mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 06:25:15 -04:00
8052 lines
376 KiB
Groff
8052 lines
376 KiB
Groff
################################################################################
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#
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# All-electron (full nuclear potential) definitions in the GTH-format:
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#
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# Element symbol Name of the potential Alias names
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# n_elec(s) n_elec(p) n_elec(d) ...
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# r_loc 0
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#
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# n_elec : Number of electrons for each angular momentum quantum number
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# (electronic configuration -> s p d ...)
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# r_loc : Radius for the local part defined by the Gaussian function
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# exponent alpha_erf
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#
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################################################################################
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#
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H ALLELECTRON ALL
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1 0 0
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0.20000000 0
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#
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He ALLELECTRON ALL
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2 0 0
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0.20000000 0
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#
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Li ALLELECTRON ALL
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3 0 0
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0.40000000 0
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#
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Be ALLELECTRON ALL
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4 0 0
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0.32500000 0
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#
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B ALLELECTRON ALL
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4 1 0
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0.43392956 0
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#
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C ALLELECTRON ALL
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4 2 0
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0.34883045 0
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#
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N ALLELECTRON ALL
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4 3 0
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0.28917923 0
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#
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O ALLELECTRON ALL
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4 4 0
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0.24762086 0
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#
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F ALLELECTRON ALL
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4 5 0
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0.21852465 0
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#
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Ne ALLELECTRON ALL
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4 6 0
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0.19000000 0
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#
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Na ALLELECTRON ALL
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5 6 0
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0.24631780 0
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#
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Mg ALLELECTRON ALL
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6 6 0
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0.21094954 0
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#
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Al ALLELECTRON ALL
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6 7 0
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0.45000000 0
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#
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Si ALLELECTRON ALL
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6 8 0
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0.44000000 0
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#
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P ALLELECTRON ALL
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6 9 0
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0.43000000 0
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#
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S ALLELECTRON ALL
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6 10 0
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0.42000000 0
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#
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Cl ALLELECTRON ALL
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6 11 0
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0.41000000 0
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#
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Ar ALLELECTRON ALL
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6 12 0
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0.40000000 0
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#
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K ALLELECTRON ALL
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7 12 0
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0.40000000 0
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#
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Ca ALLELECTRON ALL
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8 12 0
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0.39000000 0
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#
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Sc ALLELECTRON ALL
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8 12 1
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0.38500000 0
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#
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Ti ALLELECTRON ALL
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8 12 2
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0.3800000 0
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#
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V ALLELECTRON ALL
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8 12 3
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0.37500000 0
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#
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Cr ALLELECTRON ALL
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8 12 4
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0.37000000 0
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#
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Mn ALLELECTRON ALL
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8 12 5
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0.36500000 0
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#
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Fe ALLELECTRON ALL
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8 12 6
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0.36000000 0
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#
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Co ALLELECTRON ALL
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8 12 7
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0.35500000 0
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#
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Ni ALLELECTRON ALL
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8 12 8
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0.35000000 0
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#
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Cu ALLELECTRON ALL
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8 12 9
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0.53000000 0
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#
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Zn ALLELECTRON ALL
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8 12 10
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0.34000000 0
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#
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Ga ALLELECTRON ALL
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8 13 10
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0.49000000 0
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#
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Ge ALLELECTRON ALL
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8 14 10
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0.54000000 0
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#
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As ALLELECTRON ALL
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8 15 10
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0.52000000 0
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#
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Se ALLELECTRON ALL
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8 16 10
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0.51000000 0
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#
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Br ALLELECTRON ALL
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8 17 10
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0.50000000 0
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#
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Kr ALLELECTRON ALL
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8 18 10
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0.50000000 0
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#
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################################################################################
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#
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# GTH POTENTIALS OPTIMIZED USING THE UZH PROTOCOL
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################################################################################
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#
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# HISTORY:
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# Version 1.0 May 2021 PBE:GGA
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# SCAN:MGGA
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# PBE0:HYB
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#
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################################################################################
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#
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# GTH Pseudopotentials optimized for PBE
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#
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# &METHOD
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# METHOD_TYPE KOHN-SHAM
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# RELATIVISTIC DKH(3)
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# &XC
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# &XC_FUNCTIONAL PBE
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# &END XC_FUNCTIONAL
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# &END XC
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# &END METHOD
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#
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# &POTENTIAL
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# CONFINEMENT_TYPE BARRIER
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# CONFINEMENT 200. 4.0 12.0
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# &END POTENTIAL
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#
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# &POWELL
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# WEIGHT_PSIR0 0.0
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# TARGET_POT_SEMICORE [eV] 0.003000
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# TARGET_POT_VALENCE [eV] 0.000300
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# TARGET_POT_VIRTUAL [eV] 0.003000
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# &END
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#
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# Pseudopotential form
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#
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# Atom Zcore Zval NC NPS NPP NPD NPF
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# 1 H 0 1 2 0 0 0 0
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# 2 He 0 2 2 0 0 0 0
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# 3 Li 2 1 2 1 1 0 0
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# 0 3 4 0 0 0 0
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# 4 Be 2 2 2 1 1 0 0
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# 0 4 4 0 0 0 0
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# 5 B 2 3 2 1 0 0 0
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# 6 C 2 4 2 1 0 0 0
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# 7 N 2 5 2 1 0 0 0
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# 8 O 2 6 2 1 0 0 0
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# 9 F 2 7 2 1 0 0 0
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# 10 Ne 2 8 3 2 1 0 0
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# 11 Na 10 1 1 2 1 0 0
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# 2 9 2 1 1 0 0
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# 12 Mg 10 2 1 2 1 0 0
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# 2 10 2 1 1 0 0
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# 13 Al 10 3 1 2 1 0 0
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# 14 Si 10 4 1 2 1 0 0
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# 15 P 10 5 1 2 1 0 0
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# 16 S 10 6 1 2 1 0 0
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# 17 Cl 10 7 1 2 1 0 0
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# 18 Ar 10 8 1 2 1 0 0
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# 19 K 18 1 1 3 2 1 0
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# 10 9 2 2 2 0 0
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# 20 Ca 18 2 1 3 2 1 0
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# 10 10 2 2 2 1 0
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# 21 Sc 18 3 1 3 2 1 0
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# 10 11 2 2 2 1 0
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# 22 Ti 18 4 0 3 2 1 0
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# 10 12 2 2 2 1 0
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# 23 V 18 5 0 3 2 1 0
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# 10 13 2 2 2 1 0
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# 24 Cr 18 6 0 3 2 1 0
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# 10 14 2 2 2 1 0
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# 25 Mn 18 7 0 3 2 1 0
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# 10 15 2 2 2 1 0
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# 26 Fe 18 8 1 3 2 1 0
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# 10 16 2 2 2 1 0
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# 27 Co 18 9 1 3 2 1 0
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# 10 17 2 2 2 1 0
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# 28 Ni 18 10 1 3 2 1 0
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# 10 18 2 2 2 1 0
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# 29 Cu 28 1 0 3 2 1 0
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# 18 11 0 3 2 1 0
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# 10 19 2 2 2 1 0
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# 30 Zn 28 2 1 3 2 1 0
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# 18 12 0 3 2 1 0
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# 10 20 2 2 2 1 0
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# 31 Ga 28 3 0 3 2 1 0
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# 18 13 0 3 2 1 0
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# 10 21 3 2 2 1 0
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# 32 Ge 28 4 0 3 2 1 0
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# 18 14 0 3 2 1 0
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# 10 22 2 2 2 1 0
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# 33 As 28 5 0 3 2 1 0
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# 18 15 0 3 2 1 0
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# 10 23 2 2 2 1 0
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# 34 Se 28 6 2 3 2 1 0
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# 18 16 0 3 2 1 0
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# 10 24 2 2 2 1 0
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# 35 Br 28 7 1 3 2 1 0
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# 18 17 0 3 2 1 0
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# 10 25 2 2 2 1 0
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# 36 Kr 28 8 0 3 2 1 0
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# 18 18 1 3 2 1 0
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# 10 26 2 2 2 1 0
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# 37 Rb 36 1 2 3 2 1 0
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# 28 9 2 2 2 1 0
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# 38 Sr 36 2 2 3 2 1 0
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# 28 10 2 2 2 1 0
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# 39 Y 36 3 2 3 2 2 0
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# 28 11 3 2 2 2 0
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# 40 Zr 36 4 2 3 2 2 0
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# 28 12 2 2 2 2 0
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# 41 Nb 36 5 2 2 2 2 0
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# 28 13 2 2 2 2 0
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# 42 Mo 36 6 2 2 2 2 0
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# 28 14 2 2 2 2 0
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# 43 Tc 36 7 2 2 2 2 0
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# 28 15 2 2 2 2 0
