.000000000000000, 0.110284845286508 ] # b* - [ 0.110284845286508, 0.110284845286508, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.067428960000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.067428960000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.067428960000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.737387200000000, 0.737387200000000, 0.737387200000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.762612800000000, 0.737387200000000, 0.262612800000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.737387200000000, 0.262612800000000, 0.762612800000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.262612800000000, 0.762612800000000, 0.737387200000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.237387200000000, 0.237387200000000, 0.237387200000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.262612800000000, 0.237387200000000, 0.762612800000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 7 coordinates: [ 0.237387200000000, 0.762612800000000, 0.262612800000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 8 coordinates: [ 0.762612800000000, 0.262612800000000, 0.237387200000000 ] mass: 35.453000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.474463470000000, 0.474463470000000, 0.474463470000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.025536530000000, 0.474463470000000, 0.525536530000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.525536530000000, 0.025536530000000, 0.474463470000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.974463470000000, 0.025536530000000, 0.525536530000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.974463470000000, 0.974463470000000, 0.974463470000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.525536530000000, 0.974463470000000, 0.025536530000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.025536530000000, 0.525536530000000, 0.974463470000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.474463470000000, 0.525536530000000, 0.025536530000000 ] mass: 78.960000 reduced_to: 12 - symbol: Hg # 17 coordinates: [ 0.000000000000000, 0.750000000000000, 0.561189160000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.250000000000000, 0.061189160000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.061189160000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.750000000000000, 0.438810840000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.938810840000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.000000000000000, 0.250000000000000, 0.938810840000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.061189160000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 24 coordinates: [ 0.750000000000000, 0.561189160000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 25 coordinates: [ 0.561189160000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 26 coordinates: [ 0.250000000000000, 0.938810840000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 27 coordinates: [ 0.438810840000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.438810840000000 ] mass: 200.590000 reduced_to: 22supercell: lattice: - [ 9.067428960000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.067428960000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.067428960000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.737387200000000, 0.737387200000000, 0.737387200000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.762612800000000, 0.737387200000000, 0.262612800000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.737387200000000, 0.262612800000000, 0.762612800000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.262612800000000, 0.762612800000000, 0.737387200000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.237387200000000, 0.237387200000000, 0.237387200000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.262612800000000, 0.237387200000000, 0.762612800000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 7 coordinates: [ 0.237387200000000, 0.762612800000000, 0.262612800000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 