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# 44 Ru 36 8 1 2 2 2 0
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# 28 16 2 2 2 2 0
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# 45 Rh 36 9 1 2 2 2 0
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# 28 17 2 2 2 2 0
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# 46 Pd 36 10 1 2 2 2 0
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# 28 18 2 2 2 2 0
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# 47 Ag 46 1 1 3 2 1 0
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# 36 11 1 3 2 2 0
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# 28 19 3 2 2 2 0
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# 48 Cd 46 2 1 3 2 1 0
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# 36 12 1 3 2 2 0
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# 28 20 3 2 2 2 0
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# 49 In 46 3 1 3 2 1 0
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# 36 13 1 3 2 2 0
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# 28 21 3 2 2 2 0
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# 50 Sn 46 4 1 3 2 1 0
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# 36 14 1 3 2 2 0
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# 28 22 3 2 2 2 0
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# 51 Sb 46 5 1 3 2 1 0
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# 36 15 1 3 2 2 0
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# 28 23 3 2 2 2 0
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# 52 Te 46 6 1 3 2 1 0
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# 36 16 1 3 2 2 0
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# 28 24 3 2 2 2 0
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# 53 I 46 7 1 3 2 1 0
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# 36 17 1 3 2 2 0
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# 28 25 3 2 2 2 0
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# 54 Xe 46 8 1 3 2 1 0
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# 36 18 1 3 2 2 0
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# 28 26 3 2 2 2 0
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# 55 Cs 54 1 0 3 2 1 0
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# 46 9 2 2 2 1 1
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# 56 Ba 54 2 1 3 2 1 0
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# 46 10 2 2 2 1 1
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# 57 La 54 3
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# 46 11 3 2 2 1 1
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# 28 29
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# 58 Ce 54 4
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# 46 12 2 2 2 1 1
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# 28 30 2 2 3 1 1
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# 59 Pr 54 5
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# 46 13 2 2 2 1 1
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# 28 31
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# 60 Nd 54 6
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# 46 14 2 2 2 1 1
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# 28 32
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# 61 Pm 54 7
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# 46 15 2 2 2 1 1
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# 28 33
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# 62 Sm 54 8
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# 46 16 2 2 2 1 1
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# 28 34
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# 63 Eu 54 9
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# 46 17 2 2 2 1 1
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# 28 35
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# 64 Gd 54 10
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# 46 18 2 2 2 1 1
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# 28 36
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# 65 Tb 54 11
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# 46 19 2 2 2 1 1
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# 28 37
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# 66 Dy 54 12
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# 46 20 2 2 2 1 1
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# 28 38
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# 67 Ho 54 13
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# 46 21 2 2 2 1 1
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# 28 39
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# 68 Er 54 14
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# 46 22 2 2 2 1 1
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# 28 40
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# 69 Tm 54 15
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# 46 23 2 2 2 1 1
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# 28 41
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# 70 Yb 54 16
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# 46 24 2 2 2 1 1
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# 28 42
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# 71 Lu 54 17
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# 46 25 2 2 2 1 1
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# 28 43
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# 72 Hf 68 4
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# 60 12 2 3 2 2 0
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# 73 Ta 68 5 1 2 2 2 0
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# 60 13 2 3 2 2 0
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# 74 W 68 6 1 2 2 2 0
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# 60 14 2 3 2 2 0
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# 75 Re 68 7 1 2 2 2 0
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# 60 15 2 3 2 2 0
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# 76 Os 68 8 1 2 2 2 0
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# 60 16 2 3 2 2 0
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# 77 Ir 68 9 1 2 2 2 0
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# 60 17 2 3 2 2 0
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# 78 Pt 68 10 1 2 2 2 0
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# 60 18 2 3 2 2 0
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# 79 Au 78 1 2 3 3 0 0
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# 68 11 1 2 2 2 0
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# 60 19 2 3 3 2 0
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# 80 Hg 78 2 1 3 2 1 0
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# 68 12 1 2 2 2 0
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# 60 20 2 3 3 2 0
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# 81 Tl 78 3 1 3 2 1 0
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# 68 13 1 2 2 2 0
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# 60 21 2 3 3 2 0
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# 82 Pb 78 4 1 3 2 1 0
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# 68 14 1 2 2 2 0
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# 60 22 2 3 3 2 0
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# 83 Bi 78 5 1 3 2 1 0
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# 68 15 1 2 2 2 0
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# 60 23 2 3 3 2 0
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# 84 Po 78 6 1 3 2 1 0
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# 68 16 3 2 2 2 0
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# 60 24 2 3 3 2 0
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# 85 At 78 7 1 3 2 1 0
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# 68 17 3 2 2 2 0
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# 60 25 2 3 3 2 0
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# 86 Rn 78 8 1 3 2 1 0
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# 68 18 3 2 2 2 0
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# 60 26 2 3 3 2 0
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#
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#
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# Current maximal deviations [eV]
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#
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# Atom Q SC VA U1
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# 1 H 1 == -0.000054 0.000082 *****
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# 0.000217
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# 2 He 2 == -0.000024 0.000185 *****
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# 0.000375
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# 3 Li 1 == 0.000300 -0.002538 *****
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# -0.003000
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# 0.002841
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# 3 Li 3 0.003029 -0.000295 -0.000187 *****
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# 0.000325
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# 0.000070
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# 4 Be 2 == 0.000296 -0.001783 *****
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# 0.000147
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# 0.000781
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# 4 Be 4 -0.002248 -0.000107 0.000133 *****
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# 0.002341
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# 0.000028
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# 5 B 3 == 0.000064 -0.000847 *****
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# 0.000106 0.000688
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# -0.000070
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# 6 C 4 == 0.000269 -0.000940 *****
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# 0.000289 -0.000357
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# 0.000120
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# 7 N 5 == 0.000083 -0.001012 *****
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# 0.000031 0.000301
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# -0.000053
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# 8 O 6 == 0.000253 -0.001224 *****
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# 0.000152 0.000346
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# 0.000072
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# 9 F 7 == -0.000292 -0.001222 *****
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# -0.000299 0.000423
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# 0.000012
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# 10 Ne 8 == -0.000265 -0.001346 *****
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# -0.000287 0.000446
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# 0.000278
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# 11 Na 1 == -0.000497 0.049640 ****
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# -0.001737
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# -0.033190
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# 11 Na 9 -0.000887 0.000297 0.000352 ****
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# 0.001956 -0.001037
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# -0.000017
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# 12 Mg 2 == 0.000310 -0.007195 ****
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# 0.000795
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# 0.005969
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# 12 Mg 10 -0.001474 0.000090 0.000071 ****
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# 0.000118 -0.001967
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# 0.000154
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# 13 Al 3 == -0.000188 -0.004434 **
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# -0.000310 -0.002350
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# -0.003145
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# 14 Si 4 == -0.000084 -0.004776 **
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# -0.000307 -0.001996
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# -0.002828
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# 15 P 5 == 0.000301 -0.005050 **
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# -0.000302 -0.001854
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# -0.003403
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# 16 S 6 == 0.000283 -0.005487 ****
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# -0.000306 -0.001678
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# -0.003432
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|
# 17 Cl 7 == 0.000301 -0.005960 ****
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|
# -0.000305 -0.001586
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# -0.003840
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# 18 Ar 8 == 0.000292 -0.007130 ****
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# -0.000298 -0.001556
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# -0.004483
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# 19 K 1 == 0.000501 0.115530 ****
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# -0.003069
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# 0.003087
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# 19 K 9 -0.003254 0.000355 -0.003474 ****
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# 0.003286 -0.004640
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# 0.015562
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# 20 Ca 2 == -0.000571 0.082232 *
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# 0.003010
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# -0.001955
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# 20 Ca 10 -0.003306 0.000326 -0.005093 *
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# 0.003269 -0.011138
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# 21 Sc 3 == -0.000770 0.050705 *
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# -0.000400 -0.003016
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# 0.006379
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# 21 Sc 11 -0.010901 0.001566 -0.005038 *
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# 0.006424 0.000453 0.005359
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# 0.000931
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# 22 Ti 4 == -0.000651 0.035310 *
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# -0.000355 -0.003024
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# -0.000865
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# 22 Ti 12 -0.009783 0.001321 -0.003647 *
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# 0.004874 0.000454 0.018281
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# 0.002126
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# 23 V 5 == -0.000423 0.016143 *
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# -0.000337 -0.002998
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# 0.001374
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# 23 V 13 -0.007824 0.001171 -0.003655 *
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# 0.005039 0.000461 0.027741
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# 0.003242
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# 24 Cr 6 == -0.000421 0.000405 *
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# -0.000344 -0.002958
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# 0.008972
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# 24 Cr 14 -0.008696 0.001635 -0.001580 *
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# 0.006117 0.000577 0.080506
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# 0.004643
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# 25 Mn 7 == -0.000384 0.019516 *
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# -0.000312 -0.002956
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# -0.005344
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# 25 Mn 15 -0.004441 0.000711 -0.002985 *
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# 0.003491 0.000387 0.048117
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# 0.002831
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# 26 Fe 8 == -0.000365 0.010458 *
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# -0.000314 -0.006700
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# -0.002440
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# 26 Fe 16 -0.004467 0.000659 -0.002115 *
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# 0.003453 0.000375 0.013160
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# 0.002255
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# 27 Co 9 == -0.000431 0.014951 *
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# -0.000350 -0.002976
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|
# -0.005607
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# 27 Co 17 -0.005075 0.000799 -0.002984 *
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# 0.003660 0.000388 0.021670
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# 0.002823
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# 28 Ni 10 == -0.000386 0.010200 *
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# -0.000326 -0.003003
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|
# -0.002721
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# 28 Ni 18 -0.004817 0.000687 -0.002875 *
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# 0.003627 0.000386 0.005679
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# 0.003058
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# 29 Cu 1 == -0.000408 0.039452 *
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# -0.000369
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# -0.004053
|
|
# 29 Cu 11 == -0.000333 -0.002797 *
|
|
# -0.000312 -0.001890
|
|
# 0.005998
|
|
# 29 Cu 19 -0.005049 0.000697 -0.001574 *
|
|
# 0.003440 0.000378 -0.000029
|
|
# 0.002485
|
|
# 30 Zn 2 == -0.000299 0.024978 *
|
|
# 0.003236
|
|
# 0.002776
|
|
# 30 Zn 12 == -0.000337 -0.002500 *
|
|
# -0.000311 -0.002848
|
|
# 0.004639
|
|
# 30 Zn 20 -0.004627 0.000785 -0.001300 *
|
|
# 0.003367 0.000414 0.030802
|
|
# 0.001983
|
|
# 31 Ga 3 == 0.000314 -0.000220 *
|
|
# 0.000343 0.000732
|
|
# -0.000902
|
|
# 31 Ga 13 0.002940 -0.000300 -0.002457 *
|
|
# -0.000148 -0.001596
|
|
# 0.007150
|
|
# 31 Ga 21 0.003816 -0.000485 0.000018 *
|
|
# 0.003299 -0.000584 0.002971
|
|
# 0.004321
|
|
# 32 Ge 4 == 0.000045 -0.000358 *
|
|
# -0.000303 -0.001237
|
|
# -0.000438
|
|
# 32 Ge 14 0.004630 0.000428 -0.008268 *
|
|
# 0.000610 -0.014387
|
|
# 0.036503
|
|
# 32 Ge 22 0.004886 -0.000581 -0.005781 *
|
|
# 0.003596 -0.001501 0.000383
|
|
# 0.014810
|
|
# 33 As 5 == 0.000293 -0.006977 *
|
|
# -0.000309 -0.002733
|
|
# -0.000498
|
|
# 33 As 15 0.004494 0.000460 -0.005654 *
|
|
# 0.001220 -0.019893
|
|
# 0.073982
|
|
# 33 As 23 -0.003805 0.000477 -0.019286 *
|
|
# 0.004557 0.001024 -0.001197
|
|
# 0.029113
|
|
# 34 Se 6 == 0.000299 -0.008583 *
|
|
# -0.000237 -0.001572
|
|
# -0.000188
|
|
# 34 Se 16 0.004201 0.000405 -0.018541 *
|
|
# 0.001093 -0.035719
|
|
# 0.163287
|
|
# 34 Se 24 -0.003990 0.000472 -0.032335 *
|
|
# -0.004310 0.001383 -0.001306
|
|
# 0.052048
|
|
# 35 Br 7 == 0.000296 -0.014704 *
|
|
# -0.000285 -0.001571
|
|
# 0.000031
|
|
# 35 Br 17 0.004587 0.000521 -0.025078 *
|
|
# 0.001762 -0.032280
|
|
# 0.217335
|
|
# 35 Br 25 -0.004438 0.000545 -0.075369 *
|
|
# -0.005354 0.001853 -0.001142
|
|
# 0.068410
|
|
# 36 Kr 8 == 0.000301 -0.018850 *
|
|
# 0.000310 -0.001686
|
|
# 0.000099
|
|
# 36 Kr 18 0.003800 0.000433 -0.068878 *
|
|
# 0.001300 -0.023474
|
|
# 0.210639
|
|
# 36 Kr 26 -0.004173 0.000364 -0.028006 *
|
|
# 0.003153 0.000620 -0.009789
|
|
# 0.131931
|
|
# 37 Rb 1 == -0.000491 0.035420
|
|
# -0.002601
|
|
# -0.002358
|
|
# 37 Rb 9 -0.003762 0.000399 -0.000153
|
|
# 0.003816 0.001197
|
|
# 0.003001
|
|
# 38 Sr 2 == -0.000458 0.058341
|
|
# 0.070143
|
|
# -0.005653
|
|
# 38 Sr 10 -0.003673 0.000363 -0.001660
|
|
# 0.003178 0.003601
|
|
# 0.003104
|
|
# 39 Y 3 == -0.000541 -0.048525
|
|
# -0.000316 -0.003651
|
|
# 0.036877
|
|
# 39 Y 11 -0.007858 0.000980 -0.000823
|
|
# 0.007057 0.000460 -0.002679
|
|
# 0.010349
|
|
# 40 Zr 4 == -0.000695 -0.097256
|
|
# -0.000478 -0.011513
|
|
# 0.019317
|
|
# 40 Zr 12 -0.012723 0.001627 0.001991
|
|
# 0.010530 0.000608 0.006404
|
|
# 0.008350
|
|
# 41 Nb 5 == -0.000391 0.035107
|
|
# -0.000370 -0.002972
|
|
# -0.001340
|
|
# 41 Nb 13 -0.004924 0.000770 -0.004191
|
|
# 0.003758 0.000470 0.030110
|
|
# 0.005568
|
|
# 42 Mo 6 == -0.000378 0.039038
|
|
# -0.000375 -0.003003
|
|
# 0.001241
|
|
# 42 Mo 14 -0.004149 0.000499 -0.003735
|
|
# 0.003870 0.000400 0.020843
|
|
# 0.004364
|
|
# 43 Tc 7 == -0.000313 0.003585
|
|
# -0.000308 -0.003106
|
|
# 0.019643
|
|
# 43 Tc 15 -0.003974 0.000495 -0.001338
|
|
# 0.000902 0.000367 0.025610
|
|
# 0.005681
|
|
# 44 Ru 8 == 0.000107 -0.007761
|
|
# -0.000304 0.003096
|
|
# 0.007181
|
|
# 44 Ru 16 0.001063 -0.000430 0.009999
|
|
# -0.004450 -0.000421 -0.043907
|
|
# -0.004733
|
|
# 45 Rh 9 == -0.000313 0.002531
|
|
# -0.000332 -0.007107
|
|
# 0.003854
|
|
# 45 Rh 17 -0.003993 0.000589 0.001804
|
|
# 0.003134 0.000442 0.043397
|
|
# 0.005328
|
|
# 46 Pd 10 == -0.000316 0.002686
|
|
# -0.000310 0.000236
|
|
# 0.003427
|
|
# 46 Pd 18 -0.004035 0.000470 0.000908
|
|
# 0.003087 0.000344 0.023966
|
|
# 0.005120
|
|
# 47 Ag 1 == 0.000560 -0.015623
|
|
# -0.004473
|
|
# -0.013049
|
|
# 47 Ag 11 == -0.000325 -0.004436
|
|
# -0.000314 -0.004481
|
|
# 0.004528
|
|
# 47 Ag 19 -0.004567 0.000641 -0.003427
|
|
# 0.003385 0.000396 0.046455
|
|
# 0.008068
|
|
# 48 Cd 2 == -0.000296 0.017190
|
|
# -0.002946
|
|
# 0.003086
|
|
# 48 Cd 12 == -0.000122 -0.002051
|
|
# -0.000297 -0.001804
|
|
# 0.005154
|
|
# 48 Cd 20 0.003797 -0.000445 0.000283
|
|
# -0.002902 -0.000388 -0.024255
|
|
# 0.007608
|
|
# 49 In 3 == 0.000315 -0.001386
|
|
# 0.000316 -0.000170
|
|
# 0.003007
|
|
# 49 In 13 -0.003081 -0.000299 -0.003080
|
|
# 0.000258 -0.002004
|
|
# 0.007985
|
|
# 49 In 21 0.003844 -0.000364 -0.003280
|
|
# -0.002960 -0.000421 -0.000511
|
|
# -0.005653 0.022027
|
|
# 50 Sn 4 == -0.000171 -0.000723
|
|
# -0.000288 -0.000260
|
|
# -0.000229
|
|
# 50 Sn 14 0.006498 0.000455 -0.020817
|
|
# 0.000808 -0.026599
|
|
# 0.060581
|
|
# 50 Sn 22 -0.004274 0.000478 -0.007736
|
|
# -0.003204 0.000764 -0.003462
|
|
# 0.006714 0.045603
|
|
# 51 Sb 5 == 0.000293 -0.004620
|
|
# -0.000224 -0.001279
|
|
# -0.000255
|
|
# 51 Sb 15 0.006683 0.000495 -0.036985
|
|
# 0.001199 -0.045805
|
|
# 0.154033
|
|
# 51 Sb 23 -0.004684 0.000498 -0.015049
|
|
# -0.003661 0.001078 -0.005075
|
|
# 0.006169 0.080246
|
|
# 52 Te 6 == 0.000263 -0.008917
|
|
# -0.000053 -0.001560
|
|
# 0.000097
|
|
# 52 Te 16 0.006262 0.000513 -0.055997
|
|
# 0.001533 -0.057424
|
|
# 0.274213
|
|
# 52 Te 24 0.003690 0.000436 -0.021533
|
|
# -0.004228 0.001183 -0.007893
|
|
# 0.004626 0.130582
|
|
# 53 I 7 == 0.000298 -0.012467
|
|
# 0.000160 -0.002391
|
|
# 0.000201
|
|
# 53 I 17 0.005953 0.000339 -0.086045
|
|
# 0.001412 -0.054973
|
|
# 0.366772
|
|
# 53 I 25 -0.004986 0.000481 -0.029370
|
|
# -0.006581 0.001548 -0.009501
|
|
# 0.005045 0.180267
|
|
# 54 Xe 8 == 0.000285 -0.019040
|
|
# 0.000308 -0.003177
|
|
# -0.000266
|
|
# 54 Xe 18 0.003305 -0.000391 -0.117201
|
|
# -0.000623 -0.053039
|
|
# 0.468246
|
|
# 54 Xe 26 -0.004720 0.000551 -0.045338
|
|
# -0.009713 0.002434 -0.008694
|
|
# 0.005064 0.230184
|
|
# 55 Cs 1 == -0.000559 0.038212
|
|
# 0.296896
|
|
# -0.000603
|
|
# 55 Cs 9 -0.006144 -0.000603 0.001025
|
|
# 0.004176 0.004149
|
|
# 0.003021
|
|
# 56 Ba 2 == -0.000328 0.002321
|
|
# -0.044062
|
|
# -0.001187
|
|
# 56 Ba 10 -0.003844 0.000382 -0.003215
|
|
# 0.003469 0.009349
|
|
# 0.003326
|
|
# 57 La 3 NA
|
|
# 57 La 11 -0.004074 0.000430 -0.006063
|
|
# 0.003935 0.000328 0.030655
|
|
# 0.000358
|
|
# 0.002292
|
|
# 57 La 29 NA
|
|
# 58 Ce 4 NA
|
|
# 58 Ce 12 0.006572 -0.000986 -0.005229
|
|
# -0.007443 -0.000436 -0.029336
|
|
# -0.001848
|
|
# 0.011924
|
|
# 58 Ce 30 0.002963 -0.002831 -0.001768
|
|
# 0.027773 -0.000804 0.006298
|
|
# -0.003617 -0.000162 0.004347
|
|
# -0.004559 0.016534
|
|
# 0.005064
|
|
#
|
|
# 59 Pr 5 NA
|
|
# 59 Pr 13 -0.003252 0.000609 -0.001964
|
|
# 0.004449 0.000313 0.017726
|
|
# 0.000613
|
|
# 0.003952
|
|
# 59 Pr 31 NA
|
|
# 60 Nd 6 NA
|
|
# 60 Nd 14 0.003696 -0.000380 -0.002369
|
|
# -0.000909 0.000282 -0.002832
|
|
# 0.035434
|
|
# 0.004187
|
|
# 60 Nd 32 NA
|
|
# 61 Pm 7 NA
|
|
# 61 Pm 15 0.002243 -0.000254 -0.000822
|
|
# 0.001190 -0.000254 -0.004214
|
|
# -0.001996
|
|
# 0.003560
|
|
# 61 Pm 33 NA
|
|
# 62 Sm 8 NA
|
|
# 62 Sm 16 0.003302 -0.001286 -0.001824
|
|
# -0.019216 -0.000372 0.001404
|
|
# 0.018515
|
|
# 0.004062
|
|
# 62 Sm 34 NA
|
|
# 63 Eu 9 NA
|
|
# 63 Eu 17 0.003594 -0.000510 -0.000823
|
|
# -0.004206 -0.000322 -0.000950
|
|
# -0.002684
|
|
# 0.002971
|
|
# 63 Eu 35 NA
|
|
# 64 Gd 10 NA
|
|
# 64 Gd 18 -0.004137 0.000725 -0.000286
|
|
# 0.005552 0.000467 -0.011164
|
|
# -0.000684
|
|
# 0.003311
|
|
# 64 Gd 36 NA
|
|
# 65 Tb 11 NA
|
|
# 65 Tb 19 -0.000391 -0.000144 0.000221
|
|
# 0.002977 0.000243 -0.003494
|
|
# -0.002214
|
|
# 0.002011
|
|
# 65 Tb 37 NA
|
|
# 66 Dy 12 NA
|
|
# 66 Dy 20 0.003924 -0.000584 -0.000606
|
|
# -0.005329 -0.000327 -0.003042
|
|
# 0.000885
|
|
# 0.002499
|
|
# 66 Dy 38 NA
|
|
# 67 Ho 13 NA
|
|
# 67 Ho 21 0.003097 -0.000361 -0.000537
|
|
# -0.003662 -0.000304 0.006605
|
|
# -0.003477
|
|
# 0.001969
|
|
# 67 Ho 39 NA
|
|
# 68 Er 14 NA
|
|
# 68 Er 22 0.003368 -0.000491 -0.000562
|
|
# -0.004974 -0.000301 0.002238
|
|
# -0.000709
|
|
# 0.002021
|
|
# 68 Er 40 NA
|
|
# 69 Tm 15 NA
|
|
# 69 Tm 23 0.003916 -0.000883 -0.001627
|
|
# -0.008194 -0.000373 -0.013357
|
|
# -0.008277
|
|
# 0.002625
|
|
# 69 Tm 41 NA
|
|
# 70 Yb 16 NA
|
|
# 70 Yb 24 -0.003757 0.000872 -0.000721
|
|
# 0.008528 0.000336 -0.001946
|
|
# 0.009849
|
|
# 0.001452
|
|
# 70 Yb 42 NA
|
|
# 71 Lu 17 NA
|
|
# 71 Lu 25 0.004166 -0.000660 0.000392
|
|
# -0.004972 -0.000499 -0.007655
|
|
# 0.000664
|
|
# 0.001040
|
|
# 71 Lu 43 NA
|
|
# 72 Hf 4 NA
|
|
# 72 Hf 12 0.003574 -0.000471 0.003477
|
|
# -0.003441 -0.000412 -0.016515
|
|
# -0.000227
|
|
# -0.007561
|
|
# 73 Ta 5 == -0.000601 0.019197
|
|
# -0.000471 -0.003251
|
|
# 0.002878
|
|
# -0.028969
|
|
# 73 Ta 13 0.005680 -0.001299 -0.000395
|
|
# -0.005547 -0.000822 0.002281
|
|
# -0.000068
|
|
# -0.003711
|
|
# 74 W 6 == 0.000324 -0.000619
|
|
# -0.000319 0.002962
|
|
# 0.012539
|
|
# 0.008553
|
|
# 74 W 14 0.004132 -0.000620 0.000020
|
|
# -0.003152 -0.000525 -0.003665
|
|
# -0.000733
|
|
# -0.003266
|
|
# 75 Re 7 == -0.000431 0.020416
|
|
# -0.000375 -0.037628
|
|
# 0.002366
|
|
# -0.008777
|
|
# 75 Re 15 0.004577 -0.000706 -0.000018
|
|
# -0.003949 -0.000583 -0.008407
|
|
# -0.001029
|
|
# -0.002482
|
|
# 76 Os 8 == -0.000389 0.014315
|
|
# -0.000349 -0.030280
|
|
# 0.001110
|
|
# 0.002051
|
|
# 76 Os 16 0.004275 -0.000524 0.000132
|
|
# -0.003649 -0.000450 -0.006305
|
|
# -0.001272
|
|
# -0.002290
|
|
# 77 Ir 9 == -0.000321 0.011175
|
|
# -0.000308 -0.003001
|
|
# 0.003640
|
|
# -0.002230
|
|
# 77 Ir 17 0.003310 -0.000375 0.000193
|
|
# -0.003092 -0.000362 -0.018359
|
|
# -0.001725
|
|
# -0.002626
|
|
# 78 Pt 10 == -0.000354 0.008314
|
|
# -0.000377 -0.040502
|
|
# 0.001710
|
|
# -0.004397
|
|
# 78 Pt 18 0.001910 -0.000307 -0.000859
|
|
# -0.002500 -0.000311 -0.008798
|
|
# 0.001406
|
|
# 0.000830
|
|
# 79 Au 1 == -0.000377 0.205093
|
|
# -0.002909
|
|
# -0.046688
|
|
# 0.142201
|
|
# 79 Au 11 == -0.000312 0.007222
|
|
# -0.000307 0.002827
|
|
# 0.002562
|
|
# -0.000589
|
|
# 79 Au 19 0.004710 -0.000499 -0.000547
|
|
# -0.002763 -0.000421 -0.042408
|
|
# 0.001579
|
|
# -0.000201
|
|
# 80 Hg 2 == -0.000330 0.085887
|
|
# -0.002334
|
|
# 0.003287
|
|
# 0.059302
|
|
# 80 Hg 12 == -0.000330 -0.001932
|
|
# -0.000320 -0.000152
|
|
# 0.004536
|
|
# 0.002584
|
|
# 80 Hg 20 0.003732 -0.000468 0.003885
|
|
# 0.003964 -0.000379 -0.085035
|
|
# -0.001557
|
|
# -0.009146
|
|
# 81 Tl 3 == -0.000312 0.027552
|
|
# -0.000334 0.032291
|
|
# -0.002982
|
|
# 0.009464
|
|
# 81 Tl 13 -0.003148 0.000100 -0.002438
|
|
# 0.000302 -0.005882
|
|
# 0.009288
|
|
# 0.005360
|
|
# 81 Tl 21 0.003965 -0.000454 -0.001196
|
|
# 0.001813 -0.000448 -0.001131
|
|
# -0.010391 0.009579
|
|
# -0.000392
|
|
# 82 Pb 4 == -0.000321 0.009541
|
|
# -0.000445 0.030007
|
|
# -0.031446
|
|
# -0.011825
|
|
# 82 Pb 14 -0.003532 -0.000305 -0.003911
|
|
# -0.000327 -0.002726
|
|
# 0.010922
|
|
# 0.006764
|
|
# 82 Pb 22 -0.003351 0.000391 -0.004650
|
|
# -0.003307 0.000598 -0.011131
|
|
# 0.007247 0.030224
|
|
# 0.008295
|
|
# 83 Bi 5 == -0.000340 0.004758
|
|
# -0.000471 0.015282
|
|
# -0.061911
|
|
# -0.004838
|
|
# 83 Bi 15 0.006094 0.000466 -0.004239
|
|
# 0.000702 -0.005257
|
|
# 0.018459
|
|
# 0.011932
|
|
# 83 Bi 23 0.003381 0.000339 -0.006890
|
|
# -0.001311 0.000457 -0.021222
|
|
# 0.003877 0.071387
|
|
# 0.028060
|
|
# 84 Po 6 == 0.000330 0.015146
|
|
# 0.000535 -0.013089
|
|
# 0.002954
|
|
# 0.024142
|
|
# 84 Po 16 0.003739 0.000316 -0.002441
|
|
# 0.000526 -0.017029
|
|
# 0.056299
|
|
# 0.030762
|
|
# 84 Po 24 0.004617 -0.000345 -0.014258
|
|
# 0.001384 0.000396 -0.030976
|
|
# -0.003386 0.125979
|
|
# 0.052873
|
|
# 85 At 7 == 0.000303 0.006074
|
|
# 0.000340 -0.003108
|
|
# 0.004654
|
|
# 0.030570
|
|
# 85 At 17 0.003967 0.000328 -0.006574
|
|
# 0.000683 -0.019807
|
|
# 0.103636
|
|
# 0.045350
|
|
# 85 At 25 0.003529 0.000223 -0.016768
|
|
# -0.006389 0.001553 -0.040748
|
|
# 0.005507 0.213387
|
|
# 0.086837
|
|
# 86 Rn 8 == 0.000310 0.005972
|
|
# 0.000358 -0.003796
|
|
# 0.007698
|
|
# 0.034752
|
|
# 86 Rn 18 0.003827 0.000360 0.013156
|
|
# 0.000733 -0.033394
|
|
# 0.200357
|
|
# 0.072574
|
|
# 86 Rn 26 0.004974 0.000232 -0.015765
|
|
# -0.006224 0.001247 -0.058304
|
|
# 0.001200 0.350505
|
|
# 0.133822
|
|
#
|
|
########################################################################################
|
|
H GTH-PBE-q1 GTH-GGA-q1
|
|
1 0 0 0
|
|
0.20059317301776 2 -4.17806832477260 0.72440924243368
|
|
0
|
|
|
|
He GTH-PBE-q2 GTH-GGA-q2
|
|
2 0 0 0
|
|
0.20022404942891 2 -9.12178553908842 1.70270770000000
|
|
0
|
|
|
|
Li GTH-PBE-q1 GTH-GGA-q1
|
|
1 0 0 0
|
|
0.76670177870108 2 -1.90296655278366 0.34217351327808
|
|
2
|
|
0.66601257185493 1 1.73677711010090
|
|
1.08507379195620 1 -0.01539384864460
|
|
|
|
Li GTH-PBE-q3 GTH-GGA-q3
|
|
3 0 0 0
|
|
0.39974689389843 4 -14.08569603396104 9.62527816589569 -1.78397425699384 0.08536639361994
|
|
0
|
|
|
|
Be GTH-PBE-q2 GTH-GGA-q2
|
|
2 0 0 0
|
|
0.73814227485959 2 -2.58105277727435 0.36778122185676
|
|
2
|
|
0.52787019040905 1 3.05281309477106
|
|
0.65423128270096 1 0.09529367235766
|
|
|
|
Be GTH-PBE-q4 GTH-GGA-q4
|
|
4 0 0 0
|
|
0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912
|
|
0
|
|
|
|
B GTH-PBE-q3 GTH-GGA-q3
|
|
2 1 0 0
|
|
0.41933997587890 2 -5.86191229508319 0.90121832386465
|
|
1
|
|
0.37142700710605 1 6.29549660750693
|
|
|
|
C GTH-PBE-q4 GTH-GGA-q4
|
|
2 2 0 0
|
|
0.33855479630051 2 -8.80455195420776 1.33837678314185
|
|
1
|
|
0.30260967537284 1 9.62286249628669
|
|
|
|
N GTH-PBE-q5 GTH-GGA-q5
|
|
2 3 0 0
|
|
0.28382600053810 2 -12.41517350030142 1.86813618209744
|
|
1
|
|
0.25541754972811 1 13.63124869974610
|
|
|
|
O GTH-PBE-q6 GTH-GGA-q6
|
|
2 4 0 0
|
|
0.24446328480160 2 -16.67548222363837 2.48908598241780
|
|
1
|
|
0.22097110943471 1 18.33446866406285
|
|
|
|
F GTH-PBE-q7 GTH-GGA-q7
|
|
2 5 0 0
|
|
0.21479316936968 2 -21.58300901453493 3.20216220386167
|
|
1
|
|
0.19468879402416 1 23.74521662930821
|
|
|
|
Ne GTH-PBE-q8 GTH-GGA-q8
|
|
2 6 0 0
|
|
0.19013599957922 2 -27.11394809602904 4.36380616652624
|
|
2
|
|
0.17606810618356 2 28.17757050106910 0.83365740579601
|
|
-1.07616503335814
|
|
0.19546571702831 1 -0.23610573844687
|
|
|
|
Na GTH-PBE-q1 GTH-GGA-q1
|
|
1 0 0 0
|
|
0.87948364241558 1 -1.16444467445039
|
|
2
|
|
0.67053579706433 2 1.86827773481150 -0.22540116228205
|
|
0.63725384210554
|
|
0.86099184094473 1 0.61384869795326
|
|
|
|
Na GTH-PBE-q9 GTH-GGA-q9
|
|
3 6 0 0
|
|
0.23296140238087 2 0.43081460447765 -0.17323684620337
|
|
2
|
|
0.13516234623340 1 34.49180830194931
|
|
0.13741951518736 1 -14.19565216137256
|
|
|
|
Mg GTH-PBE-q2 GTH-GGA-q2
|
|
2 0 0 0
|
|
0.59977148569510 1 -2.41739276569489
|
|
2
|
|
0.59524672582273 2 3.46450483750071 -0.80186245274095
|
|
1.01297251625241
|
|
0.70813457640161 1 0.82842564940260
|
|
|
|
Mg GTH-PBE-q10 GTH-GGA-q10
|
|
4 6 0 0
|
|
0.19268680878649 2 -20.56735568413243 3.01468273390367
|
|
2
|
|
0.14143376289344 1 41.04421929517378
|
|
0.10299829256128 1 -9.98068177850598
|
|
|
|
Al GTH-PBE-q3 GTH-GGA-q3
|
|
2 1 0 0
|
|
0.45000971106835 1 -7.55644997237063
|
|
2
|
|
0.48744057136206 2 6.96008533256047 -1.88883535944668
|
|
2.43848344694845
|
|
0.56227366274780 1 1.86536320212543
|
|
|
|
Si GTH-PBE-q4 GTH-GGA-q4
|
|
2 2 0 0
|
|
0.43998262317118 1 -6.26927043053227
|
|
2
|
|
0.43563454498612 2 8.95185227086162 -2.70627090617658
|
|
3.49378652994003
|
|
0.49795764581723 1 2.43127675905050
|
|
|
|
P GTH-PBE-q5 GTH-GGA-q5
|
|
2 3 0 0
|
|
0.43012669649143 1 -5.86287518298666
|
|
2
|
|
0.39637888452875 2 11.00906770730470 -3.47035684155994
|
|
4.48022986756746
|
|
0.44829365978602 1 3.05605781307263
|
|
|
|
S GTH-PBE-q6 GTH-GGA-q6
|
|
2 4 0 0
|
|
0.42011499303898 1 -5.97478038621959
|
|
2
|
|
0.36482480920276 2 13.14466044740433 -4.24182995427252
|
|
5.47617796846414
|
|
0.40947908948436 1 3.70086987060604
|
|
|
|
Cl GTH-PBE-q7 GTH-GGA-q7
|
|
2 5 0 0
|
|
0.41014709847563 1 -6.37852110217338
|
|
2
|
|
0.33955269964986 2 15.21928658839746 -4.93452228977013
|
|
6.37068300920447
|
|
0.37848905310802 1 4.33859776816808
|
|
|
|
Ar GTH-PBE-q8 GTH-GGA-q8
|
|
2 6 0 0
|
|
0.40003082668805 1 -7.08796199095755
|
|
2
|
|
0.31882882990174 2 17.25258480082010 -5.58549698978039
|
|
7.21031819907047
|
|
0.35335630753415 1 4.97482100660240
|
|
|
|
K GTH-PBE-q1 GTH-GGA-q1
|
|
1 0 0 0
|
|
0.88722884833470 1 0.08373423591225
|
|
3
|
|
0.94971038525934 3 0.98879700511619 -0.13629828078028 -0.08734580737815
|
|
0.37778539009613 0.16924238773675
|
|
-0.24335085663540
|
|
1.06916971969736 2 0.59090469523362 0.00493894963263
|
|
0.05388072940928
|
|
0.70763615084682 1 -1.55304192758320
|
|
|
|
K GTH-PBE-q9 GTH-GGA-q9
|
|
3 6 0 0
|
|
0.37828551225159 2 -3.35932360613487 -1.19680769644375
|
|
2
|
|
0.30609406114341 2 17.85061720191024 -5.62264552139477
|
|
7.23207571392262
|
|
0.31654876141502 2 7.33295925178235 -2.46094539979815
|
|
2.90598721866541
|
|
|
|
Ca GTH-PBE-q2 GTH-GGA-q2
|
|
2 0 0 0
|
|
0.75330462004884 1 0.02000246308592
|
|
3
|
|
0.65216038559348 3 1.39782491262943 -0.49000089408343 -0.10999857809682
|
|
2.25940078539554 -0.05000056552352
|
|
0.33008550759414
|
|
0.96768735856317 2 0.69989641675392 -0.12014940887741
|
|
0.21760396969090
|
|
0.53033437839286 1 -2.91998813835762
|
|
|
|
Ca GTH-PBE-q10 GTH-GGA-q10
|
|
4 6 0 0
|
|
0.36524646201469 2 -4.18040066698547 -1.68878492024640
|
|
3
|
|
0.28988798370645 2 20.50114819545028 -7.12978488930349
|
|
9.14328142165610
|
|
0.32689189928945 2 5.80289305812489 -0.42875330696042
|
|
0.48639233785097
|
|
0.67993690959315 1 0.05846459767069
|
|
|
|
Sc GTH-PBE-q3 GTH-GGA-q3
|
|
2 0 1 0
|
|
0.77912755392708 1 0.00432469165328
|
|
3
|
|
0.60897869255682 3 2.16638526423116 -0.72072479891363 0.31890291565769
|
|
1.98055690804906 -0.88611134963174
|
|
1.42600811844169
|
|
0.87442034419543 2 0.91732520876573 -0.11845350305796
|
|
0.24886446154811
|
|
0.45270302248157 1 -3.87255394376862
|
|
|
|
Sc GTH-PBE-q11 GTH-GGA-q11
|
|
4 6 1 0
|
|
0.38468370724826 2 8.11021422529787 -0.53385195979165
|
|
3
|
|
0.34957207498001 2 2.50174144479574 3.02108748442901
|
|
-3.57655528595616
|
|
0.24663487595765 2 -2.65589463341298 7.99214104195327
|
|
-9.47619020823247
|
|
0.25330865162908 1 -8.16623763981319
|
|
|
|
Ti GTH-PBE-q4 GTH-GGA-q4
|
|
2 0 2 0
|
|
0.72849445069575 0
|
|
3
|
|
0.53876219749444 3 1.79427386645362 -0.58036244719163 0.86213743651012
|
|
1.64506524494836 -2.31298147811530
|
|
3.71228196294835
|
|
0.78078513892929 2 0.99713629932609 -0.04672827160028
|
|
0.32080049030590
|
|
0.40814178518960 1 -4.75486526231710
|
|
|
|
Ti GTH-PBE-q12 GTH-GGA-q12
|
|
4 6 2 0
|
|
0.38097286357879 2 8.68659831152899 -0.68774118621651
|
|
3
|
|
0.32537371252881 2 2.47579655275489 3.69297477008464
|
|
-4.47929414987791
|
|
0.25088595622319 2 -4.62011226709455 8.87087644821252
|
|
-10.49595666492710
|
|
0.24351373245092 1 -9.41083076269157
|
|
|
|
V GTH-PBE-q5 GTH-GGA-q5
|
|
2 0 3 0
|
|
0.69525124189744 0
|
|
3
|
|
0.52418731298007 3 2.17609502873216 -0.73573925722926 0.73159193678421
|
|
1.91547484231068 -1.93302663938479
|
|
3.09738075573768
|
|
0.75712756765275 2 1.10636980705172 -0.13626875002972
|
|
0.33272695852734
|
|
0.37308269321880 1 -5.83186449664165
|
|
|
|
V GTH-PBE-q13 GTH-GGA-q13
|
|
4 6 3 0
|
|
0.37641872504943 2 7.47748881401041 -0.35387469725804
|
|
3
|
|
0.31505477601889 2 1.84650553894107 4.72569292609974
|
|
-5.76080373467499
|
|
0.25541695900759 2 -5.96409544523639 9.35863892152170
|
|
-11.05915081773653
|
|
0.24209171586454 1 -9.49854318810419
|
|
|
|
Cr GTH-PBE-q6 GTH-GGA-q6
|
|
2 0 4 0
|
|
0.63771829092812 0
|
|
3
|
|
0.50537323427688 3 2.10965107631946 -0.87519311034307 0.72676470347484
|
|
2.09720927614102 -1.85216954950645
|
|
3.04994899970671
|
|
0.72658081117929 2 1.15217309501127 -0.10303070503729
|
|
0.29087738509729
|
|
0.34788934398077 1 -6.61655108472874
|
|
|
|
Cr GTH-PBE-q14 GTH-GGA-q14
|
|
3 6 5 0
|
|
0.37957575700376 2 5.69678153987886 -0.68352736878977
|
|
3
|
|
0.30439697116494 2 2.62564157895966 4.97446376305941
|
|
-6.00479573769163
|
|
0.27402405337043 2 -4.47957335909451 7.33141313978583
|
|
-8.69275021375262
|
|
0.22072040293475 1 -11.19814856719992
|
|
|
|
Mn GTH-PBE-q7 GTH-GGA-q7
|
|
2 0 5 0
|
|
0.62851420659332 0
|
|
3
|
|
0.48235787101555 3 2.91686740228750 -0.94567027463558 0.61777123925249
|
|
2.67722080739756 -1.61347405645347