8 coordinates: [ 0.762612800000000, 0.262612800000000, 0.237387200000000 ] mass: 35.453000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.474463470000000, 0.474463470000000, 0.474463470000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.025536530000000, 0.474463470000000, 0.525536530000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.525536530000000, 0.025536530000000, 0.474463470000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.974463470000000, 0.025536530000000, 0.525536530000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.974463470000000, 0.974463470000000, 0.974463470000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.525536530000000, 0.974463470000000, 0.025536530000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.025536530000000, 0.525536530000000, 0.974463470000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.474463470000000, 0.525536530000000, 0.025536530000000 ] mass: 78.960000 reduced_to: 12 - symbol: Hg # 17 coordinates: [ 0.000000000000000, 0.750000000000000, 0.561189160000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.250000000000000, 0.061189160000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.061189160000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.750000000000000, 0.438810840000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.938810840000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.000000000000000, 0.250000000000000, 0.938810840000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.061189160000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 24 coordinates: [ 0.750000000000000, 0.561189160000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 25 coordinates: [ 0.561189160000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 26 coordinates: [ 0.250000000000000, 0.938810840000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 27 coordinates: [ 0.438810840000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.438810840000000 ] mass: 200.590000 reduced_to: 22born_effective_charge:- # 1 (Cl) - [ -1.902673230000000, 0.492410780000000, 0.204559600000000 ] - [ 0.204559600000000, -1.902673230000000, 0.492410780000000 ] - [ 0.492410780000000, 0.204559600000000, -1.902673230000000 ]- # 2 (Cl) - [ -1.902673230000000, -0.492410780000000, 0.204559600000000 ] - [ -0.204559600000000, -1.902673230000000, -0.492410780000000 ] - [ 0.492410780000000, -0.204559600000000, -1.902673230000000 ]- # 3 (Cl) - [ -1.902673230000000, -0.492410780000000, -0.204559600000000 ] - [ -0.204559600000000, -1.902673230000000, 0.492410780000000 ] - [ -0.492410780000000, 0.204559600000000, -1.902673230000000 ]- # 4 (Cl) - [ -1.902673230000000, 0.492410780000000, -0.204559600000000 ] - [ 0.204559600000000, -1.902673230000000, -0.492410780000000 ] - [ -0.492410780000000, -0.204559600000000, -1.902673230000000 ]- # 5 (Se) - [ -1.215227460000000, 0.347819600000000, 0.279146520000000 ] - [ 0.279146520000000, -1.215227460000000, 0.347819600000000 ] - [ 0.347819600000000, 0.279146520000000, -1.215227460000000 ]- # 6 (Se) - [ -1.215227460000000, -0.347819600000000, 0.279146520000000 ] - [ -0.279146520000000, -1.215227460000000, -0.347819600000000 ] - [ 0.347819600000000, -0.279146520000000, -1.215227460000000 ]- # 7 (Se) - [ -1.215227460000000, 0.347819600000000, -0.279146520000000 ] - [ 0.279146520000000, -1.215227460000000, -0.347819600000000 ] - [ -0.347819600000000, -0.279146520000000, -1.215227460000000 ]- # 8 (Se) - [ -1.215227460000000, -0.347819600000000, -0.279146520000000 ] - [ -0.279146520000000, -1.215227460000000, 0.347819600000000 ] - [ -0.347819600000000, 0.279146520000000, -1.215227460000000 ]- # 9 (Hg) - [ 2.079011700000000, 0.595503630000000, 0.000000000000000 ] - [ 0.044829180000000, 2.271526620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.885263070000000 ]- # 10 (Hg) - [ 2.271526620000000, 0.000000000000000, 0.044829180000000 ] - [ 0.000000000000000, 1.885263070000000, 0.000000000000000 ] - [ 0.595503630000000, 0.000000000000000, 