|
|
2.68148614513462
|
|
0.66873290549590 2 1.35307742734326 -0.10970410454644
|
|
0.40037832497734
|
|
0.32634819424635 1 -7.80544463496730
|
|
|
|
Mn GTH-PBE-q15 GTH-GGA-q15
|
|
4 6 5 0
|
|
0.36641590922752 2 6.13970150379342 -0.36299774012937
|
|
3
|
|
0.28640937605397 2 1.72800853849084 6.35684048598293
|
|
-7.85279837367807
|
|
0.26076415374724 2 -6.46639876623956 7.98335919129245
|
|
-9.45213821969616
|
|
0.22306533503374 1 -11.61725556786636
|
|
|
|
Fe GTH-PBE-q8 GTH-GGA-q8
|
|
2 0 6 0
|
|
0.59578850974080 1 0.16043266015033
|
|
3
|
|
0.45708850300757 3 3.28795514212277 -1.01066080718626 0.78740540871188
|
|
2.67805610338415 -2.03777744650135
|
|
3.28627319626836
|
|
0.63922887323798 2 1.54380725058909 -0.09985698097411
|
|
0.33708086116139
|
|
0.30621323095055 1 -9.14944579471234
|
|
|
|
Fe GTH-PBE-q16 GTH-GGA-q16
|
|
4 6 6 0
|
|
0.35995327161394 2 6.77089340472311 -0.19302363970878
|
|
3
|
|
0.27176718262559 2 0.57493731608079 7.91313536575066
|
|
-10.00782096686501
|
|
0.25503930918596 2 -7.89264568445203 7.69707832352137
|
|
-9.14331139080110
|
|
0.22321053924521 1 -12.41029471698018
|
|
|
|
Co GTH-PBE-q9 GTH-GGA-q9
|
|
2 0 7 0
|
|
0.57943736410949 1 0.05364026453786
|
|
3
|
|
0.44175810680900 3 4.61783993439988 -1.11916719208077 0.75294807659787
|
|
3.01346689732754 -1.94675569507083
|
|
3.10450025328115
|
|
0.60516629061511 2 1.89222262032973 -0.05539670262238
|
|
0.29461147660676
|
|
0.29221589799741 1 -10.16466956228796
|
|
|
|
Co GTH-PBE-q17 GTH-GGA-q17
|
|
4 6 7 0
|
|
0.35394391509658 2 4.79914343273141 0.49324305254081
|
|
3
|
|
0.26758094349957 2 -0.61124316998119 9.28629490076142
|
|
-11.64931705150696
|
|
0.27295847106250 2 -6.84426538374141 5.68013248395456
|
|
-6.72465867253893
|
|
0.22314315998922 1 -12.34819834673898
|
|
|
|
Ni GTH-PBE-q10 GTH-GGA-q10
|
|
2 0 8 0
|
|
0.55633475150408 1 0.06249378441123
|
|
3
|
|
0.42687168740420 3 4.14215164827567 -1.19903864204570 0.73987741484715
|
|
3.16883300703883 -1.90684143876025
|
|
3.08790374530400
|
|
0.58367795377589 2 1.84151768519395 -0.12064189635500
|
|
0.39042515168315
|
|
0.27829223230779 1 -11.39393621839353
|
|
|
|
Ni GTH-PBE-q18 GTH-GGA-q18
|
|
4 6 8 0
|
|
0.34939834379447 2 2.08510336589903 0.67020363652443
|
|
3
|
|
0.25550104120769 2 0.50560390405719 9.97022948448951
|
|
-12.57514455312280
|
|
0.22820359935637 2 -11.13219934804302 12.42956606153426
|
|
-14.78471118703100
|
|
0.21572227658296 1 -12.63218752117774
|
|
|
|
Cu GTH-PBE-q1 GTH-GGA-q1
|
|
1 0 0 0
|
|
0.28485090542008 0
|
|
3
|
|
0.63531327881367 3 2.28375468923105 0.07487471304439 -0.22865813166883
|
|
-0.32072825966471 0.62563399412009
|
|
-1.10906726720317
|
|
0.91843601197723 2 -0.03339843367173 0.20062767366812
|
|
-0.38029790710277
|
|
1.24671733484621 1 -0.10304407843270
|
|
|
|
Cu GTH-PBE-q11 GTH-GGA-q11
|
|
2 0 9 0
|
|
0.52782421276330 0
|
|
3
|
|
0.43181572668166 3 9.70218785153882 -6.47017476933493 1.93596474249715
|
|
11.49082962684827 -4.99861677145424
|
|
3.99192984029648
|
|
0.56225402421822 2 2.54391715302876 -0.78463413975499
|
|
0.92856354506234
|
|
0.26333080209316 1 -12.83433142086708
|
|
|
|
Cu GTH-PBE-q19 GTH-GGA-q19
|
|
3 6 10 0
|
|
0.34499625363794 2 0.10086388399218 1.24925310863333
|
|
3
|
|
0.25019014141848 2 0.72978836909448 10.73582137323767
|
|
-13.85137770341810
|
|
0.22194906864706 2 -13.05694680536805 14.74763821671295
|
|
-17.44758309915315
|
|
0.21558044787847 1 -12.45708701130146
|
|
|
|
Zn GTH-PBE-q2 GTH-GGA-q2
|
|
2 0 0 0
|
|
0.16301201005045 1 0.00659329927906
|
|
3
|
|
0.63389457613057 3 2.04377060996084 0.07481390962286 -0.22861175630538
|
|
-0.16680185885283 0.62560878720243
|
|
-0.92977012552955
|
|
0.98812221207300 2 -0.07145965539870 0.27370265305367
|
|
-0.33224013343900
|
|
1.32601004589744 1 0.01885191709808
|
|
|
|
Zn GTH-PBE-q12 GTH-GGA-q12
|
|
2 0 10 0
|
|
0.50916713708677 0
|
|
3
|
|
0.40068744515277 3 11.47782158815348 -8.79188703733081 3.14507900374565
|
|
16.45310958575381 -8.12057360393503
|
|
6.44596685823075
|
|
0.54253086895414 2 2.59796569879727 -0.59408489961756
|
|
0.70405472163533
|
|
0.25073469815384 1 -14.48477735428372
|
|
|
|
Zn GTH-PBE-q20 GTH-GGA-q20
|
|
4 6 10 0
|
|
0.34358706508270 2 0.56093333136770 1.23835650335747
|
|
3
|
|
0.23919228131527 2 -1.43872038767431 12.79313323867389
|
|
-16.34534071547276
|
|
0.25110606950086 2 -9.72429581805999 8.07114298380265
|
|
-9.56351985283609
|
|
0.20969324390486 1 -14.21148338568397
|
|
|
|
Ga GTH-PBE-q3 GTH-GGA-q3
|
|
2 1 0 0
|
|
0.56193621471906 0
|
|
3
|
|
0.56664782067932 3 2.24327404774109 1.03244726719470 -0.76062858677038
|
|
-2.58074081301156 1.96393660576806
|
|
-1.55892848765136
|
|
0.64723100560509 2 0.31242581148985 0.61341461218498
|
|
-0.72590137027430
|
|
0.99152647252310 1 0.09376089070199
|
|
|
|
Ga GTH-PBE-q13 GTH-GGA-q13
|
|
2 1 10 0
|
|
0.49000018487159 0
|
|
3
|
|
0.41677483095310 3 10.48679119269639 -4.92176814704009 0.87070493953275
|
|
7.77018207637078 -2.24815160599927
|
|
1.78441528219626
|
|
0.56962661099353 2 1.77860037827899 0.19586036552562
|
|
-0.23168154587648
|
|
0.23814730101676 1 -16.24818353736915
|
|
|
|
Ga GTH-PBE-q21 GTH-GGA-q21
|
|
4 7 10 0
|
|
0.34056019283947 3 0.72373730232072 1.22666214951656 -0.01693372942985
|
|
3
|
|
0.23632377329372 2 -1.09226517983196 12.79313346239985
|
|
-16.89773879118302
|
|
0.24245539809036 2 -10.30317914806399 8.07114378779386
|
|
-9.57904678972557
|
|
0.20947587239820 1 -14.18734973864090
|
|
|
|
Ge GTH-PBE-q4 GTH-GGA-q4
|
|
2 2 0 0
|
|
0.54044322442644 0
|
|
3
|
|
0.42186518805788 3 7.51023955985005 -0.58810803073412 -1.44797581748367
|
|
-1.59588929848250 3.73865689176280
|
|
-2.96747742430949
|
|
0.56759893389960 2 0.91388136790900 0.54687584132299
|
|
-0.64703371806713
|
|
0.81395231895643 1 0.19717233173825
|
|
|
|
Ge GTH-PBE-q14 GTH-GGA-q14
|
|
2 2 10 0
|
|
0.49048763924252 0
|
|
3
|
|
0.40713550965428 3 10.43358583992597 -4.92175199524718 0.87071493967033
|
|
7.70995813501422 -2.24818591617218
|
|
1.72600081169637
|
|
0.56425120620557 2 1.67198754866820 0.19583418705540
|
|
-0.28410108265662
|
|
0.23832594536767 1 -16.45474963370721
|
|
|
|
Ge GTH-PBE-q22 GTH-GGA-q22
|
|
4 8 10 0
|
|
0.32426008814903 2 0.45815258149353 1.40293912195644
|
|
3
|
|
0.23602813586074 2 -0.99057093412416 12.79313802319590
|
|
-16.90172191656416
|
|
0.23222489280467 2 -10.11018144924428 8.07114482665335
|
|
-9.68914581959051
|
|
0.20706705536723 1 -13.90253871206683
|
|
|
|
As GTH-PBE-q5 GTH-GGA-q5
|
|
2 3 0 0
|
|
0.52057915638833 0
|
|
3
|
|
0.45555065904338 3 5.52084214284863 0.03512251760777 -1.06108244081564
|
|
-1.77117452304219 2.73970276540646
|
|
-2.17455768115837
|
|
0.55466054325102 2 1.02179727399366 0.62920826977111
|
|
-0.74448826753111
|
|
0.70372111944410 1 0.31479065140615
|
|
|
|
As GTH-PBE-q15 GTH-GGA-q15
|
|
2 3 10 0
|
|
0.48740735710011 0
|
|
3
|
|
0.39540125112426 3 10.87125338912347 -4.92176557191123 0.87070246534256
|
|
7.95789639426865 -2.24814571557957
|
|
1.51882118618092
|
|
0.54611379099967 2 1.73972170491421 0.19585845065541
|
|
-0.33324932090160
|
|
0.23903882026575 1 -16.56192414624962
|
|
|
|
As GTH-PBE-q23 GTH-GGA-q23
|
|
4 9 10 0
|
|
0.31115326963830 2 0.63912347692881 1.18453942711217
|
|
3
|
|
0.23794944680316 2 -0.98333815110947 12.79313551503090
|
|
-16.93288062203992
|
|
0.22162623538570 2 -10.25035665282018 8.07114368379061
|
|
-9.57715383437246
|
|
0.20212902388938 1 -14.07434158424169
|
|
|
|
Se GTH-PBE-q6 GTH-GGA-q6
|
|
2 4 0 0
|
|
0.51043991793442 0
|
|
3
|
|
0.43245998840836 3 6.51833166554326 -0.22271636569302 -1.19612927990445
|
|
-1.65795825623511 3.08839121879388
|
|
-2.45131941777803
|
|
0.47050486240343 2 2.28125966692975 0.36533517772229
|
|
-0.43228927118996
|
|
0.62563043874748 1 0.43980038866710
|
|
|
|
Se GTH-PBE-q16 GTH-GGA-q16
|
|
2 4 10 0
|
|
0.46229605701732 0
|
|
3
|
|
0.37567180608343 3 10.55342851253368 -4.92178626887234 0.87071797252783
|
|
7.66757807399746 -2.24815270720015
|
|
1.80814629121984
|
|
0.52860315436431 2 1.70239472551350 0.19585922306109
|
|
-0.35942809828389
|
|
0.23672672139195 1 -16.65409474871286
|
|
|
|
Se GTH-PBE-q24 GTH-GGA-q24
|
|
4 10 10 0
|
|
0.30582191622846 2 0.84598147703662 1.08612104353915
|
|
3
|
|
0.23761564043305 2 -0.60244532532663 12.79313768903830
|
|
-17.40682169593834
|
|
0.21161057360921 2 -10.55698696624054 8.07114303840993
|
|
-9.69219166332010
|
|
0.20936858029938 1 -12.68841150277752
|
|
|
|
Br GTH-PBE-q7 GTH-GGA-q7
|
|
2 5 0 0
|
|
0.50043989866287 0
|
|
3
|
|
0.43803903073908 3 6.07875611887611 0.33049815877084 -1.23838211867381
|
|
-2.44088400076125 3.19748911625184
|
|
-2.53792839112037
|
|
0.45313593209634 2 2.45929974384269 0.52275298494798
|
|
-0.61854396890017
|
|
0.56777130229371 1 0.55927379795671
|
|
|
|
Br GTH-PBE-q17 GTH-GGA-q17
|
|
2 5 10 0
|
|
0.45492025149343 0
|
|
3
|
|
0.38680615775690 3 10.38693854014457 -4.92176738823530 0.87070365629107
|
|
7.66786304951851 -2.24814483309535
|
|
1.29241125812045
|
|
0.51099980696354 2 1.60353242934589 0.19586004264987
|
|
-0.38034728755126
|
|
0.24062384786163 1 -16.44927141362806
|
|
|
|
Br GTH-PBE-q25 GTH-GGA-q25
|
|
4 11 10 0
|
|
0.29921191775309 2 0.55856215921888 1.09794711402085
|
|
3
|
|
0.24463998612322 2 -0.57092801883890 12.79314051072386
|
|
-18.25342795518480
|
|
0.19682124346750 2 -11.41896762253891 8.07114243396775
|
|
-9.93461325543692
|
|
0.20689989579268 1 -13.32262222694512
|
|
|
|
Kr GTH-PBE-q8 GTH-GGA-q8
|
|
2 6 0 0
|
|
0.50029677851914 0
|
|
3
|
|
0.42164479069135 3 6.46530260080934 0.53866315340543 -1.50260304552319
|
|
-3.13841476886350 3.87970026726119
|
|
-3.07933983928845
|
|
0.43375888856227 2 2.60158915168305 0.70510980573326
|
|
-0.83424940295799
|
|
0.52471354156774 1 0.63559427120043
|
|
|
|
Kr GTH-PBE-q18 GTH-GGA-q18
|
|
2 6 10 0
|
|
0.44283351416393 0
|
|
3
|
|
0.37498619255387 3 10.29768715135108 -4.92178158705142 0.87071670990239
|
|
7.68803378783273 -2.24815502179914
|
|
1.36612342081864
|
|
0.45452715282192 2 1.94864433212599 0.19585898400657
|
|
-0.29116734051549
|
|
0.23920896269267 1 -16.84038164550523
|
|
|
|
Kr GTH-PBE-q26 GTH-GGA-q26
|
|
4 12 10 0
|
|
0.29983395786882 2 0.85639033372828 0.68050470599905
|
|
3
|
|
0.22188041674934 2 -0.64740359304452 12.79313016242415
|
|
-17.96335149754928
|
|
0.33078415220877 2 -10.12901998967878 8.07114425350751
|
|
-9.42192824220601
|
|
0.20276871184607 1 -14.20140779076488
|
|
|
|
Rb GTH-PBE-q1 GTH-GGA-q1
|
|
1 0 0 0
|
|
0.63689306849364 2 3.23080049113030 -0.68242189155741
|
|
3
|
|
0.88854216274913 3 0.91707984802043 -0.34894564989212 0.03117962507730
|
|
0.85987125436084 -0.06145663690533
|
|
0.00652913983715
|
|
1.06996123548427 2 0.50721119108275 0.27503401647877
|
|
0.08738150428601
|
|
0.73522704475095 1 -1.40598944811752
|
|
|
|
Rb GTH-PBE-q9 GTH-GGA-q9
|
|
3 6 0 0
|
|
0.48617429947803 2 5.70296411330651 -0.71170209156024
|
|
3
|
|
0.28150513546306 2 21.34091101655960 -8.07865928422600
|
|
10.38840636928863
|
|
0.28490138562562 2 12.23050595592432 -12.19854525718927
|
|
14.41342556082242
|
|
0.54202635836156 1 0.34111664445815
|
|
|
|
Sr GTH-PBE-q2 GTH-GGA-q2
|
|
2 0 0 0
|
|
1.01446022103462 2 0.73953130663516 0.03124335032110
|
|
3
|
|
0.82544576234338 3 1.32020194683487 -0.37365874186060 -0.07744437119347
|
|
0.97904263951649 0.20317080749180
|
|
-0.27894957127387
|
|
1.14954108568269 2 0.42263652908224 0.01103404803975
|
|
0.07751856336875
|
|
0.75163967128643 1 -1.42056039135428
|
|
|
|
Sr GTH-PBE-q10 GTH-GGA-q10
|
|
4 6 0 0
|
|
0.47765168107551 2 6.82227201993620 -1.00236824791386
|
|
3
|
|
0.27304665035246 2 21.28863616643056 -7.89903409038538
|
|
10.13240059632678
|
|
0.27680021499500 2 11.70899498697911 -10.96577696002774
|
|
12.96957717928967
|
|
0.52105240777773 1 0.31142257640518
|
|
|
|
Y GTH-PBE-q3 GTH-GGA-q3
|
|
2 0 1 0
|
|
0.60330579986717 2 -1.12368365372296 0.15712181135359
|
|
3
|
|
0.79614458696060 3 1.53222297591655 -0.58196125995729 -0.06609031247109
|
|
1.33345625972222 0.15854691038783
|
|
-0.11433726933814
|
|
0.92366982100853 2 0.86880041134544 -0.13389669505298
|
|
0.49249699651634
|
|
0.66916658091299 2 -1.03745615978968 0.08363380242947
|
|
-0.10527385730875
|
|
|
|
Y GTH-PBE-q11 GTH-GGA-q11
|
|
4 6 1 0
|
|
0.47521249763118 3 12.16506643766797 -2.10060665355339 0.00092125791721
|
|
3
|
|
0.24381612936440 2 23.00359309238451 -8.32539402036272
|
|
10.41630594484528
|
|
0.29006447645718 2 5.87600484526030 -5.85235251565819
|
|
6.80606382880322
|
|
0.41264211296275 2 1.17831285866111 -1.31883853289000
|
|
1.48214304799188
|
|
|
|
Zr GTH-PBE-q4 GTH-GGA-q4
|
|
2 0 2 0
|
|
0.67195264503313 2 -0.66196615075389 0.07967517679525
|
|
3
|
|
0.66519265915690 3 1.35879681094882 -0.94499414517334 0.29585569638253
|
|
2.39647525239810 -0.76600380493834
|
|
1.21716684721277
|
|
0.87818694944985 2 1.02423406678246 -0.15074262205156
|
|
0.48917244195275
|
|
0.62829314423571 2 -1.17263353466033 -0.08924352015861
|
|
0.21216837108555
|
|
|
|
Zr GTH-PBE-q12 GTH-GGA-q12
|
|
4 6 2 0
|
|
0.47694641755903 2 7.79742523092310 -1.67709779189654
|
|
3
|
|
0.25756497421804 2 23.36396378383548 -8.57193367896036
|
|
10.81667532812854
|
|
0.28360599528353 2 8.58671920915688 -5.37735478370672
|
|
6.33778986620046
|
|
0.56758608564471 2 0.02520195025966 0.27685105730968
|
|
-0.31987782708566
|
|
|
|
Nb GTH-PBE-q5 GTH-GGA-q5
|
|
1 0 4 0
|
|
0.72641918962912 2 4.14106248617274 0.00357598654458
|
|
3
|
|
0.69891996314864 2 1.90328354945872 -0.55864923741884
|
|
1.67173662289696
|
|
0.88645850657858 2 0.38131647297340 -0.24864106879715
|
|
0.64041079111743
|
|
0.51036116722418 2 -2.93084925715588 0.75587118649239
|
|
-1.61688362539465
|
|
|
|
Nb GTH-PBE-q13 GTH-GGA-q13
|
|
3 6 4 0
|
|
0.46193928874717 2 26.35584454359010 -4.54235040071825
|
|
3
|
|
0.32679009798213 2 -1.16268926041311 3.27790484775008
|
|
-4.28143271802370
|
|
0.40477619119613 2 -0.65418650633667 -0.90782841851359
|
|
1.07487290473565
|
|
0.42216961872906 2 1.49420794704508 -3.43004011345955
|
|
3.88772884167724
|
|
|
|
Mo GTH-PBE-q6 GTH-GGA-q6
|
|
1 0 5 0
|
|
0.70751965380139 2 8.29912376883703 0.02609392015970
|
|
3
|
|
0.68410384437725 2 2.11416206378849 -0.38826807694860
|
|
1.04194179113593
|
|
0.81789900417548 2 0.57179451058935 -0.48948763505326
|
|
0.89909434651727
|
|
0.45676908245730 2 -2.76643657366827 3.00196564323060
|
|
-6.84595895801770
|
|
|
|
Mo GTH-PBE-q14 GTH-GGA-q14
|
|
3 6 5 0
|
|
0.43269124607222 2 28.60142253087497 -4.72827637244981
|
|
3
|
|
0.31953693634010 2 0.15423252170296 2.76200531525828
|
|
-3.51903678061458
|
|
0.41717169738306 2 -0.19100103205484 -0.72874389681268
|
|
0.86195275686485
|
|
0.42055432980468 2 1.21684009942749 -2.68646280475183
|
|
3.04611542415121
|
|
|
|
Tc GTH-PBE-q7 GTH-GGA-q7
|
|
1 0 6 0
|
|
0.67756482171879 2 13.40090675489035 0.10065547897253
|
|
3
|
|
0.70813904970649 2 0.56640589338212 -0.16897088514484
|
|
0.36192875907713
|
|
0.75990690531598 2 0.14748908682520 -0.24580728444020
|
|
0.66691696069850
|
|
0.52027157688995 2 -6.10523157398345 -0.32714048928303
|
|
0.74316009397008
|
|
|
|
Tc GTH-PBE-q15 GTH-GGA-q15
|
|
3 6 6 0
|
|
0.43721644512346 2 27.29653397796867 -4.72552670391573
|
|
3
|
|
0.32615666058292 2 -0.41968478854666 3.34056628892645
|
|
-4.31833760633481
|
|
0.42313510239602 2 -0.23350345030063 -0.82215007246801
|
|
0.93080903296711
|
|
0.43205840758083 2 1.21880484304639 -2.67400907752671
|
|
3.03147583196623
|
|
|
|
Ru GTH-PBE-q8 GTH-GGA-q8
|
|
1 0 7 0
|
|
0.60000190027446 1 5.05877566801456
|
|
3
|
|
0.64475668404971 2 4.59143698427862 -1.80336607154804
|
|
2.33573812717903
|
|
0.67926469158863 2 3.27650214754184 -2.42085673333752
|
|
2.86478680051275
|
|
0.37702277205850 2 -15.45245535839625 13.58045062730738
|
|
-15.39865009535925
|
|
|
|
Ru GTH-PBE-q16 GTH-GGA-q16
|
|
3 6 7 0
|
|
0.43918441441272 2 26.81649010551282 -4.89670391867530
|
|
3
|
|
0.33699359194146 2 -0.53432109769172 3.71548972760564
|
|
-4.79651890252907
|
|
0.42862783168872 2 0.07418691281860 -1.27757217669527
|
|
1.44020483116818
|
|
0.43845680703130 2 1.50938983158373 -2.94305410943573
|
|
3.33766821736919
|
|
|
|
Rh GTH-PBE-q9 GTH-GGA-q9
|
|
1 0 8 0
|
|
0.61316528988742 1 4.83859490360715
|
|
3
|
|
0.61492085930806 2 5.13199189702454 -1.92978657357087
|
|
2.53531730212539
|
|
0.69634093447058 2 2.58717998283200 -1.27956597824105
|
|
1.51565967632924
|
|
0.37010737388780 2 -16.80233566289733 14.71821595241845
|
|
-16.64656924227315
|
|
|
|
Rh GTH-PBE-q17 GTH-GGA-q17
|
|
3 6 8 0
|
|
0.43435196037636 2 26.14714887801139 -5.03996588212625
|
|
3
|
|
0.32491593050640 2 -0.45499896222467 3.89280468032693
|
|
-4.99846661896745
|
|
0.37934932517191 2 -0.94080803780523 -0.00569621037169
|
|
-0.04938096202117
|
|
0.43379385023691 2 1.57142666022752 -3.01216537417184
|
|
3.41367838075369
|
|
|
|
Pd GTH-PBE-q10 GTH-GGA-q10
|
|
1 0 9 0
|
|
0.60620697692932 1 5.33241885887155
|
|
3
|
|
0.59200291135758 2 5.43801173681127 -2.06239015907294
|
|
2.64379021132572
|
|
0.66183830173192 2 2.79457399763169 -1.51016747162316
|
|
1.81232833284477
|
|
0.43848795787732 2 -3.67731386223706 -0.80738913597020
|
|
0.81676488093884
|
|
|
|
Pd GTH-PBE-q18 GTH-GGA-q18
|
|
2 6 10 0
|
|
0.42084260775221 2 26.78788415811240 -5.01006317925506
|
|
3
|
|
0.31904501163841 2 -0.71765903953884 4.38486684371755
|
|
-5.59637764912603
|
|
0.41680525150703 2 -0.04643789182114 -1.07795231204756
|
|
1.17936322086522
|
|
0.44030428787752 2 1.62430750482450 -3.09368798866474
|
|
3.50188045227054
|
|
|
|
Ag GTH-PBE-q1 GTH-GGA-q1
|
|
1 0 0 0
|
|
0.50884772933645 1 -0.53126023886345
|
|
3
|
|
0.86917506999526 3 0.74801841513039 0.12558074366849 -0.06394674435109
|
|
-0.47181808189646 0.24639425835488
|
|
-0.34942658938819
|
|
0.93516610403460 2 0.51381632168808 0.01594187876012
|
|
-0.35372585465702
|
|
1.16632800319316 1 -0.06895972410336
|
|
|
|
Ag GTH-PBE-q11 GTH-GGA-q11
|
|
1 0 10 0
|
|
0.57261106306598 1 -0.09385803385303
|
|
3
|
|
0.52717234953960 3 9.59197051473697 -5.27424307477601 0.99704951215170
|
|
8.43011315537666 -2.57436731901903
|
|
2.02769689464872
|
|
0.62063433152651 2 3.90685516526208 -1.68549606211171
|
|
2.06129973086099
|
|
0.39996164126406 2 -2.69173032638784 -0.43354834309660
|
|
0.39191108950052
|
|
|
|
Ag GTH-PBE-q19 GTH-GGA-q19
|
|
3 6 10 0
|
|
0.41063517147864 3 24.45695815826535 -4.05396300612107 -0.14256607373783
|
|
3
|
|
0.30953940588435 2 0.59751942915563 4.28491060455450
|
|
-5.54832982110327
|
|
0.41842517991483 2 -0.19048469481842 -0.61441831484909
|
|
0.71191258307148
|
|
0.45650210316138 2 1.74632837369010 -3.09368808411932
|
|
3.58199122475997
|
|
|
|
Cd GTH-PBE-q2 GTH-GGA-q2
|
|
2 0 0 0
|
|
0.64093023883694 1 -0.31751076470940
|
|
3
|
|
0.82876270367481 3 1.21319009299125 0.12565474411281 -0.06401131108604
|
|
-0.42158990856548 0.24644053195073
|
|
-0.34824113179812
|
|
0.95659309173341 2 0.44864449111561 0.22067827346909
|
|
-0.46016964993141
|
|
1.17421146097597 1 0.10526060260470
|
|
|
|
Cd GTH-PBE-q12 GTH-GGA-q12
|
|
2 0 10 0
|
|
0.55000014916168 1 3.63437384912810
|
|
3
|
|
0.49128675036894 3 10.16654350470183 -6.50695434902271 1.80457628739379
|
|
11.33578922824891 -4.65939709281301
|
|
3.69827946048494
|
|
0.59971049963034 2 4.01376053784337 -1.88394182894611
|
|
2.22909552480761
|
|
0.37787244052321 2 -6.13702290143847 1.53571057086857
|
|
-1.74131925421731