2.079011700000000 ]- # 11 (Hg) - [ 1.885263070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.079011700000000, 0.595503630000000 ] - [ 0.000000000000000, 0.044829180000000, 2.271526620000000 ]- # 12 (Hg) - [ 2.271526620000000, 0.000000000000000, -0.044829180000000 ] - [ 0.000000000000000, 1.885263070000000, -0.000000000000000 ] - [ -0.595503630000000, -0.000000000000000, 2.079011700000000 ]- # 13 (Hg) - [ 1.885263070000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.079011700000000, -0.595503630000000 ] - [ -0.000000000000000, -0.044829180000000, 2.271526620000000 ]- # 14 (Hg) - [ 2.079011700000000, -0.595503630000000, -0.000000000000000 ] - [ -0.044829180000000, 2.271526620000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.885263070000000 ]dielectric_constant: - [ 6.394213950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.394213950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.394213950000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0189928600000000, 0.0035715200000000, 0.0037778100000000 ] - [ 0.0000486200000000, -0.0010388800000000, 0.0008778600000000 ] - [ -0.0019029300000000, 0.0005974000000000, 0.0010394400000000 ] - [ 0.0024159700000000, 0.0008784600000000, -0.0005994000000000 ] - [ 0.0013529900000000, -0.0015613300000000, -0.0015638900000000 ] - [ 0.0024623500000000, -0.0004378700000000, 0.0010456900000000 ] - [ 0.0007258100000000, 0.0014465500000000, 0.0004325600000000 ] - [ -0.0004623500000000, 0.0010482800000000, -0.0014478300000000 ] - [ 0.0009882600000000, 0.0021744000000000, 0.0021496000000000 ] - [ 0.0007838100000000, -0.0018763700000000, -0.0042048300000000 ] - [ 0.0016894500000000, -0.0026191600000000, 0.0028580500000000 ] - [ 0.0034268900000000, 0.0022100500000000, -0.0034971100000000 ] - [ 0.0011577400000000, 0.0010264500000000, 0.0007803300000000 ] - [ 0.0013017200000000, -0.0017532100000000, -0.0031161500000000 ] - [ 0.0001749900000000, -0.0015936100000000, 0.0017413500000000 ] - [ 0.0014540600000000, 0.0009865200000000, -0.0020898500000000 ] - [ 0.0034720900000000, -0.0003045100000000, -0.0004447100000000 ] - [ -0.0024165300000000, 0.0000644900000000, -0.0000966800000000 ] - [ -0.0004638200000000, -0.0005637500000000, 0.0006872500000000 ] - [ 0.0018554400000000, 0.0003960500000000, 0.0002126500000000 ] - [ 0.0010431500000000, 0.0005543400000000, 0.0007657400000000 ] - [ 0.0001703700000000, 0.0001794200000000, 0.0008791800000000 ] - [ 0.0002638800000000, 0.0003486200000000, 0.0000506700000000 ] - [ -0.0000139100000000, -0.0003785300000000, 0.0001913900000000 ] - [ 0.0018839500000000, -0.0018855800000000, -0.0000328500000000 ] - [ -0.0013694100000000, -0.0002046700000000, 0.0001457600000000 ] - [ -0.0006087700000000, -0.0010284700000000, -0.0000712800000000 ] - [ -0.0004409500000000, -0.0002366200000000, -0.0004707200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0168729100000000, -0.0055927900000000, -0.0053872000000000 ] - [ 0.0018184300000000, -0.0008301700000000, 0.0009861400000000 ] - [ 0.0000385700000000, 0.0012701400000000, 0.0008313300000000 ] - [ -0.0005576500000000, 0.0009867700000000, -0.0012716900000000 ] - [ -0.0032135500000000, -0.0003064600000000, -0.0003089500000000 ] - [ -0.0005963400000000, -0.0014337700000000, 0.0008253200000000 ] - [ -0.0025873600000000, 0.0004206700000000, 0.0014291100000000 ] - [ 0.0023279800000000, 0.0008280100000000, -0.0004214100000000 ] - [ 0.0003798800000000, -0.0008277300000000, -0.0007989500000000 ] - [ -0.0021314700000000, 0.0032000200000000, 0.0027938700000000 ] - [ -0.0030573100000000, 0.0012719700000000, -0.0015106100000000 ] - [ -0.0020417300000000, -0.0035328900000000, 0.0020902200000000 ] - [ 0.0002167200000000, 0.0003535600000000, 0.0005979600000000 ] - [ -0.0026693300000000, 0.0031411000000000, 0.0017734000000000 ] - [ -0.0015483400000000, 0.0002313600000000, -0.0003736800000000 ] - [ -0.0000721400000000, -0.0023564200000000, 0.0007334600000000 ] - [ -0.0031703500000000, 0.0003176300000000, 0.0000809800000000 ] - [ 0.0024128300000000, -0.0002374300000000, 0.0000978400000000 ] - [ 0.0002941100000000, 0.0005551200000000, -0.0006756000000000 ] - [ -0.0018498900000000, -0.0002276700000000, -0.0002232400000000 ] - [ -0.0008634400000000, -0.0005482800000000, -0.0007587600000000 ] - [ -0.0001676500000000, -0.0001835900000000, -0.0007061200000000 ] - [ -0.0002620700000000, -0.0003530400000000, -0.0002110600000000 ] - [ 0.0000097200000000, 0.0001770500000000, -0.0001663700000000 ] - [ -0.0021363400000000, 0.0020454900000000, 0.0000349100000000 ] - [ 0.0013724800000000, 0.0003723300000000, -0.0001493300000000 ] - [ 0.0007550000000000, 0.0010212200000000, 0.0000669500000000 ] - [ 0.0004263500000000, 0.0002377800000000, 0.0006214900000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006250100000000, 0.0005442600000000, 0.0005713800000000 ] - [ 0.0024000500000000, 0.0004809300000000, -0.0010176500000000 ] - [ -0.0001649700000000, -0.0012509600000000, 0.0034678500000000 ] - [ 0.0033041600000000, -0.0025556500000000, -0.0026008000000000 ] - [ -0.0004657300000000, -0.0008458700000000, -0.0006021200000000 ] - [ 0.0029154700000000, 0.0018541000000000, 0.0000241500000000 ] - [ 0.0018028200000000, -0.0001179600000000, 0.0033758300000000 ] - [ 0.0018005000000000, -0.0015120900000000, -0.0038022200000000 ] - [ -0.0839634400000000, -0.0002521100000000, -0.0006636300000000 ] - [ 0.0007409900000000, -0.0008980000000000, -0.0011954800000000 ] - [ -0.0026896700000000, -0.0011805400000000, 0.0004848900000000 ] - [ 0.0010359800000000, -0.0005518100000000, -0.0005121700000000 ] - [ 0.0012146900000000, 0.0004011700000000, 0.0004000100000000 ] - [ -0.0009101400000000, 0.0005122100000000, -0.0007750100000000 ] - [ -0.0005671400000000, -0.0007759400000000, 0.0005508300000000 ] - [ -0.0005686300000000, -0.0004786500000000, 0.0009063700000000 ] - [ -0.0012688100000000, -0.0008876600000000, -0.0006236300000000 ] - [ -0.0002863000000000, 0.0005615200000000, -0.0006660000000000 ] - [ -0.0006454900000000, -0.0006391100000000, 0.0007027300000000 ] - [ 0.0713042300000000, -0.0008787100000000, 0.0084668300000000 ] - [ -0.0003230100000000, 0.0000539600000000, 0.0000811600000000 ] - [ -0.0006334000000000, 0.0002581200000000, 0.0003148200000000 ] - [ -0.0000582600000000, -0.0000278700000000, 0.0003007900000000 ] - [ 0.0002656800000000, 0.0002154400000000, -0.0002384300000000 ] - [ 0.0006752500000000, -0.0000527400000000, 0.0002653000000000 ] - [ -0.0000505800000000, 0.0008617400000000, 0.0005348400000000 ] - [ 0.0021090900000000, -0.0014210200000000, -0.0061685100000000 ] - [ 0.0036516500000000, 0.0085832300000000, -0.0015821300000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012354300000000, -0.0024039000000000, -0.0024303700000000 ] - [ -0.0005164300000000, -0.0023409100000000, 0.0028734300000000 ] - [ -0.0016931800000000, 0.0031184100000000, -0.0016066100000000 ] - [ -0.0014437900000000, 0.0044428500000000, 0.0007427400000000 ] - [ -0.0014090400000000, -0.0010279100000000, -0.0012744800000000 ] - [ -0.0010571500000000, -0.0037323900000000, 0.0018489100000000 ] - [ -0.0036676400000000, 0.0019972500000000, -0.0015175400000000 ] - [ 0.0000757000000000, 0.0033773900000000, 0.0019405600000000 ] - [ 0.0822096300000000, 0.0022535500000000, 0.0018552500000000 ] - [ -0.0020108600000000, 0.0022560200000000, -0.0001702300000000 ] - [ 0.0013117800000000, -0.0001553300000000, 0.0009002900000000 ] - [ 0.0003311700000000, -0.0008166400000000, -0.0008594000000000 ] - [ 0.0001458300000000, 0.0009702700000000, 0.0009692000000000 ] - [ -0.0004546800000000, 0.0008601600000000, -0.0005933300000000 ] - [ -0.0008026900000000, -0.0005941800000000, 0.0008167300000000 ] - [ 0.0019620900000000, -0.0008932100000000, -0.0022467200000000 ] - [ 0.0012738300000000, 0.0008868300000000, 0.0004561700000000 ] - [ 0.0002951300000000, -0.0007291300000000, 0.0006701700000000 ] - [ 0.0004792400000000, 0.0006412800000000, -0.0007007300000000 ] - [ -0.0682957600000000, 0.0006629700000000, -0.0081075700000000 ] - [ 0.0004987100000000, -0.0000624600000000, -0.0000797300000000 ] - [ 0.0006449000000000, -0.0002576100000000, -0.0001437100000000 ] - [ 0.0000464300000000, 0.0000375800000000, -0.0004681800000000 ] - [ -0.0002737300000000, -0.0003863400000000, 0.0002419800000000 ] - [ -0.0008569500000000, 0.0000492100000000, -0.0002719800000000 ] - [ 0.0000509300000000, -0.0006933500000000, -0.0005377600000000 ] - [ -0.0018933000000000, 0.0013814500000000, 0.0059343000000000 ] - [ -0.0037147400000000, -0.0088418500000000, 0.0017586200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0022612800000000, -0.0007588100000000, -0.0028134100000000 ] - [ 0.0004924900000000, -0.0011529600000000, -0.0000864900000000 ] - [ -0.0007680300000000, 0.0007846700000000, 0.0003876000000000 ] - [ 0.0043812400000000, 0.0011169800000000, 0.0011191700000000 ] - [ -0.0006569800000000, -0.0010352500000000, -0.0015025400000000 ] - [ 0.0011088600000000, -0.0010796600000000, 0.0014894300000000 ] - [ -0.0013579700000000, 0.0007167000000000, 0.0019632000000000 ] - [ 0.0011844400000000, 0.0008406900000000, -0.0003852800000000 ] - [ -0.0005954800000000, 0.0004473900000000, 0.0006353500000000 ] - [ 0.0029673100000000, -0.0075630600000000, -0.0021223300000000 ] - [ -0.0019463300000000, -0.0009270300000000, 0.0007368500000000 ] - [ 0.0043981900000000, -0.0090054300000000, 0.0006800000000000 ] - [ 0.0006359900000000, 0.0000145900000000, 0.0000390500000000 ] - [ -0.0013227800000000, 0.0001404500000000, -0.0006280700000000 ] - [ -0.0007394200000000, -0.0013503300000000, 0.0013191300000000 ] - [ 0.0000456900000000, -0.0012137800000000, -0.0007447800000000 ] - [ -0.0192237200000000, 0.0102186300000000, -0.0002284800000000 ] - [ 0.0007072600000000, 0.0047613200000000, -0.0012302400000000 ] - [ -0.0007938700000000, -0.0012329100000000, -0.0008484100000000 ] - [ 0.0007484100000000, 0.0049140400000000, 0.0012163000000000 ] - [ -0.0005987700000000, -0.0012134200000000, 0.0009006300000000 ] - [ 0.0005081400000000, 0.0002381500000000, 0.0000834000000000 ] - [ -0.0007814400000000, 0.0001862700000000, -0.0000781800000000 ] - [ -0.0001332300000000, 0.0031692000000000, -0.0021345300000000 ] - [ 0.0028249900000000, -0.0021302400000000, -0.0003010500000000 ] - [ -0.0001436700000000, 0.0033692100000000, 0.0021573300000000 ] - [ 0.0030061900000000, -0.0021614900000000, 0.0002979900000000 ] - [ 0.0037912000000000, -0.0000939300000000, 0.0000783700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012183000000000, -0.0009389500000000, -0.0009826500000000 ] - [ 0.0011701200000000, 0.0009209200000000, 0.0010033500000000 ] - [ -0.0011159100000000, -0.0004356600000000, 0.0016978700000000 ] - [ 0.0005959000000000, 0.0009173300000000, -0.0009151700000000 ] - [ -0.0005804200000000, -0.0033467000000000, -0.0002550900000000 ] - [ 0.0007521700000000, -0.0023032900000000, 0.0001736300000000 ] - [ -0.0006959200000000, 0.0027866800000000, 0.0008655300000000 ] - [ 0.0012827200000000, -0.0014801900000000, -0.0016180300000000 ] - [ -0.0002048900000000, 0.0009562800000000, 0.0009530900000000 ] - [ -0.0092344900000000, 0.0689694300000000, 0.0051337500000000 ] - [ -0.0015689400000000, -0.0004154500000000, 0.0004155200000000 ] - [ -0.0081961200000000, 0.0706314300000000, -0.0069760000000000 ] - [ 0.0006528900000000, 0.0003940800000000, 0.0013836800000000 ] - [ -0.0009433200000000, 0.0006325900000000, -0.0007655300000000 ] - [ -0.0007182000000000, -0.0009732500000000, -0.0000197800000000 ] - [ 0.0004268500000000, -0.0007339100000000, -0.0006046400000000 ] - [ 0.0102246500000000, -0.1451705700000000, 0.0004730100000000 ] - [ 0.0059785400000000, 0.0041323200000000, -0.0008805800000000 ] - [ -0.0024783100000000, 0.0007135800000000, 0.0059419200000000 ] - [ 0.0059411200000000, 0.0042472500000000, 0.0008686600000000 ] - [ -0.0023185200000000, 0.0007428700000000, -0.0059777700000000 ] - [ -0.0002379900000000, 0.0015358500000000, 0.0000838800000000 ] - [ 0.0001860800000000, 0.0002123700000000, -0.0000846900000000 ] - [ 0.0006293600000000, -0.0003124600000000, -0.0002998700000000 ] - [ 