|
|
|
|
Cd GTH-PBE-q20 GTH-GGA-q20
|
|
4 6 10 0
|
|
0.40075557811931 3 23.98222918348076 -4.19516831190092 0.00090956956100
|
|
3
|
|
0.32288091236491 2 0.75279445384681 4.28491019887773
|
|
-5.77391164670396
|
|
0.40865422778661 2 -0.19422804072575 -0.61441735618862
|
|
0.65274423020079
|
|
0.45560804396715 2 1.75138748768744 -3.09368793134230
|
|
3.50831229230002
|
|
|
|
In GTH-PBE-q3 GTH-GGA-q3
|
|
2 1 0 0
|
|
0.60961243200104 1 5.14227227954371
|
|
3
|
|
0.68425634832111 3 0.56242036705975 0.99900267728503 -0.48094072553461
|
|
-2.07202547430190 1.24178182590083
|
|
-0.98562575212269
|
|
0.76176138769862 2 0.10577721864609 0.42328557626182
|
|
-0.50097734216079
|
|
1.15172866322380 1 0.11436112400527
|
|
|
|
In GTH-PBE-q13 GTH-GGA-q13
|
|
2 1 10 0
|
|
0.52993354955541 1 3.32488065782955
|
|
3
|
|
0.47949939313569 3 11.16240272580300 -6.57350900749623 1.50686364061574
|
|
10.93795866406970 -3.89070374273433
|
|
3.08815175143900
|
|
0.56993704255735 2 4.70112873862856 -2.21706225946605
|
|
2.62400751172658
|
|
0.37706850008770 2 -4.00228599062278 -0.84012847449648
|
|
0.95261161779647
|
|
|
|
In GTH-PBE-q21 GTH-GGA-q21
|
|
4 7 10 0
|
|
0.39618094949916 3 24.12916240883844 -4.27742952611917 -0.06847744668180
|
|
3
|
|
0.31944946499825 2 0.69080093529881 4.28491170705018
|
|
-5.73638816884464
|
|
0.39748262110127 2 -0.16325670394477 -0.61441751335020
|
|
0.65695734396749
|
|
0.45470078182874 2 1.75102591158690 -3.09368865011031
|
|
3.55965460909847
|
|
|
|
Sn GTH-PBE-q4 GTH-GGA-q4
|
|
2 2 0 0
|
|
0.60500000000003 1 6.27442191905600
|
|
3
|
|
0.56643732000000 3 1.57164411773465 1.47004117833081 -1.17857665077102
|
|
-3.81477012999935 3.04307192999850
|
|
-2.41536346999667
|
|
0.64205896910888 2 0.52689769000000 0.40325781074377
|
|
-0.47714106999951
|
|
0.99094149595510 1 0.19914139000045
|
|
|
|
Sn GTH-PBE-q14 GTH-GGA-q14
|
|
2 2 10 0
|
|
0.51502107708476 1 3.16670648165947
|
|
3
|
|
0.47772368651705 3 11.00421227767944 -6.57350689046123 1.50686436284660
|
|
10.72002381055840 -3.89070823290583
|
|
3.01437531961040
|
|
0.55859231915375 2 4.63978965857727 -2.21706832399865
|
|
2.57356613175348
|
|
0.37304414840032 2 -3.91810285452784 -0.84012793335581
|
|
0.95326188834208
|
|
|
|
Sn GTH-PBE-q22 GTH-GGA-q22
|
|
4 8 10 0
|
|
0.39149723398915 3 24.08309675776378 -4.55330180950720 -0.08561602975625
|
|
3
|
|
0.31964947423292 2 0.70666194302869 4.28491004849059
|
|
-5.74532867948864
|
|
0.38542059707297 2 -0.13621592074297 -0.61441715308060
|
|
0.66342208232371
|
|
0.45367156713481 2 1.75377326538359 -3.09368801902467
|
|
3.58774275085343
|
|
|
|
Sb GTH-PBE-q5 GTH-GGA-q5
|
|
2 3 0 0
|
|
0.58999979470812 1 7.93902140221844
|
|
3
|
|
0.55613638191086 3 1.43085258971511 1.26142607952191 -0.92323354402344
|
|
-3.13013426699289 2.38377814897866
|
|
-1.89206627373718
|
|
0.62283165585799 2 0.56147246674331 0.30484495316684
|
|
-0.36070008513226
|
|
0.88948669176976 1 0.27086902636039
|
|
|
|
Sb GTH-PBE-q15 GTH-GGA-q15
|
|
2 3 10 0
|
|
0.50105990573830 1 3.38639852426743
|
|
3
|
|
0.47521840765032 3 11.19253484122695 -6.57350322380765 1.50686339282902
|
|
10.70034915728365 -3.89070937716313
|
|
2.83727579315094
|
|
0.53971785487079 2 4.66098042758325 -2.21706755096867
|
|
2.58544306211700
|
|
0.37635769461183 2 -3.79372158661149 -0.84012857159923
|
|
0.95119868193459
|
|
|
|
Sb GTH-PBE-q23 GTH-GGA-q23
|
|
4 9 10 0
|
|
0.38550183512675 3 24.08740696291700 -4.50430538477145 -0.14955532413741
|
|
3
|
|
0.32445790668912 2 0.65442051961136 4.28491200272685
|
|
-5.81407209766335
|
|
0.38236407682531 2 -0.16702894694908 -0.61441768971862
|
|
0.71727144410281
|
|
0.44875824477378 2 1.76881450253706 -3.09368862576718
|
|
3.57329322831823
|
|
|
|
Te GTH-PBE-q6 GTH-GGA-q6
|
|
2 4 0 0
|
|
0.57499960827078 1 8.72368706012866
|
|
3
|
|
0.57492341611401 3 1.40181563132861 0.97877816269170 -0.48630683205186
|
|
-2.05456930974358 1.25563630639667
|
|
-0.99662898245875
|
|
0.58988946210054 2 0.76479340065912 0.32398561529281
|
|
-0.38334828055411
|
|
0.81339084269600 1 0.34486817810557
|
|
|
|
Te GTH-PBE-q16 GTH-GGA-q16
|
|
2 4 10 0
|
|
0.50002760864247 1 3.77088955967699
|
|
3
|
|
0.47037849645565 3 11.00838142929151 -6.57351685804866 1.50687055464522
|
|
10.69363612733004 -3.89070860864174
|
|
2.67189462259441
|
|
0.51929266661508 2 4.57799170460327 -2.21706675404359
|
|
2.59620198139812
|
|
0.38239304915294 2 -3.78459972596923 -0.84012761454724
|
|
0.81048712649009
|
|
|
|
Te GTH-PBE-q24 GTH-GGA-q24
|
|
4 10 10 0
|
|
0.38373986206666 3 23.94006003724759 -4.29377696571401 -0.34104443072761
|
|
3
|
|
0.32259236318803 2 0.74630685978462 4.28491323717400
|
|
-5.88760470623309
|
|
0.34168624551925 2 -0.22902119187127 -0.61441712312379
|
|
0.67189864180243
|
|
0.45435015159762 2 1.76534473040166 -3.09368786458657
|
|
3.66918067002780
|
|
|
|
I GTH-PBE-q7 GTH-GGA-q7
|
|
2 5 0 0
|
|
0.56000025678691 1 8.21775094026508
|
|
3
|
|
0.53192887671737 3 2.30815100943733 1.00390943945418 -0.95915634381460
|
|
-2.85562978479759 2.47652990794884
|
|
-1.96583009396094
|
|
0.58918228402629 2 0.90648148475635 0.42507077708561
|
|
-0.50295137419776
|
|
0.73972340009943 1 0.47919828636837
|
|
|
|
I GTH-PBE-q17 GTH-GGA-q17
|
|
2 5 10 0
|
|
0.49536553190951 1 4.50410000007396
|
|
3
|
|
0.46526297433160 3 10.91209809969239 -6.57351065013269 1.50686731737163
|
|
10.67400905952577 -3.89071140768355
|
|
2.58810575775331
|
|
0.49484434130935 2 4.59220278913208 -2.21706498311478
|
|
2.69618974038655
|
|
0.38939930627983 2 -3.61574427583443 -0.84012784961321
|
|
0.57147893662092
|
|
|
|
I GTH-PBE-q25 GTH-GGA-q25
|
|
4 11 10 0
|
|
0.38225411397406 3 23.80337746876152 -4.40613368178570 -0.50386637588316
|
|
3
|
|
0.32259703612659 2 0.96832566344601 4.28491388947903
|
|
-5.98196612847151
|
|
0.31565751994671 2 -0.24652860631174 -0.61441711855554
|
|
0.67320784372808
|
|
0.44657907440947 2 1.77815569310564 -3.09368664691415
|
|
3.71470732389363
|
|
|
|
Xe GTH-PBE-q8 GTH-GGA-q8
|
|
2 6 0 0
|
|
0.55999978977226 1 8.04654021234313
|
|
3
|
|
0.53049437237455 3 2.23338415986291 1.20035962244853 -0.99850057340096
|
|
-3.17371586582808 2.57811034253054
|
|
-2.04631376349586
|
|
0.58177413879504 2 0.79697870334835 0.59123278015708
|
|
-0.69955679708249
|
|
0.68554488502027 1 0.56019287733350
|
|
|
|
Xe GTH-PBE-q18 GTH-GGA-q18
|
|
2 6 10 0
|
|
0.49450743501571 1 5.07759716247842
|
|
3
|
|
0.45915206416588 3 10.81937112076561 -6.57000018193811 1.50999981336087
|
|
10.58100428092909 -3.88999951521658
|
|
2.53025027022644
|
|
0.47713529480799 2 4.59165673261083 -2.21999968147230
|
|
2.68060582548827
|
|
0.40535397280838 2 -3.42328039140821 -0.83999995497217
|
|
0.38877550252423
|
|
|
|
Xe GTH-PBE-q26 GTH-GGA-q26
|
|
4 12 10 0
|
|
0.38043843401557 3 23.97989356523064 -4.68250215872306 -0.59078821809440
|
|
3
|
|
0.32972539015456 2 1.06541303430302 4.28491358881092
|
|
-6.23622366115256
|
|
0.31027975140113 2 -0.28521935246658 -0.61441672930438
|
|
0.66172271920281
|
|
0.44702472103403 2 1.78528373607685 -3.09368746050493
|
|
3.72338659401610
|
|
|
|
Cs GTH-PBE-q1 GTH-GGA-q1
|
|
1 0 0 0
|
|
1.60329986376360 0
|
|
3
|
|
0.88709544916927 3 0.95905380340162 -0.06477758949798 -0.18759962344311
|
|
-0.10231184224768 0.57685639728501
|
|
-0.29818517122404
|
|
1.31281208016619 2 0.11198619925039 1.23277240141364
|
|
0.55901067838454
|
|
1.03659492542375 1 -0.68008657967232
|
|
|
|
Cs GTH-PBE-q9 GTH-GGA-q9
|
|
3 6 0 0
|
|
0.53944335394382 2 33.31969122483321 -2.85337047076807
|
|
4
|
|
0.45978006423604 2 -3.32830803861085 2.45566156055806
|
|
-3.18729000144995
|
|
0.36609196616057 2 -5.00460606725369 0.84038831941436
|
|
-0.99685801255397
|
|
0.76969104807320 1 0.19821688580867
|
|
0.59703916986641 1 -1.55046984390113
|
|
|
|
Ba GTH-PBE-q2 GTH-GGA-q2
|
|
2 0 0 0
|
|
1.11938139209922 1 0.00046211552541
|
|
3
|
|
1.10391546903308 3 1.66326255886703 -0.44754863387239 -0.13878308672081
|
|
0.47077271073800 0.18681531787375
|
|
-0.18184492897630
|
|
1.30696997201096 2 0.82016054328870 -0.38785881375891
|
|
0.38196247033393
|
|
0.86073045106637 1 -0.85307597824496
|
|
|
|
Ba GTH-PBE-q10 GTH-GGA-q10
|
|
4 6 0 0
|
|
0.54038307041929 2 24.46539457949801 -2.41348621574362
|
|
4
|
|
0.47770326922279 2 0.04814339385326 1.16931875840414
|
|
-1.50842675052553
|
|
0.39167953554791 2 0.80011854704033 -1.61683825260533
|
|
1.91310822586182
|
|
0.67230861554601 1 0.38975653861904
|
|
0.30050814470980 1 -19.65383475813038
|
|
|
|
La GTH-PBE-q3 GTH-GGA-q3
|
|
NA
|
|
|
|
La GTH-PBE-q11 GTH-GGA-q11
|
|
4 6 1 0
|
|
0.53556857117230 3 20.70977017197973 -1.70478324792685 0.01456953467798
|
|
4
|
|
0.53366302986146 2 -0.09599693969649 1.07859756912099
|
|
-1.38418380696703
|
|
0.31278268193430 2 0.05344678364116 0.67328825345458
|
|
-0.55273303676853
|
|
0.60922823113814 1 0.35602006111173
|
|
0.29943784752123 1 -18.54517560010066
|
|
|
|
La GTH-PBE-q29 GTH-GGA-q29
|
|
NA
|
|
|
|
|
|
Ce GTH-PBE-q4 GTH-GGA-q4
|
|
NA
|
|
|
|
Ce GTH-PBE-q12 GTH-GGA-q12
|
|
4 6 0 2
|
|
0.53154207929294 2 18.79579616245609 -0.89677510457578
|
|
4
|
|
0.51733479064832 2 1.39574495965298 0.63822074638581
|
|
-1.53841440543820
|
|
0.42914498135975 2 0.83538870278689 0.82459543991777
|
|
-1.54524618215540
|
|
0.62312363633448 1 0.15561894296233
|
|
0.30457314330696 1 -17.24688698952353
|
|
|
|
Ce GTH-PBE-q30 GTH-GGA-q30
|
|
6 12 11 1
|
|
0.20023676415652 2 147.89569874605343 3.98147863194881
|
|
4
|
|
0.23888920297065 2 2.45967228171085 4.20999892849392
|
|
-5.43153060220176
|
|
0.17285619219171 3 -4.78836190524341 11.78843845118317 0.01475881165918
|
|
-13.99723840381655 -0.03492688063493
|
|
0.13468722672975
|
|
0.17178056618808 1 -14.90965508548769
|
|
0.26523665553317 1 -4.75045410352283
|
|
|
|
Pr GTH-PBE-q5 GTH-GGA-q5
|
|
NA
|
|
|
|
Pr GTH-PBE-q13 GTH-GGA-q13
|
|
4 6 0 3
|
|
0.53268640516637 2 18.62684600556179 -0.52737147177573
|
|
4
|
|
0.51913845214387 2 1.06618846341756 0.59344882253662
|
|
-1.66840794174913
|
|
0.47020306936171 2 1.10435114870718 0.81049203795853
|
|
-1.87257187844968
|
|
0.67353715435291 1 0.03385605959100
|
|
0.30123757341753 1 -17.98036844914272
|
|
|
|
Pr GTH-PBE-q31 GTH-GGA-q31
|
|
NA
|
|
|
|
|
|
Nd GTH-PBE-q6 GTH-GGA-q6
|
|
NA
|
|
|
|
Nd GTH-PBE-q14 GTH-GGA-q14
|
|
4 6 0 4
|
|
0.52650146760315 2 17.82345239171632 -0.42219542693163
|
|
4
|
|
0.49803348759941 2 1.56426580453073 0.83697126955885
|
|
-2.15415793915092
|
|
0.46497546237350 2 0.72471423299441 0.69854081026453
|
|
-1.65753760485448
|
|
0.32015979435768 1 -0.36549290128928
|
|
0.29467515436802 1 -18.52479149877614
|
|
|
|
Nd GTH-PBE-q32 GTH-GGA-q32
|
|
NA
|
|
|
|
|
|
Pm GTH-PBE-q7 GTH-GGA-q7
|
|
NA
|
|
|
|
Pm GTH-PBE-q15 GTH-GGA-q15
|
|
4 6 0 5
|
|
0.52697259212661 2 18.32123980151169 -0.48682876167464
|
|
4
|
|
0.48751918106952 2 1.30151284442551 0.98129920782617
|
|
-2.50320805815867
|
|
0.46958499575617 2 0.16310881330318 0.66106860025899
|
|
-1.56837009240827
|
|
0.47196614439501 1 -0.41240847875852
|
|
0.29161764193742 1 -19.30712865098467
|
|
|
|
Pm GTH-PBE-q33 GTH-GGA-q33
|
|
NA
|
|
|
|
|
|
Sm GTH-PBE-q8 GTH-GGA-q8
|
|
NA
|
|
|
|
Sm GTH-PBE-q16 GTH-GGA-q16
|
|
4 6 0 6
|
|
0.52514590357984 2 17.23697901375500 -0.52837194817387
|
|
4
|
|
0.47831074644640 2 1.70447833324943 1.03129102861743
|
|
-2.66672896616962
|
|
0.49206253436184 2 -0.09126117083288 0.46789905588029
|
|
-1.11069818141399
|
|
0.46307580013400 1 -0.43242939031758
|
|
0.28440477240834 1 -19.97448543335341
|
|
|
|
Sm GTH-PBE-q34 GTH-GGA-q34
|
|
NA
|
|
|
|
|
|
Eu GTH-PBE-q9 GTH-GGA-q9
|
|
NA
|
|
|
|
Eu GTH-PBE-q17 GTH-GGA-q17
|
|
4 6 0 7
|
|
0.52125691109929 2 17.42425611732989 -0.64364446525655
|
|
4
|
|
0.46741498223110 2 1.78338308721246 1.12914091901898
|
|
-2.91135575084290
|
|
0.44640738969185 2 0.51844976743015 0.90207962803208
|
|
-2.12655159763220
|
|
0.48900676936535 1 -0.41848909634445
|
|
0.27841549793417 1 -20.95522471801818
|
|
|
|
Eu GTH-PBE-q35 GTH-GGA-q35
|
|
NA
|
|
|
|
|
|
Gd GTH-PBE-q10 GTH-GGA-q10
|
|
NA
|
|
|
|
Gd GTH-PBE-q18 GTH-GGA-q18
|
|
4 6 0 8
|
|
0.51624464647099 2 17.52396833348880 -0.54663332783287
|
|
4
|
|
0.46291312960287 2 1.53477928629474 1.19135436296842
|
|
-3.08884155472567
|
|
0.45424151197758 2 -0.03387161024089 0.66549164857185
|
|
-1.68515102353127
|
|
0.48890583314939 1 -0.59778346390808
|
|
0.27356726321144 1 -21.94024764382248
|
|
|
|
Gd GTH-PBE-q36 GTH-GGA-q36
|
|
NA
|
|
|
|
|
|
Tb GTH-PBE-q11 GTH-GGA-q11
|
|
NA
|
|
|
|
Tb GTH-PBE-q19 GTH-GGA-q19
|
|
4 6 0 9
|
|
0.51424108079261 2 17.61635619309037 -0.77707686892175
|
|
4
|
|
0.44927360255877 2 1.72632060518693 1.32962090782542
|
|
-3.42649598139187
|
|
0.42429027388852 2 0.55568301657703 1.17685553169257
|
|
-2.77716073193994
|
|
0.48380953464056 1 -0.62319304679579
|
|
0.26818335901220 1 -22.90802207734887
|
|
|
|
Tb GTH-PBE-q37 GTH-GGA-q37
|
|
NA
|
|
|
|
|
|
Dy GTH-PBE-q12 GTH-GGA-q12
|
|
NA
|
|
|
|
Dy GTH-PBE-q20 GTH-GGA-q20
|
|
4 6 0 10
|
|
0.51225854309749 2 16.98367970763863 -0.95190340302924
|
|
4
|
|
0.44062261225849 2 1.95018959249122 1.37231787547393
|
|
-3.54542943923912
|
|
0.43451305929799 2 0.01620602206794 0.86333473311342
|
|
-2.04130927761813
|
|
0.46489678150188 1 -0.68174680185057
|
|
0.26156421836384 1 -23.92797818845739
|
|
|
|
Dy GTH-PBE-q38 GTH-GGA-q38
|
|
NA
|
|
|
|
|
|
Ho GTH-PBE-q13 GTH-GGA-q13
|
|
NA
|
|
|
|
Ho GTH-PBE-q21 GTH-GGA-q21
|
|
4 6 0 11
|
|
0.51015827058099 2 16.78419424087482 -1.16701268643415
|
|
4
|
|
0.43203020627220 2 2.05839700264235 1.42219528719174
|
|
-3.67443601279491
|
|
0.42349147150160 2 0.27484239514264 0.99398774881639
|
|
-2.35062692870867
|
|
0.44701220475195 1 -0.73657892256568
|
|
0.25499807043771 1 -25.21362760827995
|
|
|
|
Ho GTH-PBE-q39 GTH-GGA-q39
|
|
NA
|
|
|
|
|
|
Er GTH-PBE-q14 GTH-GGA-q14
|
|
NA
|
|
|
|
Er GTH-PBE-q22 GTH-GGA-q22
|
|
4 6 0 12
|
|
0.50668493387378 2 17.08969072409164 -1.42533643655258
|
|
4
|
|
0.42013872446928 2 2.15511603751521 1.54121801481592
|
|
-3.97948270550192
|
|
0.41456875663490 2 0.03394800061904 0.96870219023776
|
|
-2.29248291462602
|
|
0.41821466795884 1 -0.99634934731473
|
|
0.24907574225037 1 -26.69703942398228
|
|
|
|
Er GTH-PBE-q40 GTH-GGA-q40
|
|
NA
|
|
|
|
|
|
Tm GTH-PBE-q15 GTH-GGA-q15
|
|
NA
|
|
|
|
Tm GTH-PBE-q23 GTH-GGA-q23
|
|
4 6 0 13
|
|
0.49519359786377 2 17.57162722224646 -1.56944210107398
|
|
4
|
|
0.41195849341468 2 2.09618408955857 1.59600190778226
|
|
-4.00300560857978
|
|
0.39890765192287 2 -0.09875833323311 0.94099983772578
|
|
-2.22260378096946
|
|
0.38715524834945 1 -1.29509286637527
|
|
0.24249115828502 1 -28.12522286416987
|
|
|
|
Tm GTH-PBE-q41 GTH-GGA-q41
|
|
NA
|
|
|
|
|
|
Yb GTH-PBE-q16 GTH-GGA-q16
|
|
NA
|
|
|
|
Yb GTH-PBE-q24 GTH-GGA-q24
|
|
4 6 0 14
|
|
0.50054046395179 2 17.45566321986105 -1.75584305626733
|
|
4
|
|
0.39961565371124 2 2.10931891516662 1.85663797642823
|
|
-4.82132483832287
|
|
0.41516012408841 2 -0.91656760180288 0.69958462269570
|
|
-1.69290141931985
|
|
0.44475273442505 1 -0.90758834374889
|
|
0.23852947348096 1 -29.93593869239432
|
|
|
|
Yb GTH-PBE-q42 GTH-GGA-q42
|
|
NA
|
|
|
|
|
|
Lu GTH-PBE-q17 GTH-GGA-q17
|
|
NA
|
|
|
|
Lu GTH-PBE-q25 GTH-GGA-q25
|
|
4 6 1 14
|
|
0.49582040308406 2 17.23716571818317 -1.65279328807172
|
|
4
|
|
0.39154433206682 2 2.21302962135748 2.09462451275774
|
|
-5.41194159145858
|
|
0.39302128479986 2 -0.71126852702480 1.15404023850946
|
|
-2.73100532020050
|
|
0.43513868028634 1 -1.18254151806406
|
|
0.23254667880161 1 -31.85562345377245
|
|
|
|
Lu GTH-PBE-q43 GTH-GGA-q43
|
|
NA
|
|
|
|
Hf GTH-PBE-q4 GTH-GGA-q4
|
|
NA
|
|
|
|
Hf GTH-PBE-q12 GTH-GGA-q12
|
|
4 6 2 0
|
|
0.56104584991073 2 15.52441895911770 -2.44359764404271
|
|
3
|
|
0.31610959385821 3 -10.88833254410283 27.37264686740678 -14.96157008223626
|
|
-59.66723268080275 38.63060632647993
|
|
-30.65365852239080
|
|
0.36211303239813 2 -9.66062285551301 9.22329770081851
|
|
-10.92450949781973
|
|
0.41581967799850 2 -2.74881235933205 0.48133466221167
|
|
-0.54577663673036
|
|
|
|
Ta GTH-PBE-q5 GTH-GGA-q5
|
|
2 0 3 0
|
|
0.75804674132947 1 3.65369571141392
|
|
3
|
|
0.60414994223206 2 2.03242664346720 -1.17236715132084
|
|
3.07697377853430
|
|
0.78746277132812 2 0.59375721684790 -0.50080202885705
|
|
1.21748524750428
|
|
0.53152773638616 2 -2.20252209128652 0.73493500080287
|
|
-1.67875577707861
|
|
|
|
Ta GTH-PBE-q13 GTH-GGA-q13
|
|
4 6 3 0
|
|
0.55027657278865 2 13.38035965413466 -2.25039896701601
|
|
3
|
|
0.40094613481491 3 -4.44484786185763 4.17648757401039 1.87560622056796
|
|
-2.33116128460642 -4.84279804959171
|
|
3.84364966417834
|
|
0.35653341763458 2 -7.60711561589237 8.17895445633630
|
|
-9.67753732503080
|
|
0.41824979312172 2 -1.11368795387230 -0.87533083880794
|
|
0.99252634597901
|
|
|
|
W GTH-PBE-q6 GTH-GGA-q6
|
|
2 0 4 0
|
|
0.72050756369340 1 10.67791402867254
|
|
3
|
|
0.46955812581541 2 5.80381341086577 -2.07062569558656
|
|
2.68436023716806
|
|
0.72686061499332 2 1.78876854229878 -2.55398792356217
|
|
3.01660797538436
|
|
0.50073639703526 2 -10.59727721508093 6.44789402003619
|
|
-7.28982568628632
|
|
|
|
W GTH-PBE-q14 GTH-GGA-q14
|
|
4 6 4 0
|
|
0.54032790699941 2 13.41930944764708 -2.21085137109861
|
|
3
|
|
0.39747880977370 3 -4.13184905031361 3.83542682090715 2.23317857859534
|
|
-1.31924200722531 -5.76604829819912
|
|
4.57661016261964
|
|
0.35193023903637 2 -7.46973298850924 8.11232651729238
|
|
-9.59979561243089
|
|
0.41211374669306 2 -0.95464288303456 -1.06745295482892
|
|
1.21037676967506
|
|
|
|
Re GTH-PBE-q7 GTH-GGA-q7
|
|
2 0 5 0
|
|
0.69530841965662 1 8.21946601362903
|
|
3
|
|
0.52992975582662 2 2.26945889754446 -1.36659520838666
|
|
3.63036963409955
|
|
0.74652385730805 2 0.49746248831122 -0.39095113044762
|
|
0.99728499087209
|
|
0.49774764050680 2 -3.69375427355733 0.83544067030461
|
|
-1.90392966054490
|
|
|
|
Re GTH-PBE-q15 GTH-GGA-q15
|
|
4 6 5 0
|
|
0.53017388789049 2 13.45917310252137 -2.22872926275259
|
|
3
|
|
0.39423999582801 3 -3.70147628816915 3.15477784575602 2.85593352060819
|
|
0.57236475557394 -7.37399483431220
|
|
5.85292975738002
|
|
0.34973460901417 2 -7.06224748964019 7.56676096282495
|
|
-8.95380156912976
|
|
0.40185601535088 2 -0.90016084448918 -1.14916799481408
|
|
1.30302480471966
|
|
|
|
Os GTH-PBE-q8 GTH-GGA-q8
|
|
2 0 6 0
|
|
0.64677310553536 1 10.73633042402574
|
|
3
|
|
0.53431568538035 2 2.44727069906309 -1.08870745191025
|
|
2.89899090519295
|
|
0.70265220205906 2 0.46208667653086 -0.55121535408745
|
|
1.32852074395928
|
|
0.47457453457466 2 -4.53507682148693 0.72115616767250
|
|
-1.63533996181386
|
|
|
|
Os GTH-PBE-q16 GTH-GGA-q16
|
|
4 6 6 0
|
|
0.52039846769278 2 13.45877358523923 -2.23090394813020
|
|
3
|
|
0.39094945565261 3 -3.26632823361263 2.36003424177637 3.61101659954542
|
|
2.82667602919905 -9.32361914522384
|
|
7.40035576066489
|
|
0.34638466882807 2 -6.89299816449322 7.52931888990526
|
|
-8.90168388446201
|
|
0.39286112196292 2 -0.94268217258375 -1.08157041201650
|
|
1.22704304876132
|
|
|
|
Ir GTH-PBE-q9 GTH-GGA-q9
|
|
2 0 7 0
|
|
0.64350111133947 1 10.74838559388928
|
|
3
|
|
0.51611165319984 2 2.51779480521981 -1.08870834647691
|
|
3.04259130975109
|
|
0.69101139148473 2 0.46227403019371 -0.55142195849762
|
|
1.33764341539171
|
|
0.46892815720435 2 -4.54556988538067 0.72115637112519
|
|
-1.67538502587016
|
|
|
|
Ir GTH-PBE-q17 GTH-GGA-q17
|
|
4 6 7 0
|
|