0.0003870700000000, -0.0001374500000000, 0.0006305400000000 ] - [ 0.0006307700000000, -0.0001381000000000, 0.0002994000000000 ] - [ 0.0005588000000000, -0.0001395600000000, -0.0006298100000000 ] - [ 0.0000942800000000, -0.0012674400000000, 0.0000857900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012262300000000, -0.0012146000000000, 0.0011027000000000 ] - [ 0.0003773000000000, -0.0012479900000000, 0.0002452200000000 ] - [ -0.0017268500000000, 0.0006427700000000, 0.0018922500000000 ] - [ 0.0012262300000000, 0.0012146000000000, 0.0011027000000000 ] - [ -0.0007957000000000, -0.0007820900000000, -0.0013216000000000 ] - [ 0.0017268500000000, -0.0006427700000000, 0.0018922500000000 ] - [ -0.0003773000000000, 0.0012479900000000, 0.0002452200000000 ] - [ 0.0007957000000000, 0.0007820900000000, -0.0013216000000000 ] - [ 0.0001409300000000, 0.0009879500000000, 0.0014517700000000 ] - [ -0.0023717300000000, 0.0014900600000000, 0.0013078100000000 ] - [ -0.0001409300000000, -0.0009879500000000, 0.0014517700000000 ] - [ 0.0023717300000000, -0.0014900600000000, 0.0013078100000000 ] - [ 0.0010705800000000, 0.0013268400000000, 0.0001178200000000 ] - [ -0.0004559400000000, -0.0000954500000000, -0.0010952800000000 ] - [ -0.0010705800000000, -0.0013268400000000, 0.0001178200000000 ] - [ 0.0004559400000000, 0.0000954500000000, -0.0010952800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0163432500000000 ] - [ -0.0024204800000000, -0.0006450000000000, -0.0006941100000000 ] - [ -0.0006453700000000, 0.0048069700000000, 0.0041922500000000 ] - [ 0.0024204800000000, 0.0006450000000000, -0.0006941100000000 ] - [ 0.0006453700000000, -0.0048069700000000, 0.0041922500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008969900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001885200000000 ] - [ 0.0004713200000000, -0.0007040300000000, 0.0029134900000000 ] - [ -0.0006992400000000, 0.0032751800000000, -0.0002277100000000 ] - [ -0.0004713200000000, 0.0007040300000000, 0.0029134900000000 ] - [ 0.0006992400000000, -0.0032751800000000, -0.0002277100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023404400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007040000000000, -0.0006596500000000, -0.0029198600000000 ] - [ 0.0014694800000000, -0.0006245900000000, 0.0016093500000000 ] - [ -0.0001414000000000, 0.0012190900000000, -0.0000145800000000 ] - [ 0.0007040000000000, 0.0006596500000000, -0.0029198600000000 ] - [ -0.0010575900000000, -0.0010846200000000, -0.0005661100000000 ] - [ 0.0001414000000000, -0.0012190900000000, -0.0000145800000000 ] - [ -0.0014694800000000, 0.0006245900000000, 0.0016093500000000 ] - [ 0.0010575900000000, 0.0010846200000000, -0.0005661100000000 ] - [ 0.0012198500000000, 0.0003855800000000, -0.0000810300000000 ] - [ 0.0009692700000000, -0.0000442200000000, -0.0026931000000000 ] - [ -0.0012198500000000, -0.0003855800000000, -0.0000810300000000 ] - [ -0.0009692700000000, 0.0000442200000000, -0.0026931000000000 ] - [ 0.0003009300000000, 0.0000356100000000, 0.0012416100000000 ] - [ -0.0009142900000000, 0.0014591100000000, -0.0002735200000000 ] - [ -0.0003009300000000, -0.0000356100000000, 0.0012416100000000 ] - [ 0.0009142900000000, -0.0014591100000000, -0.0002735200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0161420700000000 ] - [ 0.0023760400000000, 0.0004714000000000, 0.0006992000000000 ] - [ 0.0004707700000000, -0.0048687800000000, -0.0041862400000000 ] - [ -0.0023760400000000, -0.0004714000000000, 0.0006992000000000 ] - [ -0.0004707700000000, 0.0048687800000000, -0.0041862400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010595700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000281800000000 ] - [ -0.0004744200000000, 0.0005208200000000, -0.0029168600000000 ] - [ 0.0005256400000000, -0.0032634500000000, 0.0002233800000000 ] - [ 0.0004744200000000, -0.0005208200000000, -0.0029168600000000 ] - [ -0.0005256400000000, 0.0032634500000000, 0.0002233800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025257000000000 ]