0.51061140836480 2 13.41757109970722 -2.33843822555249
|
|
3
|
|
0.38849849487784 3 -2.52569836292839 1.05517486211889 4.67506882054885
|
|
6.24179885908026 -12.07095778587441
|
|
9.58005666446976
|
|
0.33969526297806 2 -6.52123539987241 7.35318507764368
|
|
-8.70023331878484
|
|
0.37884277633614 2 -0.85596319997352 -1.17534828590223
|
|
1.33284421249476
|
|
|
|
Pt GTH-PBE-q10 GTH-GGA-q10
|
|
1 0 9 0
|
|
0.61826692366515 1 11.04790568969806
|
|
3
|
|
0.53124478592822 2 2.44773467176559 -1.02259795550098
|
|
2.68239816319134
|
|
0.66419523332931 2 0.40840114588143 -0.69557682598414
|
|
1.64771490278013
|
|
0.45027711751471 2 -4.55193677928683 0.92707007521914
|
|
-2.09665983696674
|
|
|
|
Pt GTH-PBE-q18 GTH-GGA-q18
|
|
3 6 9 0
|
|
0.50023834323855 2 8.80761682949933 -0.29224695728328
|
|
3
|
|
0.29800450113165 3 -5.96986332819754 24.21289965999992 -13.78967804212236
|
|
-53.68763413000000 35.60479890000057
|
|
-28.26151565156513
|
|
0.36058361183697 3 -6.67487820215815 7.17066020916068 0.76690369999558
|
|
-7.20698813982077 -1.81482537999368
|
|
1.29035948697583
|
|
0.34053295964396 2 -8.58990455000000 9.41012199999454
|
|
-10.68007537015553
|
|
|
|
Au GTH-PBE-q1 GTH-GGA-q1
|
|
1 0 0 0
|
|
0.65012962406511 2 -1.93433361303712 -1.76301507822439
|
|
2
|
|
0.91899990197208 3 1.53884703597749 0.18154008148751 -0.19322359881314
|
|
-0.39867555779933 0.49893059659266
|
|
-0.80160419188383
|
|
1.15961099620762 3 0.47119620767425 0.27510634936960 -0.06250902847804
|
|
-0.49750710168458 0.14763684068549
|
|
-0.25336590837855
|
|
|
|
Au GTH-PBE-q11 GTH-GGA-q11
|
|
1 0 10 0
|
|
0.59065486855475 1 11.69462234827740
|
|
3
|
|
0.52138453813799 2 2.71159081846225 -1.04613450095615
|
|
2.89865600996397
|
|
0.63316930086754 2 0.42933680608307 -0.86956740369951
|
|
2.07628710648111
|
|
0.43686196135570 2 -4.71920045748088 0.72777076344627
|
|
-1.72305655837391
|
|
|
|
Au GTH-PBE-q19 GTH-GGA-q19
|
|
3 6 10 0
|
|
0.48472320495851 2 7.99131735166475 0.40089668184795
|
|
3
|
|
0.29217652506696 3 -5.98573427013047 26.10502302005334 -15.17622051290466
|
|
-58.38550875191492 39.18482985619110
|
|
-31.10326112195930
|
|
0.36185975995283 3 -5.87457506659536 4.73144490083833 2.92710627135590
|
|
-0.72517774891052 -6.92679630468182
|
|
4.90302753826367
|
|
0.34626721277099 2 -8.80479836768511 9.49191508268646
|
|
-10.76246780190128
|
|
|
|
Hg GTH-PBE-q2 GTH-GGA-q2
|
|
2 0 0 0
|
|
0.64041056392485 1 -3.29822541323821
|
|
3
|
|
0.81220444266270 3 1.79174537464775 0.18053038860515 -0.19516598520092
|
|
-0.47577137986105 0.50391628907100
|
|
-0.76185952636827
|
|
1.05579685305736 2 0.48297040300014 0.22464144162793
|
|
-0.50853965783736
|
|
1.10176712679387 1 0.19113570333873
|
|
|
|
Hg GTH-PBE-q12 GTH-GGA-q12
|
|
2 0 10 0
|
|
0.57002208444097 1 8.47949827849970
|
|
3
|
|
0.53001253551471 2 7.39361296292855 -2.96994050875310
|
|
3.84452565363734
|
|
0.63556842061258 2 3.55852581957466 -1.72287674636409
|
|
2.03865553622616
|
|
0.40797682821211 2 -8.61399795608438 5.00756086961398
|
|
-5.67812785837039
|
|
|
|
Hg GTH-PBE-q20 GTH-GGA-q20
|
|
4 6 10 0
|
|
0.49249475825194 2 7.12907266070063 0.46435797886385
|
|
3
|
|
0.29395003491232 3 -5.72904074911577 26.10501825625909 -15.17621380287809
|
|
-58.37695815087706 39.18481671900480
|
|
-31.30486077045057
|
|
0.36492399354116 3 -5.89585888145087 4.73148318335506 2.92707934980281
|
|
-0.72219795077228 -6.92678065319000
|
|
4.86176744159500
|
|
0.35239179600413 2 -8.72559651593240 9.49191369982618
|
|
-10.76225726197094
|
|
|
|
Tl GTH-PBE-q3 GTH-GGA-q3
|
|
2 1 0 0
|
|
0.62718736424795 1 -1.22805508833547
|
|
3
|
|
0.75425166757617 3 1.89171263023460 0.11761517806315 -0.19062738997565
|
|
-0.28331837518376 0.49219655005255
|
|
-0.75278269962687
|
|
0.90678602221629 2 0.75994146392826 0.24793468534072
|
|
-0.54082153653892
|
|
1.06218628668151 1 0.33592867722347
|
|
|
|
Tl GTH-PBE-q13 GTH-GGA-q13
|
|
2 1 10 0
|
|
0.54999550045939 1 12.29118074476246
|
|
3
|
|
0.51284858606285 2 7.19025401817334 -2.86301028175940
|
|
3.70720598247492
|
|
0.57715753247504 2 4.75103861165314 -3.67332525750975
|
|
4.34635472033365
|
|
0.39327790343274 2 -11.01269475661979 6.42159210528649
|
|
-7.28142395497986
|
|
|
|
Tl GTH-PBE-q21 GTH-GGA-q21
|
|
4 7 10 0
|
|
0.48271243137487 2 7.15872500172547 0.45867471608462
|
|
3
|
|
0.28947307434305 3 -5.74646118756761 26.10502884722757 -15.17622268532535
|
|
-58.38117876119384 39.18480947038177
|
|
-31.30682912627588
|
|
0.37077959502267 3 -5.91046361076375 4.73149445087162 2.92706617638444
|
|
-0.68976535568342 -6.92676920045836
|
|
4.86982565206428
|
|
0.34720090409639 2 -8.73125571421580 9.49190847858756
|
|
-10.80032147616671
|
|
|
|
Pb GTH-PBE-q4 GTH-GGA-q4
|
|
2 2 0 0
|
|
0.63317721197332 1 0.78054114137266
|
|
3
|
|
0.71106631029872 3 1.98843169841181 0.06388669950676 -0.19665749366026
|
|
-0.14892236105655 0.50776961865513
|
|
-0.77933946955902
|
|
0.85316106257631 2 0.89850135178426 0.22860194328578
|
|
-0.50401253719938
|
|
0.97202986330242 1 0.47585933693281
|
|
|
|
Pb GTH-PBE-q14 GTH-GGA-q14
|
|
2 2 10 0
|
|
0.53040428236053 1 12.56131650311111
|
|
3
|
|
0.49568475067495 2 8.43482906482112 -3.44005615312221
|
|
4.44343457830040
|
|
0.56816450205064 2 4.99578873769302 -2.89639919231617
|
|
3.43472860593276
|
|
0.40423957915412 2 -6.82458220281368 1.83782673302281
|
|
-2.08421366808718
|
|
|
|
Pb GTH-PBE-q22 GTH-GGA-q22
|
|
4 8 10 0
|
|
0.47430925918470 2 7.17635132812430 0.46287266598171
|
|
3
|
|
0.28750176806965 3 -5.76597465761726 26.10502295182793 -15.17620973158241
|
|
-58.38166541151799 39.18480620668290
|
|
-31.34568764605958
|
|
0.37089576405178 3 -5.91116995413923 4.73149188860750 2.92706825994297
|
|
-0.70009404822693 -6.92676802566705
|
|
4.88298158561891
|
|
0.34738131718917 2 -8.72217878012541 9.49191131836268
|
|
-10.79336011418028
|
|
|
|
Bi GTH-PBE-q5 GTH-GGA-q5
|
|
2 3 0 0
|
|
0.61736905464622 1 6.71199917769009
|
|
3
|
|
0.67890038254930 3 1.37759219138783 0.19895422872228 -0.11491882888985
|
|
-0.49270281735523 0.29671890363934
|
|
-0.46103006555318
|
|
0.80532684035722 2 0.67940706072334 0.17027045767487
|
|
-0.37504466752136
|
|
0.93474620450667 1 0.39652821525100
|
|
|
|
Bi GTH-PBE-q15 GTH-GGA-q15
|
|
2 3 10 0
|
|
0.50967088015777 1 13.40016204608675
|
|
3
|
|
0.48113735341269 2 9.54207606475169 -3.94511460416083
|
|
5.09217800258179
|
|
0.54875271179780 2 5.63192667133137 -3.17713966257880
|
|
3.75749340359460
|
|
0.39734963788413 2 -6.03362039427492 0.92523549757308
|
|
-1.04863239661179
|
|
|
|
Bi GTH-PBE-q23 GTH-GGA-q23
|
|
4 9 10 0
|
|
0.46518529939811 2 7.16291319644411 0.45503930789423
|
|
3
|
|
0.28535784751861 3 -5.76249255543382 26.10501761356083 -15.17620866096991
|
|
-58.39055545037753 39.18480694235685
|
|
-31.36054775254877
|
|
0.37292023073189 3 -5.89674097890689 4.73149195995497 2.92707002106531
|
|
-0.69614846402099 -6.92677426136704
|
|
4.88265867647788
|
|
0.35098331440250 2 -8.70169646125427 9.49191211399932
|
|
-10.77882706019789
|
|
|
|
Po GTH-PBE-q6 GTH-GGA-q6
|
|
2 4 0 0
|
|
0.59217016730606 1 8.13704931131590
|
|
3
|
|
0.80444131055489 3 0.32637368116881 0.10539948857431 0.52809473562354
|
|
0.72287184614558 -1.36353411661414
|
|
1.08205382750946
|
|
0.81671655438584 2 0.15719244102117 0.37530255370872
|
|
-0.44445995988105
|
|
0.89008358737875 1 0.45789763178724
|
|
|
|
Po GTH-PBE-q16 GTH-GGA-q16
|
|
2 4 10 0
|
|
0.49899705949721 3 13.05916067283894 0.33053911454575 -0.10371580887625
|
|
3
|
|
0.47888563539601 2 9.34634521510137 -3.94511964425374
|
|
5.12202821217828
|
|
0.54120986983498 2 5.73354538220681 -3.17707836973151
|
|
3.73350506262814
|
|
0.38432419523256 2 -6.11124463594520 0.92523265355840
|
|
-1.05651348084201
|
|
|
|
Po GTH-PBE-q24 GTH-GGA-q24
|
|
4 10 10 0
|
|
0.45445706954816 2 7.27908946809391 0.28509612506245
|
|
3
|
|
0.28274478055545 3 -5.83366806899775 26.10502253881996 -15.17621000744003
|
|
-58.39222164856734 39.18480660633013
|
|
-31.36157761734535
|
|
0.36975533772149 3 -5.84249222395674 4.73149002436867 2.92707182792688
|
|
-0.69701754995282 -6.92677369988906
|
|
4.86557050135280
|
|
0.34969811806138 2 -8.78053617702601 9.49191248344017
|
|
-10.77053266018237
|
|
|
|
At GTH-PBE-q7 GTH-GGA-q7
|
|
2 5 0 0
|
|
0.57989357524317 1 14.20632541059481
|
|
3
|
|
0.66675653736708 3 -0.37880997743481 0.66112652290319 0.27884894390549
|
|
-0.40003332139879 -0.71998576260609
|
|
0.57149689364016
|
|
0.65204262719196 2 0.25551508341253 0.32622840672289
|
|
-0.38704123227337
|
|
0.85407429368808 1 0.45049925686367
|
|
|
|
At GTH-PBE-q17 GTH-GGA-q17
|
|
2 5 10 0
|
|
0.49942615815914 3 13.06359645539277 0.35999660900018 -0.09861774795903
|
|
3
|
|
0.46497976497735 2 9.33682342433556 -3.94511920634005
|
|
5.11899228059897
|
|
0.52558004917348 2 5.77050916853651 -3.17707685071399
|
|
3.75325345643645
|
|
0.38801205499925 2 -6.13324160035664 0.92523278651548
|
|
-1.05168692814539
|
|
|
|
At GTH-PBE-q25 GTH-GGA-q25
|
|
4 11 10 0
|
|
0.44628607217018 2 7.28381677257663 0.23054502576920
|
|
3
|
|
0.27885912219428 3 -5.88154595183123 26.10502820210140 -15.17621756920536
|
|
-58.39108854365154 39.18481106857567
|
|
-31.49516412849314
|
|
0.36895218892197 3 -5.88798166402627 4.73149193196076 2.92707126183301
|
|
-0.69886547788470 -6.92677690607329
|
|
4.80037466496986
|
|
0.35582491410128 2 -8.77335019113566 9.49191220231676
|
|
-10.87678952415820
|
|
|
|
Rn GTH-PBE-q8 GTH-GGA-q8
|
|
2 6 0 0
|
|
0.56976147373000 1 16.19009439432345
|
|
3
|
|
0.63514392700915 3 -0.58189191375165 0.80312813544374 0.29738582062557
|
|
-0.55309026994603 -0.76784718792168
|
|
0.60945600102367
|
|
0.64730208494156 2 0.15828567264304 0.30517346268024
|
|
-0.36280933601011
|
|
0.80549395111977 1 0.51078708742816
|
|
|
|
Rn GTH-PBE-q18 GTH-GGA-q18
|
|
2 6 10 0
|
|
0.50577369723434 3 13.13085737454647 0.17307162418017 -0.22242325100291
|
|
3
|
|
0.46680641972495 2 9.39584597068366 -3.94512009169294
|
|
5.00271462153630
|
|
0.52555845832778 2 5.76700286138708 -3.17707721200812
|
|
3.69095778067359
|
|
0.38770671830034 2 -6.04155087007128 0.92523282986732
|
|
-1.05674609415632
|
|
|
|
Rn GTH-PBE-q26 GTH-GGA-q26
|
|
4 12 10 0
|
|
0.43317072330926 2 7.25230000473133 0.21355525146461
|
|
3
|
|
0.27436800272130 3 -5.83829569280137 26.10503886915613 -15.17622132681492
|
|
-58.40264870561197 39.18481759031067
|
|
-31.54840710226699
|
|
0.36959963812269 3 -5.78957532659083 4.73149309369972 2.92707099836466
|
|
-0.71438751753869 -6.92677763758236
|
|
4.68221475360108
|
|
0.36677947247538 2 -8.78439030234630 9.49191231376359
|
|
-10.98665293099919
|
|
|
|
|
|
|
|
################################################################################
|
|
#
|
|
# GTH Pseudopotentials optimized for SCAN
|
|
#
|
|
# &METHOD
|
|
# METHOD_TYPE KOHN-SHAM
|
|
# RELATIVISTIC DKH(3)
|
|
# &XC
|
|
# &XC_FUNCTIONAL
|
|
# &LIBXC
|
|
# FUNCTIONAL MGGA_X_SCAN
|
|
# &END LIBXC
|
|
# &LIBXC
|
|
# FUNCTIONAL MGGA_C_SCAN
|
|
# &END LIBXC
|
|
# &END XC_FUNCTIONAL
|
|
# &END XC
|
|
# &END METHOD
|
|
#
|
|
# &POTENTIAL
|
|
# CONFINEMENT_TYPE BARRIER
|
|
# CONFINEMENT 200. 4.0 12.0
|
|
# &END POTENTIAL
|
|
#
|
|
# &POWELL
|
|
# WEIGHT_PSIR0 0.0
|
|
# TARGET_POT_SEMICORE [eV] 0.003000
|
|
# TARGET_POT_VALENCE [eV] 0.000300
|
|
# TARGET_POT_VIRTUAL [eV] 0.003000
|
|
# &END
|
|
#
|
|
# Pseudopotential form
|
|
#
|
|
# Atom Zcore Zval NC NPS NPP NPD NPF
|
|
# 1 H 0 1 2 0 0 0 0
|
|
# 2 He 0 2 2 0 0 0 0
|
|
# 3 Li 2 1 2 1 1 0 0
|
|
# 0 3 4 0 0 0 0
|
|
# 4 Be 2 2 2 1 1 0 0
|
|
# 0 4 4 0 0 0 0
|
|
# 5 B 2 3 2 1 0 0 0
|
|
# 6 C 2 4 2 1 0 0 0
|
|
# 7 N 2 5 2 1 0 0 0
|
|
# 8 O 2 6 2 1 0 0 0
|
|
# 9 F 2 7 2 1 0 0 0
|
|
# 10 Ne 2 8 3 2 1 0 0
|
|
# 11 Na 10 1 1 2 1 0 0
|
|
# 2 9 3 1 1 0 0
|
|
# 12 Mg 10 2 1 2 1 0 0
|
|
# 2 10 3 1 1 0 0
|
|
# 13 Al 10 3 1 2 1 0 0
|
|
# 14 Si 10 4 1 2 1 0 0
|
|
# 15 P 10 5 1 2 1 0 0
|
|
# 16 S 10 6 1 2 1 0 0
|
|
# 17 Cl 10 7 1 2 1 0 0
|
|
# 18 Ar 10 8 1 2 1 0 0
|
|
# 19 K 18 1 1 3 2 1 0
|
|
# 10 9 3 2 2 0 0
|
|
# 20 Ca 18 2 1 3 2 1 0
|
|
# 10 10 2 2 2 1 0
|
|
# 21 Sc 18 3 1 3 2 1 0
|
|
# 10 11 2 2 2 1 0
|
|
# 22 Ti 18 4 0 3 2 1 0
|
|
# 10 12 2 2 2 1 0
|
|
# 23 V 18 5 0 3 2 1 0
|
|
# 10 13 2 2 2 1 0
|
|
# 24 Cr 18 6 0 3 2 1 0
|
|
# 10 14 2 2 2 1 0
|
|
# 25 Mn 18 7 0 3 2 1 0
|
|
# 10 15 2 2 2 1 0
|
|
# 26 Fe 18 8 1 3 2 1 0
|
|
# 10 16 2 2 2 1 0
|
|
# 27 Co 18 9 1 3 2 1 0
|
|
# 10 17 2 2 2 1 0
|
|
# 28 Ni 18 10 1 3 2 1 0
|
|
# 10 18 2 2 2 1 0
|
|
# 29 Cu 28 1 1 3 2 1 0
|
|
# 18 11 0 3 2 1 0
|
|
# 10 19 2 2 2 1 0
|
|
# 30 Zn 28 2 1 3 2 1 0
|
|
# 18 12 0 3 2 1 0
|
|
# 10 20 2 2 2 1 0
|
|
# 31 Ga 28 3 0 3 2 1 0
|
|
# 18 13 2 3 2 1 0
|
|
# 10 21 3 2 2 1 0
|
|
# 32 Ge 28 4 0 3 2 1 0
|
|
# 18 14 0 3 2 1 0
|
|
# 10 22 2 2 2 1 0
|
|
# 33 As 28 5 0 3 2 1 0
|
|
# 18 15 0 3 2 1 0
|
|
# 10 23 2 2 2 1 0
|
|
# 34 Se 28 6 2 3 2 1 0
|
|
# 18 16 0 3 2 1 0
|
|
# 10 24 2 2 2 1 0
|
|
# 35 Br 28 7 1 3 2 1 0
|
|
# 18 17 0 3 2 1 0
|
|
# 10 25 2 2 2 1 0
|
|
# 36 Kr 28 8 0 3 2 1 0
|
|
# 18 18 1 3 2 1 0
|
|
# 10 26 2 2 2 1 0
|
|
# 37 Rb 36 1 2 3 2 1 0
|
|
# 28 9 2 2 2 1 0
|
|
# 38 Sr 36 2 2 3 2 1 0
|
|
# 28 10 2 2 2 1 0
|
|
# 39 Y 36 3 2 3 2 2 0
|
|
# 28 11 3 2 2 2 0
|
|
# 40 Zr 36 4 2 3 2 2 0
|
|
# 28 12 3 2 2 2 0
|
|
# 41 Nb 36 5 2 2 2 2 0
|
|
# 28 13 2 2 2 2 0
|
|
# 42 Mo 36 6 2 2 2 2 0
|
|
# 28 14 2 2 2 2 0
|
|
# 43 Tc 36 7 2 2 2 2 0
|
|
# 28 15 2 2 2 2 0
|
|
# 44 Ru 36 8 1 2 2 2 0
|
|
# 28 16 2 2 2 2 0
|
|
# 45 Rh 36 9 1 2 2 2 0
|
|
# 28 17 2 2 2 2 0
|
|
# 46 Pd 36 10 1 2 2 2 0
|
|
# 28 18 2 2 2 2 0
|
|
# 47 Ag 46 1 1 3 2 1 0
|
|
# 36 11 1 3 2 2 0
|
|
# 28 19 3 2 2 2 0
|
|
# 48 Cd 46 2 1 3 2 1 0
|
|
# 36 12 1 3 2 2 0
|
|
# 28 20 3 2 2 2 0
|
|
# 49 In 46 3 1 3 2 1 0
|
|
# 36 13 1 3 2 2 0
|
|
# 28 21 3 2 2 2 0
|
|
# 50 Sn 46 4 1 3 2 1 0
|
|
# 36 14 1 3 2 2 0
|
|
# 28 22 3 2 2 2 0
|
|
# 51 Sb 46 5 1 3 2 1 0
|
|
# 36 15 1 3 2 2 0
|
|
# 28 23 3 2 2 2 0
|
|
# 52 Te 46 6 1 3 2 1 0
|
|
# 36 16 1 3 2 2 0
|
|
# 28 24 3 2 2 2 0
|
|
# 53 I 46 7 1 3 2 1 0
|
|
# 36 17 1 3 2 2 0
|
|
# 28 25 3 2 2 2 0
|
|
# 54 Xe 46 8 1 3 2 1 0
|
|
# 36 18 1 3 2 2 0
|
|
# 28 26 3 2 2 2 0
|
|
# 55 Cs 54 1 0 3 2 1 0
|
|
# 46 9 2 2 2 1 1
|
|
# 56 Ba 54 2 1 3 2 1 0
|
|
# 46 10 3 2 2 1 1
|
|
# 57 La 54 3
|
|
# 46 11 3 2 3 1 1
|
|
# 28 29
|
|
# 58 Ce 54 4
|
|
# 46 12 2 2 2 1 1
|
|
# 28 30 2 2 3 1 1
|
|
# 59 Pr 54 5
|
|
# 46 13 2 2 2 1 1
|
|
# 28 31
|
|
# 60 Nd 54 6
|
|
# 46 14 2 2 2 1 1
|
|
# 28 32
|
|
# 61 Pm 54 7
|
|
# 46 15 2 2 2 1 1
|
|
# 28 33
|
|
# 62 Sm 54 8
|
|
# 46 16 2 2 2 1 1
|
|
# 28 34
|
|
# 63 Eu 54 9
|
|
# 46 17 2 2 2 1 1
|
|
# 28 35
|
|
# 64 Gd 54 10
|
|
# 46 18 2 2 2 1 1
|
|
# 28 36
|
|
# 65 Tb 54 11
|
|
# 46 19 2 2 2 1 1
|
|
# 28 37
|
|
# 66 Dy 54 12
|
|
# 46 20 2 2 2 1 1
|
|
# 28 38
|
|
# 67 Ho 54 13
|
|
# 46 21 2 2 2 1 1
|
|
# 28 39
|
|
# 68 Er 54 14
|
|
# 46 22 2 2 2 1 1
|
|
# 28 40
|
|
# 69 Tm 54 15
|
|
# 46 23 2 2 2 1 1
|
|
# 28 41
|
|
# 70 Yb 54 16
|
|
# 46 24 2 2 2 1 1
|
|
# 28 42
|
|
# 71 Lu 54 17
|
|
# 46 25 2 2 2 1 1
|
|
# 28 43
|
|
# 72 Hf 68 4
|
|
# 60 12 2 3 2 2 0
|
|
# 73 Ta 68 5 1 2 2 2 0
|
|
# 60 13 2 3 2 2 0
|
|
# 74 W 68 6 1 2 2 2 0
|
|
# 60 14 2 3 2 2 0
|
|
# 75 Re 68 7 1 2 2 2 0
|
|
# 60 15 2 3 2 2 0
|
|
# 76 Os 68 8 1 2 2 2 0
|
|
# 60 16 2 3 2 2 0
|
|
# 77 Ir 68 9 1 2 2 2 0
|
|
# 60 17 2 3 2 2 0
|
|
# 78 Pt 68 10 1 2 2 2 0
|
|
# 60 18 2 3 2 2 0
|
|
# 79 Au 78 1 2 3 3 0 0
|
|
# 68 11 1 2 2 2 0
|
|
# 60 19 2 3 3 2 0
|
|
# 80 Hg 78 2 1 3 2 1 0
|
|
# 68 12 1 2 2 2 0
|
|
# 60 20 2 3 3 2 0
|
|
# 81 Tl 78 3 1 3 2 1 0
|
|
# 68 13 1 2 2 2 0
|
|
# 60 21 2 3 3 2 0
|
|
# 82 Pb 78 4 1 3 2 1 0
|
|
# 68 14 2 2 2 2 0
|
|
# 60 22 2 3 3 2 0
|
|
# 83 Bi 78 5 1 3 2 1 0
|
|
# 68 15 3 2 2 2 0
|
|
# 60 23 2 3 3 2 0
|
|
# 84 Po 78 6 2 3 2 1 0
|
|
# 68 16 3 2 2 2 0
|
|
# 60 24 2 3 3 2 0
|
|
# 85 At 78 7 1 3 2 1 0
|
|
# 68 17 3 2 2 2 0
|
|
# 60 25 2 3 3 2 0
|
|
# 86 Rn 78 8 1 3 2 1 0
|
|
# 68 18 3 2 2 2 0
|
|
# 60 26 2 3 3 2 0
|
|
#
|
|
#
|
|
# Current maximal deviations [eV]
|
|
#
|
|
# Atom Q SC VA U1
|
|
# 1 H 1 == -0.000241 -0.000069 *****
|
|
# 0.000810
|
|
# 2 He 2 == 0.000155 0.001342 *****
|
|
# 0.002974
|
|
# 3 Li 1 == 0.000318 -0.016114 *****
|
|
# -0.002940
|
|
# 0.000202
|
|
# 3 Li 3 -0.002979 0.000298 0.000270 *****
|
|
# 0.000220
|
|
# -0.000144
|
|
# 4 Be 2 == -0.000300 -0.003018 *****
|
|
# -0.003005
|
|
# 0.000292
|
|
# 4 Be 4 -0.003002 -0.000301 -0.000394 *****
|
|
# 0.003065
|
|
# -0.000605
|
|
# 5 B 3 == -0.000295 -0.002575 *****
|
|
# -0.000297 0.000654
|
|
# 0.000111
|
|
# 6 C 4 == -0.000300 -0.001114 *****
|
|
# -0.000301 0.000814
|
|
# -0.000378
|
|
# 7 N 5 == -0.000301 -0.001321 *****
|
|
# -0.000301 0.000538
|
|
# -0.000248
|
|
# 8 O 6 == -0.000026 -0.001077 *****
|
|
# -0.000054 0.001208
|
|
# -0.001017
|
|
# 9 F 7 == -0.000299 -0.001375 *****
|
|
# -0.000300 0.001501
|
|
# -0.000969
|
|
# 10 Ne 8 == 0.000303 -0.001133 *****
|
|
# 0.000329 0.000955
|
|
# -0.000086
|
|
# 11 Na 1 == -0.000221 -0.022713 ****
|
|
# -0.002954
|
|
# -0.018215
|
|
# 11 Na 9 -0.003029 0.000304 0.000178 ****
|
|
# 0.002549 -0.000713
|
|
# -0.000079
|
|
# 12 Mg 2 == 0.000408 -0.049345 ****
|
|
# 0.002879
|
|
# 0.030718
|
|
# 12 Mg 10 -0.003003 0.000300 -0.000024 ****
|
|
# -0.003002 -0.001597
|
|
# 0.000043
|
|
# 13 Al 3 == 0.000358 -0.017587 **
|
|
# 0.000369 -0.011427
|
|
# 0.019441
|
|
# 14 Si 4 == 0.000306 -0.010526 **
|
|
# 0.000308 -0.005199
|
|
# 0.016320
|
|
# 15 P 5 == 0.000311 -0.007744 **
|
|
# 0.000322 -0.002519
|
|
# 0.012730
|
|
# 16 S 6 == 0.000305 -0.009646 ****
|
|
# 0.000314 -0.003181
|
|
# 0.013003
|
|
# 17 Cl 7 == 0.000301 -0.008488 ****
|
|
# 0.000309 -0.002553
|
|
# 0.010272
|
|
# 18 Ar 8 == 0.000299 -0.008582 ****
|
|
# -0.000148 -0.001779
|
|
# 0.004051
|
|
# 19 K 1 NA
|
|
# 19 K 9 -0.004648 0.000560 -0.003813 ****
|
|
# 0.005287 -0.003141
|
|
# 0.028504
|
|
# 20 Ca 2 NA
|
|
# 20 Ca 10 -0.003083 -0.000113 -0.005997 *
|
|
# 0.003119 -0.008172
|
|
# -0.002431
|
|
# 21 Sc 3 == 0.000114 0.016012 *
|
|
# -0.000328 0.003415
|
|
# 0.031334
|
|
# 21 Sc 11 0.005769 -0.000566 -0.008412 *
|
|
# 0.002605 -0.000335 0.007097
|
|
# 0.005561
|
|
# 22 Ti 4 == 0.000274 0.022676 *
|
|
# -0.000313 -0.002730
|
|
# 0.031473
|
|
# 22 Ti 12 0.008213 -0.000808 -0.007436 *
|
|
# -0.005302 -0.000386 0.029572
|
|
# 0.006657
|
|
# 23 V 5 == 0.000597 0.015835 *
|
|
# 0.000422 0.002322
|
|
# 0.042024
|
|
# 23 V 13 0.006049 -0.000638 -0.013587 *
|
|
# -0.003917 -0.000366 0.042534
|
|
# 0.004762
|
|
# 24 Cr 6 == -0.000438 -0.017935 *
|
|
# -0.000304 0.003201
|
|
# 0.038235
|
|
# 24 Cr 14 -0.006598 0.001188 -0.046282 *
|
|
# -0.003454 -0.000369 0.087511
|
|
# -0.020527
|
|
# 25 Mn 7 == 0.000452 0.035471 *
|
|
# 0.000346 0.009192
|
|
# 0.015728
|
|
# 25 Mn 15 -0.005327 0.000904 -0.022427 *
|
|
# 0.003634 0.000352 0.047586
|
|
# -0.003925
|
|
# 26 Fe 8 == 0.000207 0.039742 *
|
|
# 0.000574 -0.002104
|
|
# 0.046699
|
|
# 26 Fe 16 -0.004607 0.000584 -0.000671 *
|
|
# 0.003548 0.000367 0.001567
|
|
# 0.011377
|
|
# 27 Co 9 == 0.000098 0.014425 *
|
|
# 0.000312 -0.002426
|
|
# -0.014333
|
|
# 27 Co 17 0.005207 -0.000540 -0.003541 *
|
|
# -0.004239 -0.000312 0.014069
|
|
# 0.012896
|
|
# 28 Ni 10 == -0.000349 -0.011016 *
|
|
# -0.000328 -0.002870
|
|
# -0.015897
|
|
# 28 Ni 18 0.007761 -0.000855 0.004541 *
|
|
# -0.003398 -0.000380 -0.007426
|
|
# 0.023644
|
|
# 29 Cu 1 NA
|
|
# 29 Cu 11 == -0.000351 -0.011705 *
|
|
# 0.000322 0.002812
|
|
# 0.037166
|
|
# 29 Cu 19 -0.006719 0.000842 -0.002447 *
|
|
# 0.004300 0.000437 -0.007676
|
|
# 0.013464
|
|
# 30 Zn 2 NA
|
|
# 30 Zn 12 == -0.000306 -0.002338 *
|
|
# 0.000318 -0.000501
|
|
# 0.035393
|
|
# 30 Zn 20 -0.003582 0.000537 0.005855 *
|
|
# 0.003053 0.000362 0.032965
|
|
# 0.007520
|
|
# 31 Ga 3 == -0.000295 0.156218 *
|
|
# 0.000537 0.005298
|
|
# 0.003120
|
|
# 31 Ga 13 -0.003571 -0.000266 0.003175 *
|
|
# 0.000064 -0.006868
|
|
# 0.020543
|
|
# 31 Ga 21 0.003937 -0.000429 -0.013320 *
|
|
# 0.003188 -0.000627 0.002913
|
|
# -0.002508
|
|
# 32 Ge 4 == -0.000216 0.037599 *
|
|
# 0.000369 -0.005467
|
|
# 0.003007
|
|
# 32 Ge 14 0.005008 0.000384 -0.018815 *
|
|
# 0.000705 -0.023455
|
|
# 0.050315
|
|
# 32 Ge 22 0.004093 -0.000431 -0.017758 *
|
|
# 0.002960 -0.000803 -0.000792
|
|
# 0.009588
|
|
# 33 As 5 == 0.000331 -0.000776 *
|
|
# 0.000407 -0.007792
|
|
# 0.008392
|
|
# 33 As 15 -0.002445 -0.000257 -0.011316 *
|
|
# -0.000062 -0.027110
|
|
# 0.086083
|
|
# 33 As 23 -0.003167 0.000320 -0.025861 *
|
|
# 0.003038 0.000098 -0.002079
|
|
# 0.027903
|
|
# 34 Se 6 == 0.000313 -0.011551 *
|
|
# 0.000329 -0.004627
|
|
# 0.004309
|
|
# 34 Se 16 0.000462 -0.000268 -0.031954 *
|
|
# -0.000344 -0.052724
|
|
# 0.166169
|
|
# 34 Se 24 -0.002956 0.000298 -0.036524 *
|
|
# 0.003206 0.000558 -0.002789
|
|
# 0.050988
|
|
# 35 Br 7 == 0.000302 -0.020502 *
|
|
# 0.000268 -0.003309
|
|
# 0.002915
|
|
# 35 Br 17 0.002146 0.000357 -0.041204 *
|
|
# 0.000501 -0.056611
|
|
# 0.176210
|
|
# 35 Br 25 0.004100 -0.000455 0.082945 *
|
|
# 0.004566 -0.001528 -0.004611
|
|
# 0.061016
|
|
# 36 Kr 8 == 0.000301 -0.024566 *
|
|
# -0.000141 -0.002972
|
|
# 0.002080
|
|
# 36 Kr 18 0.002643 0.000351 -0.085534 *
|
|
# 0.000381 -0.048308
|
|
# 0.148464
|
|
# 36 Kr 26 0.003255 -0.000267 -0.033439 *
|
|
# 0.003083 0.000011 -0.021940
|
|
# 0.095599
|
|
# 37 Rb 1 NA
|
|
# 37 Rb 9 -0.002796 0.000310 0.000350
|
|
# 0.003959 -0.000148
|
|
# 0.000839
|
|
# 38 Sr 2 NA
|
|
# 38 Sr 10 0.003500 -0.000332 -0.002214
|
|
# -0.003058 0.004421
|
|
# -0.002942
|
|
# 39 Y 3 == 0.000422 -0.022169
|
|
# -0.000278 -0.005974
|
|
# 0.054954
|
|
# 39 Y 11 0.007415 -0.000794 -0.008942
|
|
# -0.006462 -0.000434 -0.005290
|
|
# 0.011300
|
|
# 40 Zr 4 == -0.000329 0.031535
|
|
# 0.000313 -0.002989
|
|
# 0.071481
|
|
# 40 Zr 12 -0.007973 0.000900 -0.039266
|
|
# 0.006085 0.000399 0.003422
|
|
# -0.021230
|
|
# 41 Nb 5 == -0.000357 0.056023
|
|
# -0.000017 -0.002569
|
|
# 0.020178
|
|
# 41 Nb 13 -0.004544 0.000756 -0.043174
|
|
# -0.002452 0.000338 0.030977
|
|
# -0.022731
|
|
# 42 Mo 6 == -0.000425 0.059340
|
|
# -0.000387 -0.003010
|
|
# 0.012781
|
|
# 42 Mo 14 0.003656 -0.000354 0.004166
|
|
# -0.004030 -0.000331 0.016407
|
|
# 0.008081
|
|
# 43 Tc 7 == 0.000433 0.024374
|
|
# -0.000264 -0.003010
|
|
# 0.072724
|
|
# 43 Tc 15 0.003242 -0.000187 0.010211
|
|
# -0.003574 -0.000307 0.020341
|
|
# 0.019845
|
|
# 44 Ru 8 == -0.000324 -0.007022
|
|
# -0.000319 -0.002561
|
|
# 0.012558
|
|
# 44 Ru 16 0.001814 -0.000465 0.004923
|
|
# -0.004663 -0.000601 -0.072316
|
|
# -0.015383
|
|
# 45 Rh 9 == -0.000321 -0.004336
|
|
# -0.000321 -0.002886
|
|
# 0.000149
|
|
# 45 Rh 17 0.004962 -0.000103 0.071448
|
|
# -0.005170 -0.000428 0.041037
|
|
# 0.057471
|
|
# 46 Pd 10 == -0.000304 -0.009900
|
|
# -0.000305 -0.002318
|
|
# -0.000906
|
|
# 46 Pd 18 0.002195 0.001148 0.125069
|
|
# -0.005007 -0.000761 0.019401
|
|
# 0.110119
|
|
# 47 Ag 1 NA
|
|
# 47 Ag 11 == -0.000125 -0.009478
|
|
# -0.000307 -0.002788
|
|
# 0.000009
|
|
# 47 Ag 19 -0.009958 0.001867 -0.039157
|
|
# -0.004758 -0.000668 0.031908
|
|
# -0.068099
|
|
# 48 Cd 2 NA
|
|
# 48 Cd 12 == 0.000670 -0.070092
|
|
# -0.000455 0.003008
|
|
# -0.022520
|
|
# 48 Cd 20 -0.007745 0.001949 -0.173480
|
|
# -0.004920 -0.000987 -0.075297
|
|
# -0.140819
|
|
# 49 In 3 == 0.000338 0.082104
|
|
# 0.000491 -0.008280
|
|
# 0.003091
|
|
# 49 In 13 -0.008880 -0.000403 -0.010167
|
|
# -0.000495 -0.006189
|
|
# 0.016673
|
|
# 49 In 21 0.003537 -0.000353 0.026605
|
|
# -0.001659 -0.000350 0.008795
|
|
# -0.006234 0.042387
|
|
# 50 Sn 4 == -0.000312 0.187722
|
|
# 0.000693 0.036878
|
|
# 0.042425
|
|
# 50 Sn 14 -0.006298 -0.000357 -0.026650
|
|
# -0.000549 -0.035711
|
|
# 0.090804
|
|
# 50 Sn 22 0.005012 -0.000427 -0.006551
|
|
# 0.003032 -0.000501 -0.002403
|
|
# -0.007309 0.051995
|
|
# 51 Sb 5 == -0.000299 0.033998
|
|
# 0.000359 -0.000106
|
|
# 0.006904
|
|
# 51 Sb 15 -0.006019 -0.000369 -0.078455
|
|
# -0.000559 -0.068400
|
|
# 0.164250
|
|
# 51 Sb 23 -0.003231 0.000343 -0.038007
|
|
# -0.003266 0.000479 -0.011682
|
|
# 0.003814 0.076331
|
|
# 52 Te 6 == 0.000312 -0.002244
|
|
# 0.000353 -0.002386
|
|
# 0.007162
|
|
# 52 Te 16 0.000715 -0.000131 -0.094725
|
|
# -0.000566 -0.080940
|
|
# 0.266262
|
|
# 52 Te 24 0.003528 -0.000347 -0.033544
|
|
# 0.005631 -0.000836 -0.012115
|
|
# -0.005068 0.133585
|
|
# 53 I 7 == 0.000297 -0.016389
|
|
# 0.000299 -0.004402
|
|
# 0.002933
|
|
# 53 I 17 -0.001948 -0.000229 -0.131514
|
|
# -0.000254 -0.079284
|
|
# 0.338706
|
|
# 53 I 25 -0.004434 0.000345 -0.040957
|
|
# 0.004225 -0.000226 -0.016092
|
|
# 0.002285 0.180231
|
|
# 54 Xe 8 == 0.000305 -0.028986
|
|
# 0.000246 -0.006293
|
|
# 0.003349
|
|
# 54 Xe 18 0.002796 -0.000264 -0.176826
|
|
# -0.000565 -0.088421
|
|
# 0.413886
|
|
# 54 Xe 26 0.003822 -0.000306 -0.053118
|
|
# 0.004134 -0.000653 -0.014782
|
|
# -0.004088 0.223750
|
|
# 55 Cs 1 NA
|
|
# 55 Cs 9 0.007766 -0.000785 -0.004270
|
|
# -0.007182 0.004358
|
|
# -0.002968
|
|
# 56 Ba 2 NA
|
|
# 56 Ba 10 -0.003126 0.000335 -0.004356
|
|
# -0.000882 0.008781
|
|
# 0.000580
|
|
# 57 La 3 NA
|
|
# 57 La 11 -0.004289 -0.000216 -0.011378
|
|
# 0.005248 -0.000330 -0.036425
|
|
# 0.000113
|
|
# -0.002045
|
|
# 57 La 29 NA
|
|
# 58 Ce 4 NA
|
|
# 58 Ce 12 -0.000363 -0.000431 -0.010483
|
|
# -0.003843 -0.000345 -0.031742
|
|
# -0.007052
|
|
# 0.017462
|
|
# 58 Ce 30 -0.002957 -0.004674 -0.008319
|
|
# 0.055344 -0.001552 0.007883
|
|
# -0.003852 0.000359 0.006807
|
|
# 0.003950 0.027425
|
|
# 0.016185
|
|
# 59 Pr 5 NA
|
|
# 59 Pr 13 -0.004973 0.001134 0.005210
|
|
# 0.008801 0.000403 0.033944
|
|
# 0.005398
|
|
# 0.013001
|
|
# 59 Pr 31 NA
|
|
# 60 Nd 6 NA
|
|
# 60 Nd 14 -0.003200 0.000445 0.000092
|
|
# 0.003814 0.000312 0.008276
|
|
# 0.007208
|
|
# 0.009062
|
|
# 60 Nd 32 NA
|
|
# 61 Pm 7 NA
|
|
# 61 Pm 15 -0.003357 0.000462 0.003203
|
|
# 0.004412 0.000325 0.002101
|
|
# 0.002998
|
|
# 0.009481
|
|
# 61 Pm 33 NA
|
|
# 62 Sm 8 NA
|
|
# 62 Sm 16 -0.003100 0.000402 0.002490
|
|
# 0.004167 0.000309 0.008569
|
|
# -0.004704
|
|
# 0.002967
|
|
# 62 Sm 34 NA
|
|
# 63 Eu 9 NA
|
|
# 63 Eu 17 -0.003341 0.000527 0.004234
|
|
# 0.005659 0.000316 0.016960
|
|
# 0.005081
|
|
# 0.006236
|
|
# 63 Eu 35 NA
|
|
# 64 Gd 10 NA
|
|
# 64 Gd 18 -0.003402 0.000402 -0.001461
|
|
# 0.003855 0.000338 0.010252
|
|
# 0.000300 -0.002222
|
|
# 0.004960
|
|
# 64 Gd 36 NA
|
|
# 65 Tb 11 NA
|
|
# 65 Tb 19 0.003309 -0.000473 -0.002498
|
|
# -0.004273 -0.000312 -0.020465
|
|
# -0.000750
|
|
# -0.003172
|
|
# 65 Tb 37 NA
|
|
# 66 Dy 12 NA
|
|
# 66 Dy 20 0.003377 -0.000439 -0.002277
|
|
# -0.003785 -0.000309 -0.024839
|
|
# -0.002421
|
|
# 0.004763
|
|
# 66 Dy 38 NA
|
|
# 67 Ho 13 NA
|
|
# 67 Ho 21 0.003180 -0.000412 -0.002367
|
|
# -0.003746 -0.000307 -0.014571
|
|
# -0.003181
|
|
# 0.003149
|
|
# 67 Ho 39 NA
|
|
# 68 Er 14 NA
|
|
# 68 Er 22 0.003081 -0.000380 -0.000571
|
|
# -0.003850 -0.000297 -0.010912
|
|
# -0.003185
|
|
# 0.004940
|
|
# 68 Er 40 NA
|
|
# 69 Tm 15 NA
|
|
# 69 Tm 23 0.003162 -0.000488 -0.004273
|
|
# -0.003413 -0.000309 -0.035576
|
|
# 0.002982
|
|
# 0.004359
|
|
# 69 Tm 41 NA
|
|
# 70 Yb 16 NA
|
|
# 70 Yb 24 0.003035 -0.000454 -0.016796
|
|
# -0.003958 0.000300 -0.008765
|
|
# -0.004583
|
|
# -0.019249
|
|
# 70 Yb 42 NA
|
|
# 71 Lu 17 NA
|
|
# 71 Lu 25 -0.003213 0.000609 0.021686
|
|
# 0.007048 0.000523 -0.008370
|
|
# 0.000305 0.013789
|
|
# 0.017491
|
|
# 71 Lu 43 NA
|
|
# 72 Hf 4 NA
|
|
# 72 Hf 12 -0.004084 0.000798 -0.012292
|
|
# 0.005553 0.000623 0.051417
|
|
# -0.007574
|
|
# 0.007676
|
|
# 73 Ta 5 == 0.000364 -0.050107
|
|
# -0.000321 0.009054
|
|
# -0.033515
|
|
# -0.038775
|
|
# 73 Ta 13 -0.003767 0.000505 -0.010519
|
|
# 0.003225 0.000452 0.053245
|
|
# -0.005796
|
|
# -0.006709
|
|
# 74 W 6 == 0.000609 -0.087726
|
|
# 0.000356 -0.046208
|
|
# -0.025752
|
|
# -0.009194
|
|
# 74 W 14 -0.003012 0.000470 -0.007199
|
|
# 0.003396 0.000438 0.038079
|
|
# -0.004130
|
|
# -0.003505
|
|
# 75 Re 7 == 0.000410 -0.047803
|
|
# -0.000042 0.003322
|
|
# -0.021132
|
|
# -0.009663
|
|
# 75 Re 15 -0.003140 0.000437 -0.001334
|
|
# 0.003133 0.000370 0.033716
|
|
# -0.002256
|
|
# -0.000444
|
|
# 76 Os 8 == 0.000460 -0.020951
|
|
# 0.000365 -0.002028
|
|
# -0.000139
|
|
# 0.016363
|
|
# 76 Os 16 -0.003261 0.000431 0.001362
|
|
# 0.003077 0.000408 0.037686
|
|
# -0.001709
|
|
# -0.000077
|
|
# 77 Ir 9 == 0.000318 -0.015433
|
|
# 0.000308 0.000615
|
|
# -0.000128
|
|
# 0.001964
|
|
# 77 Ir 17 -0.003106 0.000381 0.002366
|
|
# 0.002711 0.000370 0.022085
|
|
# -0.001495
|
|
# -0.000170
|
|
# 78 Pt 10 == -0.000490 0.011829
|
|
# -0.000556 -0.118239
|
|
# 0.005546
|
|
# -0.004873
|
|
# 78 Pt 18 -0.003498 0.000498 0.000863
|
|
# 0.003192 0.000447 0.072276
|
|
# 0.000860
|
|
# 0.000215
|
|
# 79 Au 1 NA
|
|
# 79 Au 11 == -0.000374 0.010219
|
|
# -0.000406 -0.063257
|
|
# 0.004619
|
|
# -0.002318
|
|
# 79 Au 19 -0.003951 0.000457 -0.001568
|
|
# 0.003230 0.000395 0.012799
|
|
# -0.001085
|
|
# -0.002592
|
|
# 80 Hg 2 NA
|
|
# 80 Hg 12 == -0.000345 -0.014821
|
|
# -0.000339 0.001424
|
|
# -0.003037
|
|
# -0.011868
|
|
# 80 Hg 20 -0.000262 0.000125 -0.019143
|
|
# -0.002690 -0.000336 -0.083504
|
|
# -0.026101
|
|
# -0.030443
|
|
# 81 Tl 3 == -0.000315 -0.003556
|
|
# -0.000336 0.061656
|
|
# 0.010693
|
|
# 0.048110
|
|
# 81 Tl 13 -0.003646 -0.000317 -0.014468
|
|
# -0.000327 -0.004019
|
|
# 0.005234
|
|
# 0.001944
|
|
# 81 Tl 21 -0.003461 0.000348 -0.003208
|
|
# -0.003051 0.000357 0.000393
|
|
# 0.005982 0.003536
|
|
# -0.007637
|
|
# 82 Pb 4 == -0.000277 0.020351
|
|
# 0.000371 -0.002078
|
|
# 0.020046
|
|
# 0.015009
|
|
# 82 Pb 14 -0.003710 -0.000287 -0.031298
|
|
# -0.000379 -0.005714
|
|
# 0.006065
|
|
# 0.005688
|
|
# 82 Pb 22 -0.003182 0.000321 0.018857
|
|
# -0.003027 0.000415 -0.000182
|
|
# 0.003864 0.040354
|
|
# 0.006206
|
|
# 83 Bi 5 == -0.000320 0.242415
|
|
# 0.000741 0.052795
|
|
# 0.011034
|
|
# 0.071453
|
|
# 83 Bi 15 -0.003630 -0.000267 -0.019706
|
|
# -0.000381 -0.001563
|
|
# 0.024925
|
|
# 0.018600
|
|
# 83 Bi 23 -0.003518 0.000356 0.006108
|
|
# -0.003423 0.000706 -0.006851
|
|
# 0.004649 0.076339
|
|
# 0.021604
|
|
# 84 Po 6 == -0.000293 0.121757
|
|
# 0.000547 0.001528
|
|
# 0.003098
|
|
# 0.050426
|
|
# 84 Po 16 0.003332 0.000312 -0.015897
|
|
# 0.000408 -0.017570
|
|
# 0.055363
|
|
# 0.025117
|
|
# 84 Po 24 -0.003156 0.000359 -0.073700
|
|
# -0.001426 0.000436 -0.028889
|
|
# 0.003389 0.077869
|
|
# 0.015019
|
|
# 85 At 7 == 0.000392 0.047910
|
|
# 0.000462 0.001877
|
|
# -0.026466
|
|
# 0.041330
|
|
# 85 At 17 -0.000392 0.000227 -0.020783
|
|
# -0.000248 -0.022704
|
|
# 0.093121
|
|
# 0.030373
|
|
# 85 At 25 0.004252 -0.000310 -0.060846
|
|
# 0.002974 0.000365 -0.033640
|
|
# -0.003232 0.147706
|
|
# 0.032709
|
|
# 86 Rn 8 == -0.000130 0.016157
|
|
# 0.000355 -0.002437
|
|
# 0.009333
|
|
# 0.035505
|
|
# 86 Rn 18 0.004215 0.000091 0.005048
|
|
# 0.000667 -0.042580
|
|
# 0.188426
|
|
# 0.043042
|
|
# 86 Rn 26 0.004009 -0.000317 -0.068071
|
|
# -0.003203 0.000663 -0.062866
|
|
# 0.002702 0.259189
|
|
# 0.051927
|
|
#
|
|
########################################################################################
|
|
H GTH-SCAN-q1 GTH-MGGA-q1
|
|
1 0 0 0
|
|
0.20056928322660 2 -4.17724313510555 0.72381629178602
|
|
0
|
|
|
|
He GTH-SCAN-q2 GTH-MGGA-q2
|
|
2 0 0 0
|
|
0.20017350382674 2 -9.12390577580226 1.70320762669983
|
|
0
|
|
|
|
Li GTH-SCAN-q1 GTH-MGGA-q1
|
|
1 0 0 0
|
|
0.75541316517943 2 -1.78434791019166 0.28081020955661
|
|
2
|
|
0.67657009456191 1 1.78174412727145
|
|
1.10941125620125 1 -0.01501291675507
|
|
|
|
Li GTH-SCAN-q3 GTH-MGGA-q3
|
|
3 0 0 0
|
|
0.40100372328742 4 -14.07817603160402 9.63513634294690 -1.78470166666961 0.08515912392771
|
|
0
|
|
|
|
Be GTH-SCAN-q2 GTH-MGGA-q2
|
|
2 0 0 0
|
|
0.72774017832098 2 -1.99040787442579 0.27906714244527
|
|
2
|
|
0.51008573822204 1 3.07328597181280
|
|
0.78444573123275 1 -0.01313683749087
|
|
|
|
Be GTH-SCAN-q4 GTH-MGGA-q4
|
|
4 0 0 0
|
|
0.32524989359550 4 -24.07021624785406 17.27474529197872 -3.33651072453181 0.16581712182931
|
|
0
|
|
|
|
B GTH-SCAN-q3 GTH-MGGA-q3
|
|
2 1 0 0
|
|
0.41080523218985 2 -5.91679458826337 0.86608607806088
|
|
1
|
|
0.37321004713631 1 6.27806706752545
|
|
|
|
C GTH-SCAN-q4 GTH-MGGA-q4
|
|
2 2 0 0
|
|
0.33502673927296 2 -8.82261584946296 1.29911666155566
|
|
1
|
|
0.30379830500542 1 9.62576289910018
|
|
|
|
N GTH-SCAN-q5 GTH-MGGA-q5
|
|
2 3 0 0
|
|
0.28477014486140 2 -12.41843452828715 1.85074905967234
|
|
1
|
|
0.25627476032102 1 13.64509498339761
|
|
|
|
O GTH-SCAN-q6 GTH-MGGA-q6
|
|
2 4 0 0
|
|
0.24033250028114 2 -16.79498564058792 2.45245698380706
|
|
1
|
|
0.22149979669698 1 18.44156246860022
|
|
|
|
F GTH-SCAN-q7 GTH-MGGA-q7
|
|
2 5 0 0
|
|
0.21347161887329 2 -21.46822156949575 3.12591191175553
|
|
1
|
|
0.19566537494497 1 23.64858394694000
|
|
|
|
Ne GTH-SCAN-q8 GTH-MGGA-q8
|
|
2 6 0 0
|
|
0.19141996802117 2 -27.11222520809591 4.30357383911597
|
|
2
|
|
0.17689387887134 2 28.17624869427857 0.83365603654603
|
|
-1.07689596538269
|
|
0.19537114011569 1 -0.20130990571866
|
|
|
|
Na GTH-SCAN-q1 GTH-MGGA-q1
|
|
1 0 0 0
|
|
0.88048285935294 1 -1.16532343320595
|
|
2
|
|
0.67323334612295 2 1.88282252649498 -0.22542596259290
|
|
0.62529957573600
|
|
0.85340966274162 1 0.53911333578088
|
|
|
|
Na GTH-SCAN-q9 GTH-MGGA-q9
|
|
3 6 0 0
|
|
0.23360236597604 2 0.44644914176520 -0.16927317855329
|
|
2
|
|
0.13553488192552 1 34.49270817997893
|
|
0.13791196072879 1 -14.20115897493337
|
|
|
|
Mg GTH-SCAN-q2 GTH-MGGA-q2
|
|
2 0 0 0
|
|
0.61132392583606 1 -2.40545949696152
|
|
2
|
|
0.59542116814729 2 3.46747033819319 -0.80186357252956
|
|
1.01340295927101
|
|
0.70059485216785 1 0.82836073097679
|
|
|
|
Mg GTH-SCAN-q10 GTH-MGGA-q10
|
|
4 6 0 0
|
|
0.19372779333210 2 -20.56419187236079 3.01926823842326
|
|
2
|
|
0.14182340833530 1 41.04873469590139
|
|
0.10355204733289 1 -9.97987325563792
|
|
|
|
Al GTH-SCAN-q3 GTH-MGGA-q3
|
|
2 1 0 0
|
|
0.45007761891293 1 -7.50837523298848
|
|
2
|
|
0.48696905536680 2 6.95380728742645 -1.88883442449867
|
|
2.44496336648824
|
|
0.55785897345344 1 1.85053843275324
|
|
|
|
Si GTH-SCAN-q4 GTH-MGGA-q4
|
|
2 2 0 0
|
|
0.44144916884150 1 -6.12520711704447
|
|
2
|
|
0.43553254372095 2 8.95353337591270 -2.70627128244285
|
|
3.51070859382511
|
|
0.49540951084677 1 2.43136607001531
|
|
|
|
P GTH-SCAN-q5 GTH-MGGA-q5
|
|
2 3 0 0
|
|
0.43191824141721 1 -5.57496471403583
|
|
2
|
|
0.39583045957364 2 10.97430311191925 -3.47035859439566
|
|
4.52084425216640
|
|
0.44677792383602 1 3.05563425781939
|
|
|
|
S GTH-SCAN-q6 GTH-MGGA-q6
|
|
2 4 0 0
|
|
0.41222718242117 1 -5.96212740474943
|
|
2
|
|
0.36438064089501 2 13.13727807062324 -4.24182927515101
|
|
5.47288765019090
|
|
0.40723005597209 1 3.70793825371695
|
|
|
|
Cl GTH-SCAN-q7 GTH-MGGA-q7
|
|
2 5 0 0
|
|
0.40440557836601 1 -6.39475264481691
|
|
2
|
|
0.33924705103320 2 15.22693926564498 -4.93452088783511
|
|
6.36737430491932
|
|
0.37724510282192 1 4.33291556104849
|
|
|
|
Ar GTH-SCAN-q8 GTH-MGGA-q8
|
|
2 6 0 0
|
|
0.39671344046461 1 -7.06193825137388
|
|
2
|
|
0.31847461524853 2 17.24676601119171 -5.58549946584996
|
|
7.22776926111359
|
|
0.35251291977940 1 4.97615429648403
|
|
|
|
K GTH-SCAN-q9 GTH-MGGA-q9
|
|
3 6 0 0
|
|
0.38221586973835 2 -3.33991536033833 -1.16806584881064
|
|
2
|
|
0.30649553543567 2 17.87239807074655 -5.62264400662828
|
|
7.24825645315145
|
|
0.31712787583356 2 7.34643826640445 -2.46094562514548
|
|
2.89992042944576
|
|
|
|
Ca GTH-SCAN-q10 GTH-MGGA-q10
|
|
4 6 0 0
|
|
0.36736517234231 2 -4.09720339022897 -1.66163952123648
|
|
3
|
|
0.28992519142892 2 20.48520710167015 -7.12978520210316
|
|
9.17393398210596
|
|
0.32692986839315 2 5.80990124644633 -0.42875330562260
|
|
0.48657065110227
|
|
0.68209098528210 1 0.01947890310074
|
|
|
|
Sc GTH-SCAN-q3 GTH-MGGA-q3
|
|
2 0 1 0
|
|
0.77499500775319 1 0.00521438896865
|
|
3
|
|
0.60531801385609 3 2.16419886526857 -0.72072617699187 0.31890665339576
|
|
1.97710034083340 -0.88611554392461
|
|
1.41854720054750
|
|
0.87445399559497 2 0.91715529210486 -0.11857942448415
|
|
0.21458784781306
|
|
0.45653656558789 1 -3.88870897578923
|
|
|
|
Sc GTH-SCAN-q11 GTH-MGGA-q11
|
|
4 6 1 0
|
|
0.38518130728413 2 8.11537843880314 -0.53410623577169
|
|
3
|
|
0.34974473387750 2 2.51954589859767 3.02108679226846
|
|
-3.57646920682207
|
|
0.24666842911000 2 -2.65918607970258 7.99214132329777
|
|
-9.47602738885570
|
|
0.25451100350162 1 -8.16625478968693
|
|
|
|
Ti GTH-SCAN-q4 GTH-MGGA-q4
|
|
2 0 2 0
|
|
0.72683985081003 0
|
|
3
|
|
0.53683463477309 3 1.80893759332718 -0.58039317589580 0.86215853729536
|
|
1.64429036705361 -2.31298969051397
|
|
3.68547761249439
|
|
0.78128332902208 2 0.99328341920277 -0.04675777164111
|
|
0.27801224322727
|
|
0.41248834493226 1 -4.76243630623038
|
|
|
|
Ti GTH-SCAN-q12 GTH-MGGA-q12
|
|
4 6 2 0
|
|
0.38300965389957 2 8.69526962380773 -0.69130398136282
|
|
3
|
|
0.32535306838298 2 2.49370385691556 3.69297179681161
|
|
-4.49419494638446
|
|
0.25460783706014 2 -4.62952832752021 8.87087769105041
|
|
-10.49552627066998
|
|
0.24470423408872 1 -9.41064468800323
|
|
|
|
V GTH-SCAN-q5 GTH-MGGA-q5
|
|
2 0 3 0
|
|
0.69469092635647 0
|
|
3
|
|
0.52321673277694 3 2.19372151883872 -0.73573491771736 0.73159117733466
|
|
1.88429297382944 -1.93302827381022
|
|
3.08546306838178
|
|
0.75694189632660 2 1.10623881940895 -0.13643326639878
|
|
0.31150976372799
|
|
0.37726223805327 1 -5.82853607170082
|
|
|
|
V GTH-SCAN-q13 GTH-MGGA-q13
|
|
4 6 3 0
|
|
0.37910716507788 2 7.47780366970982 -0.35840521121907
|
|
3
|
|
0.31555905661542 2 1.84822981690567 4.72569214939990
|
|
-5.78698746671914
|
|
0.25935654605563 2 -5.96767335891286 9.35863965209375
|
|
-11.05929619201291
|
|
0.24329511037312 1 -9.49125312787968
|
|
|
|
Cr GTH-SCAN-q6 GTH-MGGA-q6
|
|
2 0 4 0
|
|
0.63919208841177 0
|
|
3
|
|
0.50423265019241 3 2.11058062714305 -0.87519507745652 0.72676721461709
|
|
2.09644670895697 -1.85217287508068
|
|
3.04369220553840
|
|
0.72643403103230 2 1.15271177257268 -0.10306582664179
|
|
0.28001784016626
|
|
0.35170320805491 1 -6.61638034792544
|
|
|
|
Cr GTH-SCAN-q14 GTH-MGGA-q14
|
|
3 6 5 0
|
|
0.37891377368661 2 5.67838230842240 -0.67213150884013
|
|
3
|
|
0.30579553612902 2 2.61357529851113 4.97446736060341
|
|
-5.99297765032078
|
|
0.27318147744582 2 -4.48042103453643 7.33141394435422
|
|
-8.65283054509246
|
|
0.22082513171589 1 -11.19639864126030
|
|
|
|
Mn GTH-SCAN-q7 GTH-MGGA-q7
|
|
2 0 5 0
|
|
0.62720843700052 0
|
|
3
|
|
0.48212685856804 3 2.91929548629848 -0.94566574115022 0.61776952378721
|
|
2.62992328260807 -1.61347551700753
|
|
2.67645610247249
|
|
0.66865482431027 2 1.35298050375379 -0.10980192971001
|
|
0.38951841058786
|
|
0.32911806762507 1 -7.80703851940826
|
|
|
|
Mn GTH-SCAN-q15 GTH-MGGA-q15
|
|
4 6 5 0
|
|
0.36570332726314 2 6.14551381477866 -0.36118392914568
|
|
3
|
|
0.28746407301469 2 1.70340299247234 6.35684256498601
|
|
-7.81905865606187
|
|
0.25882455064722 2 -6.45032861475615 7.98335990196429
|
|
-9.42640186623190
|
|
0.22313243347326 1 -11.61742854648963
|
|
|
|
Fe GTH-SCAN-q8 GTH-MGGA-q8
|
|
2 0 6 0
|
|
0.59497243640955 1 0.15776074928985
|
|
3
|
|
0.45662067189239 3 3.29500556091648 -1.01065578038415 0.78740207621881
|
|
2.66952345952892 -2.03777707736257
|
|
3.28657835745431
|
|
0.63919804235625 2 1.54297683384667 -0.10530759775326
|
|
0.33363612751017
|
|
0.30830676756980 1 -9.15210725198937
|
|
|
|
Fe GTH-SCAN-q16 GTH-MGGA-q16
|
|
4 6 6 0
|
|
0.35913133224674 2 6.77550744647402 -0.19360126302093
|
|
3
|
|
0.27223705912953 2 0.57071876106084 7.91313814415294
|
|
-9.96305602404581
|
|
0.25212482614145 2 -7.88700649258342 7.69707955858247
|
|
-9.14311803998193
|
|
0.22325860074463 1 -12.41264199797850
|
|
|
|
Co GTH-SCAN-q9 GTH-MGGA-q9
|
|
2 0 7 0
|
|
0.57671986511277 1 0.05593817047520
|
|
3
|
|
0.44185835633123 3 4.59775128119470 -1.11916732095745 0.75294985383339
|
|
3.00306881785572 -1.94675999852394
|
|
3.10439593021104
|
|
0.60419289541378 2 1.88914180270339 -0.05554454999038
|
|
0.29451564516453
|
|
0.29353399921384 1 -10.16473877934950
|
|
|
|
Co GTH-SCAN-q17 GTH-MGGA-q17
|
|
4 6 7 0
|
|
0.35322455770025 2 4.80574657439179 0.49395017016871
|
|
3
|
|
0.26777764990820 2 -0.60996620921204 9.28629469508445
|
|
-11.60569139029857
|
|
0.27010572973005 2 -6.84521134418516 5.68013254117222
|
|
-6.72368488833237
|
|
0.22321594070001 1 -12.34836306971833
|
|
|
|
Ni GTH-SCAN-q10 GTH-MGGA-q10
|
|
2 0 8 0
|
|
0.55633216876655 1 0.06232913425938
|
|
3
|
|
0.42685316253224 3 4.14471021868452 -1.19903906718923 0.73987663558517
|
|
3.17569630831362 -1.90683967937199
|
|
3.08769632231583
|
|
0.58416894936391 2 1.84170335245118 -0.12821911933415
|
|
0.39118622536806
|
|
0.27958648826656 1 -11.39410143523798
|
|
|
|
Ni GTH-SCAN-q18 GTH-MGGA-q18
|
|
4 6 8 0
|
|
0.34869920831751 2 2.09234130237462 0.67029865454995
|
|
3
|
|
0.25550575258922 2 0.51157018720978 9.97022896643679
|
|
-12.53531780960387
|
|
0.22550275368900 2 -11.13231784499313 12.42956613898768
|
|
-14.78461994214731
|
|
0.21574809487899 1 -12.65009591696475
|
|
|
|
Cu GTH-SCAN-q11 GTH-MGGA-q11
|
|
2 0 9 0
|
|
0.52937086100808 0
|
|
3
|
|
0.43193631605802 3 9.74701138784658 -6.47017908504449 1.93596804967349
|
|
11.49969531363611 -4.99861765385005
|
|
3.99237947303980
|
|
0.56314965729272 2 2.53821450361747 -0.78453824918670
|
|
0.92870411947314
|
|
0.26450678544392 1 -12.83411593688681
|
|
|
|
Cu GTH-SCAN-q19 GTH-MGGA-q19
|
|
3 6 10 0
|
|
0.34513141240952 2 0.11915507790046 1.24956493318503
|
|
3
|
|
0.25099971522303 2 0.64060799529159 10.73582307622284
|
|
-13.81150509164210
|
|
0.22118942411261 2 -13.04149855330490 14.74763879635485
|
|
-17.43706132736230
|
|
0.21566088569765 1 -12.47878235723445
|
|
|
|
Zn GTH-SCAN-q12 GTH-MGGA-q12
|
|
2 0 10 0
|
|
0.50704497116043 0
|
|
3
|
|
0.40153914886972 3 11.46099633708794 -8.79185939119227 3.14506021791593
|
|
16.47812340695654 -8.12056447050132
|
|
6.45423953500616
|
|
0.54401594722967 2 2.58674919349177 -0.59303624719383
|
|
0.70433376491511
|
|
0.25092539476125 1 -14.48329818412980
|
|
|
|
Zn GTH-SCAN-q20 GTH-MGGA-q20
|
|
4 6 10 0
|
|
0.34344346192720 2 0.58333321725601 1.25330713376575
|
|
3
|
|
0.23981875136194 2 -1.51528395750202 12.79313494096875
|
|
-16.29937791574543
|
|
0.25002623770795 2 -9.71906007518479 8.07114301332602
|
|
-9.56306533042868
|
|
0.20986910614074 1 -14.21273208161458
|
|
|
|
Ga GTH-SCAN-q3 GTH-MGGA-q3
|
|
2 1 0 0
|
|
0.55463852914866 0
|
|
3
|
|
0.56598504538055 3 2.23001966741711 1.03244461489131 -0.76062659485741
|
|
-2.58616304500501 1.96393548650050
|
|
-1.55877294232350
|
|
0.64697564990991 2 0.30018816181703 0.61341388294669
|
|
-0.76229424294472
|
|
0.99426814125348 1 -0.04859753117979
|
|
|
|
Ga GTH-SCAN-q13 GTH-MGGA-q13
|
|
2 1 10 0
|
|
0.48748000165387 0
|
|
3
|
|
0.41709779009841 3 10.46073570511626 -4.92177219521996 0.87070736240776
|
|
7.77069232324622 -2.24815175507539
|
|
1.80474719509459
|
|
0.57017678242224 2 1.77931291026900 0.19586003491142
|
|
-0.23146392862878
|
|
0.23810864379511 1 -16.26294626960137
|
|
|
|
Ga GTH-SCAN-q21 GTH-MGGA-q21
|
|
4 7 10 0
|
|
0.34120205162763 3 0.72882860036717 1.22192426091086 -0.01548948723758
|
|
3
|
|
0.23642785200546 2 -1.07809276702342 12.79313125581300
|
|
-16.90136261497377
|
|
0.24298688469430 2 -10.29154427200381 8.07114215488146
|
|
-9.57702751659942
|
|
0.20945902247946 1 -14.25605395706116
|
|
|
|
Ge GTH-SCAN-q4 GTH-MGGA-q4
|
|
2 2 0 0
|
|
0.52556815833424 0
|
|
3
|
|
0.42311810008549 3 7.55093082921381 -0.58810801282110 -1.44797711818606
|
|
-1.62268263673085 3.73865675952566
|
|
-2.98788007777074
|
|
0.56722376478040 2 0.89372427980613 0.54687552471069
|
|
-0.67686419026640
|
|
0.81458072281169 1 0.10923705019027
|
|
|
|
Ge GTH-SCAN-q14 GTH-MGGA-q14
|
|
2 2 10 0
|
|
0.48763699035221 0
|
|
3
|
|
0.40862243684138 3 10.42414164133329 -4.92175267030526 0.87071709790447
|
|
7.70582546728927 -2.24818931964501
|
|
1.72326572904943
|
|
0.56489069118001 2 1.66797330006742 0.19583384390026
|
|
-0.28354672607687
|
|
0.23832198254889 1 -16.45818444724735
|
|
|
|
Ge GTH-SCAN-q22 GTH-MGGA-q22
|
|
4 8 10 0
|
|
0.32542212840127 2 0.46440278937714 1.37002697241961
|
|
3
|
|
0.23609307566819 2 -0.99043777140252 12.79313831289040
|
|
-16.89497856149480
|
|
0.23274886945907 2 -10.10204412865873 8.07114557853782
|
|
-9.68231938308610
|
|
0.20708471316172 1 -13.95460037376398
|
|
|
|
As GTH-SCAN-q5 GTH-MGGA-q5
|
|
2 3 0 0
|
|
0.49756358270338 0
|
|
3
|
|
0.45661995241141 3 5.52809151445502 0.03512558375013 -1.06108404589674
|
|
-1.77384064803365 2.73970245629087
|
|
-2.17567124815527
|
|
0.55449584313614 2 1.00268523168046 0.62920765244829
|
|
-0.75652915334968
|
|
0.70376949156275 1 0.26495983351779
|
|
|
|
As GTH-SCAN-q15 GTH-MGGA-q15
|
|
2 3 10 0
|
|
0.49107733382017 0
|
|
3
|
|
0.39542818933985 3 10.89703458768542 -4.92176410629220 0.87070150076268
|
|
7.95825691139604 -2.24814399883322
|
|
1.51899357250338
|
|
0.54540475644989 2 1.74125147488018 0.19585928487244
|
|
-0.33290321133294
|
|
0.24038961758601 1 -16.56946787887480
|
|
|
|
As GTH-SCAN-q23 GTH-MGGA-q23
|
|
4 9 10 0
|
|
0.31233681015537 2 0.62823915681798 1.16391332504275
|
|
3
|
|
0.23792478698882 2 -0.98360422860465 12.79313559001669
|
|
-16.93281702206617
|
|
0.22200208393605 2 -10.24858542923274 8.07114389569923
|
|
-9.57682654967388
|
|
0.20222059081950 1 -14.12483572674032
|
|
|
|
Se GTH-SCAN-q6 GTH-MGGA-q6
|
|
2 4 0 0
|
|
0.49383949566494 0
|
|
3
|
|
0.43351933352727 3 6.53183239440370 -0.22271013948296 -1.19613320221180
|
|
-1.65767725794195 3.08839228992791
|
|
-2.45027636065839
|
|
0.46899143332560 2 2.27080197283961 0.36533577433885
|
|
-0.43211491280469
|
|
0.62574203710168 1 0.40321356043132
|
|
|
|
Se GTH-SCAN-q16 GTH-MGGA-q16
|
|
2 4 10 0
|
|
0.46346178977026 0
|
|
3
|
|
0.37709706358167 3 10.56582587944046 -4.92177985141763 0.87071312880091
|
|
7.66087310398418 -2.24814940177469
|
|
1.80040177932238
|
|
0.52901486576690 2 1.70250131496306 0.19585989779635
|
|
-0.35930063013486
|
|
0.23783563226612 1 -16.65097869103353
|
|
|
|
Se GTH-SCAN-q24 GTH-MGGA-q24
|
|
4 10 10 0
|
|
0.30705080239280 2 0.80978749960217 1.06565710955393
|
|
3
|
|
0.23767707480545 2 -0.60758716119710 12.79313757856249
|
|
-17.40391927684417
|
|
0.21204237534607 2 -10.54966288778807 8.07114336920754
|
|
-9.69016767067254
|
|
0.20947041197940 1 -12.72349311909969
|
|
|
|
Br GTH-SCAN-q7 GTH-MGGA-q7
|
|
2 5 0 0
|
|
0.49358944988428 0
|
|
3
|
|
0.43866713548253 3 6.07891296978441 0.33049900166728 -1.23838306975131
|
|
-2.44090695684937 3.19748959176031
|
|
-2.53794060627881
|
|
0.45167643815299 2 2.45941861816311 0.52275325649975
|
|
-0.61856424831783
|
|
0.56703506135520 1 0.54405117331293
|
|
|
|
Br GTH-SCAN-q17 GTH-MGGA-q17
|
|
2 5 10 0
|
|
0.45831121506855 0
|
|
3
|
|
0.38687615846915 3 10.40438703920607 -4.92175639113250 0.87069430270875
|
|
7.67646162494282 -2.24813858819491
|
|
1.30263347018729
|
|
0.51226560531163 2 1.60505213511128 0.19586043882222
|
|
-0.37948627014537
|
|
0.24220470312393 1 -16.46367024281235
|
|
|
|
Br GTH-SCAN-q25 GTH-MGGA-q25
|
|
4 11 10 0
|
|
0.29944472559145 2 0.56634641437314 1.08805536216189
|
|
3
|
|
0.24588469282982 2 -0.57141919260903 12.79313909520286
|
|
-18.26327444821829
|
|
0.19625406117053 2 -11.40524070553986 8.07114196589650
|
|
-9.92838391789047
|
|
0.20691647858643 1 -13.33018670180434
|
|
|
|
Kr GTH-SCAN-q8 GTH-MGGA-q8
|
|
2 6 0 0
|
|
0.49906867642018 0
|
|
3
|
|
0.42159717430818 3 6.46539294890223 0.53866348889254 -1.50260314576391
|
|
-3.13839046665929 3.87969977715904
|
|
-3.07929145009533
|
|
0.43229592525892 2 2.60158459688272 0.70510969123849
|
|
-0.83428007914619
|
|
0.52334731374771 1 0.63556731309540
|
|
|
|
Kr GTH-SCAN-q18 GTH-MGGA-q18
|
|
2 6 10 0
|
|
0.44686408679574 0
|
|
3
|
|
0.37502272940973 3 10.29059042369104 -4.92177869417818 0.87071499306728
|
|
7.69712841066735 -2.24815500482217
|
|
1.37955434102145
|
|
0.45581900679516 2 1.95078576759430 0.19585930526421
|
|
-0.28675799515699
|
|
0.24072398121551 1 -16.89024145803955
|
|
|
|
Kr GTH-SCAN-q26 GTH-MGGA-q26
|
|
4 12 10 0
|
|
0.30065035096215 2 0.85833516488058 0.68079127443716
|
|
3
|
|
0.22187663793353 2 -0.66318527933674 12.79313004109992
|
|
-17.95816226181608
|
|
0.33077301448477 2 -10.10604255112921 8.07114389328882
|
|
-9.44778875641294
|
|
0.20279357472483 1 -14.24120470364036
|
|
|
|
Rb GTH-SCAN-q9 GTH-MGGA-q9
|
|
3 6 0 0
|
|
0.48791882549165 2 5.56338962307962 -0.77134371222179
|
|
3
|
|
0.28336979558057 2 21.43064879545804 -8.07866053366123
|
|
10.46853266192891
|
|
0.28916835092789 2 12.26097908489890 -12.19854445954089
|
|
14.29911898311131
|
|
0.54500681935462 1 0.34758455041954
|
|
|
|
Sr GTH-SCAN-q10 GTH-MGGA-q10
|
|
4 6 0 0
|
|
0.47879732223235 2 6.77384591730063 -1.02804478953496
|
|
3
|
|
0.27336091665839 2 21.47766563243280 -7.89903629606443
|
|
10.19436213891889
|
|
0.27720343630344 2 11.75625562537615 -10.96577535480868
|
|
12.96959145529912
|
|
0.51814386116737 1 0.31779287977569
|
|
|
|
Y GTH-SCAN-q3 GTH-MGGA-q3
|
|
2 0 1 0
|
|
0.61128275892483 2 -1.08079931288453 0.12647277753444
|
|
3
|
|
0.79192494418352 3 1.63125599487448 -0.58196321535369 -0.06608830434748
|
|
1.33367374721376 0.15854554048983
|
|
-0.11452349698161
|
|
0.92366506869397 2 0.86863505057558 -0.13743890010743
|
|
0.45921995196520
|
|
0.66921993387027 2 -1.03733204704364 0.08363509142221
|
|
-0.14332360518149
|
|
|
|
Y GTH-SCAN-q11 GTH-MGGA-q11
|
|
4 6 1 0
|
|
0.47546354000593 2 12.17167785956815 -2.09952342786754
|
|
3
|
|
0.24399597909012 2 23.04613952374411 -8.32539320147111
|
|
10.39384586556616
|
|
0.29010110142212 2 5.85621590732843 -5.85235317955655
|
|
6.78661373174896
|
|
0.41513570279863 2 1.17860866917534 -1.31883367615845
|
|
1.46230635617007
|
|
|
|
Zr GTH-SCAN-q4 GTH-MGGA-q4
|
|
2 0 2 0
|
|
0.68119385144480 2 -0.64606234146268 0.07527746359408
|
|
3
|
|
0.66362120163926 3 1.48149669858046 -0.94499393266100 0.29585409280501
|
|
2.39455531987977 -0.76600086660976
|
|
1.21622694980830
|
|
0.88012837040534 2 1.08524488030757 -0.15130868422893
|
|
0.46733650096280
|
|
0.62851006644983 2 -1.19013388925410 -0.08924397454517
|
|
0.17401289739063
|
|
|
|
Zr GTH-SCAN-q12 GTH-MGGA-q12
|
|
4 6 2 0
|
|
0.48008041708316 2 7.75142573357153 -1.68747439888063
|
|
3
|
|
0.25802600868160 2 23.01877902678875 -8.57192801748520
|
|
10.75708428386692
|
|
0.28362709971101 2 8.59446798127713 -5.37735279503987
|
|
6.30252494963558
|
|
0.56568296435389 2 0.02442285074449 0.27684277097599
|
|
-0.32116682765666
|
|
|
|
Nb GTH-SCAN-q5 GTH-MGGA-q5
|
|
1 0 4 0
|
|
0.72641665916458 2 4.15557935617954 0.00354431182290
|
|
3
|
|
0.69901023142804 2 1.92364987780589 -0.55864802483390
|
|
1.67171865516922
|
|
0.88652074195604 2 0.37071416788516 -0.24861108936159
|
|
0.64043479173205
|
|
0.51609328236041 2 -2.93089570653821 0.75587097521404
|
|
-1.63308746361223
|
|
|
|
Nb GTH-SCAN-q13 GTH-MGGA-q13
|
|
3 6 4 0
|
|
0.46197470691060 2 26.32475015405279 -4.52693950870152
|
|
3
|
|
0.32490337145308 2 -1.16145273250923 3.27790688692824
|
|
-4.28908108548245
|
|
0.40426034415382 2 -0.66895228864165 -0.90782858536853
|
|
1.07510275555418
|
|
0.42508961183960 2 1.49409729605919 -3.43004221876853
|
|
3.88750532060576
|
|
|
|
Mo GTH-SCAN-q6 GTH-MGGA-q6
|
|
1 0 5 0
|
|
0.70786368938019 2 8.30544329457811 0.02711867575564
|
|
3
|
|
0.68896289760552 2 2.23075749517436 -0.38826736058655
|
|
1.04565689197007
|
|
0.81798551399529 2 0.57196788715278 -0.48949030538931
|
|
0.91798380204621
|
|
0.45972532686716 2 -2.76648027937214 3.00196545612148
|
|
-6.86399087047789
|
|
|
|
Mo GTH-SCAN-q14 GTH-MGGA-q14
|
|
3 6 5 0
|
|
0.43345901454396 2 28.59259011257328 -4.69175118983028
|
|
3
|
|
0.32191463866015 2 0.15406927732725 2.76200502490737
|
|
-3.51903665238583
|
|
0.41805340279338 2 -0.20048438503456 -0.72874358512329
|
|
0.86197107266580
|
|
0.42055476014509 2 1.21685442265414 -2.68646210106647
|
|
3.03453697205406
|
|
|
|
Tc GTH-SCAN-q7 GTH-MGGA-q7
|
|
1 0 6 0
|
|
0.67767838033882 2 13.41493764763925 0.10136874574157
|
|
3
|
|
0.71163796811088 2 0.58100124029947 -0.16897091731743
|
|
0.36228460954424
|
|
0.75997243699003 2 0.15716690724336 -0.24580721753663
|
|
0.67243322550503
|
|
0.52318031736634 2 -6.10525571638944 -0.32714064235049
|
|
0.74317124017656
|
|
|
|
Tc GTH-SCAN-q15 GTH-MGGA-q15
|
|
3 6 6 0
|
|
0.43798517872108 2 27.31413441670715 -4.68120495127917
|
|
3
|
|
0.32901307091221 2 -0.41897176054931 3.34056709187867
|
|
-4.31832934525606
|
|
0.42457595334127 2 -0.23899050928033 -0.82215024179480
|
|
0.93078703441879
|
|
0.43205984351764 2 1.21889943677058 -2.67400899386094
|
|
3.02148379042143
|
|
|
|
Ru GTH-SCAN-q8 GTH-MGGA-q8
|
|
1 0 7 0
|
|
0.60052733863889 1 5.07327955635145
|
|
3
|
|
0.64896686824371 2 4.61254964411661 -1.80336573818510
|
|
2.36033129349951
|
|
0.68429106290460 2 3.27636952048114 -2.42086135293514
|
|
2.86506581867738
|
|
0.37969794669303 2 -15.45232954599606 13.58045057909573
|
|
-15.39587849902841
|
|
|
|
Ru GTH-SCAN-q16 GTH-MGGA-q16
|
|
3 6 7 0
|
|
0.44080593584205 2 26.81438439378233 -4.83716729506462
|
|
3
|
|
0.34392698169643 2 -0.52591384689453 3.71548972887194
|
|
-4.79687601213777
|
|
0.43010661884711 2 0.06604698635680 -1.27757229442219
|
|
1.44019112634600
|
|
0.43872669737878 2 1.50938804023149 -2.94305370287022
|
|
3.33831211855477
|
|
|
|
Rh GTH-SCAN-q9 GTH-MGGA-q9
|
|
1 0 8 0
|
|
0.61576026794173 1 4.90499047877508
|
|
3
|
|
0.62176349054540 2 5.13210604933336 -1.92978858518048
|
|
2.57017264274705
|
|
0.70343225334837 2 2.58719653112873 -1.27954353461718
|
|
1.53138438569643
|
|
0.37292556709510 2 -16.80232996960445 14.71821598792860
|
|
-16.62856499073333
|
|
Rh GTH-SCAN-q17 GTH-MGGA-q17
|
|
3 6 8 0
|
|
0.43600800743166 2 26.13440724320014 -5.02459161677956
|
|
3
|
|
0.32816317718654 2 -0.44994780702201 3.89280374048607
|
|
-5.00248018341810
|
|
0.37938129822899 2 -0.94915323206472 -0.00569622228244
|
|
-0.04935845955027
|
|
0.43380184408510 2 1.57172217643401 -3.01216521902806
|
|
3.41377308747686
|
|
|
|
Pd GTH-SCAN-q10 GTH-MGGA-q10
|
|
1 0 9 0
|
|
0.60717843413470 1 5.34496907140315
|
|
3
|
|
0.60027050688277 2 5.43857712832794 -2.06239106271222
|
|
2.65367487981903
|
|
0.66879818591265 2 2.79433229667177 -1.51043188125525
|
|
1.81209651905468
|
|
0.44002724123548 2 -3.67127736368430 -0.80738901026200
|
|
0.81809362516177
|
|
|
|
Pd GTH-SCAN-q18 GTH-MGGA-q18
|
|
2 6 10 0
|
|
0.42077807918661 2 26.77622554926719 -4.97681316466915
|
|
3
|
|
0.32088179229720 2 -0.69690635151099 4.38486464715508
|
|
-5.56542356839915
|
|
0.41422151653949 2 -0.04615311370011 -1.07795255064736
|
|
1.18009453044409
|
|
0.44007046095973 2 1.62509631131583 -3.09368779477406
|
|
3.50200759007333
|
|
|
|
Ag GTH-SCAN-q11 GTH-MGGA-q11
|
|
1 0 10 0
|
|
0.57757006281773 1 -0.01207471951354
|
|
3
|
|
0.52864745289612 3 9.59411621540351 -5.27423613668695 0.99704410709328
|
|
8.43108620254381 -2.57436432595197
|
|
2.12133879861991
|
|
0.62811265705902 2 3.90688150318520 -1.68547330060634
|
|
2.06130142650242
|
|
0.40282325947992 2 -2.69173370381799 -0.43354845809758
|
|
0.39191655531787
|
|
|
|
Ag GTH-SCAN-q19 GTH-MGGA-q19
|
|
3 6 10 0
|
|
0.40133655627904 3 24.10218394181515 -3.87648142857945 -0.11358832846277
|
|
3
|
|
0.30576269818416 2 0.68166154381854 4.27999985237519
|
|
-5.34169023761413
|
|
0.42235261989375 2 -0.18889881920607 -0.61000021711116
|
|
0.78600039434288
|
|
0.46219038174771 2 1.73954022006252 -3.08999990228715
|
|
3.58176283415872
|
|
|
|
Cd GTH-SCAN-q12 GTH-MGGA-q12
|
|
2 0 10 0
|
|
0.55098420881331 1 3.65424961229707
|
|
3
|
|
0.49456388889129 3 10.17147207698301 -6.50695551833817 1.80457639488949
|
|
11.34361957097065 -4.65939800515321
|
|
3.74131889857402
|
|
0.60515305494221 2 4.01415726284860 -1.88365225686405
|
|
2.22889515173529
|
|
0.37928182820781 2 -6.13438794528560 1.53571042426775
|
|
-1.73886051393722
|
|
|
|
Cd GTH-SCAN-q20 GTH-MGGA-q20
|
|
4 6 10 0
|
|
0.40152315212404 2 23.91954794853782 -4.07635486421027
|
|
3
|
|
0.32741008305129 2 0.51286208253811 4.28489972383467
|
|
-5.75848114656504
|
|
0.41283698144115 2 -0.22407834725735 -0.61439998049706
|
|
0.66185999082531
|
|
0.46031526971741 2 1.75381802076515 -3.09369991894456
|
|
3.51177010999664
|
|
|
|
In GTH-SCAN-q3 GTH-MGGA-q3
|
|
2 1 0 0
|
|
0.59678468606733 1 5.12929969465072
|
|
3
|
|
0.68487042046833 3 0.56230255248497 0.99900353321707 -0.48094094591624
|
|
-2.08660830085484 1.24178174423108
|
|
-0.98563531840584
|
|
0.76192266605222 2 0.07802864562237 0.42328388619952
|
|
-0.53037186112676
|
|
1.14693973456500 1 0.02896884670012
|
|
|
|
In GTH-SCAN-q13 GTH-MGGA-q13
|
|
2 1 10 0
|
|
0.53255584618264 1 3.32680381569891
|
|
3
|
|
0.48258049825989 3 11.26260492621481 -6.57350630128148 1.50686143727491
|
|
10.95998915611932 -3.89070121565974
|
|
3.08999070905414
|
|
0.57066204386852 2 4.75951740037097 -2.21706215606091
|
|
2.63463427745713
|
|
0.37939936051545 2 -4.00881060663654 -0.84012855496027
|
|
0.95363213452593
|
|
|
|
In GTH-SCAN-q21 GTH-MGGA-q21
|
|
4 7 10 0
|
|
0.39760791967550 3 24.24732218372502 -4.27702968380851 -0.06874267989417
|
|
3
|
|
0.32146433774386 2 0.70787537951102 4.28490911964672
|
|
-5.77533856877572
|
|
0.40877072346468 2 -0.13957886600851 -0.61441703174717
|
|
0.66095096661847
|
|
0.45470352374048 2 1.75108741109583 -3.09368910487340
|
|
3.55989159118598
|
|
|
|
Sn GTH-SCAN-q4 GTH-MGGA-q4
|
|
2 2 0 0
|
|
0.60124554614547 1 6.24988457045899
|
|
3
|
|
0.56700689417386 3 1.56153098081338 1.47004469317544 -1.17857899101670
|
|
-3.81475066817602 3.04307345097389
|
|
-2.40956453313151
|
|
0.63959943189265 2 0.50205889584086 0.40325689171068
|
|
-0.48966768356223
|
|
0.99094155247032 1 0.08470346835895
|
|
|
|
Sn GTH-SCAN-q14 GTH-MGGA-q14
|
|
2 2 10 0
|
|
0.51696730588860 1 3.12791078480496
|
|
3
|
|
0.48089913785872 3 11.02819520893651 -6.57350103697060 1.50686077279891
|
|
10.72141803675497 -3.89070489294927
|
|
3.01858624781204
|
|
0.56065714319963 2 4.66022075809836 -2.21706557285019
|
|
2.57555679327184
|
|
0.37520990820431 2 -3.93508111356507 -0.84012806030548
|
|
0.95318590742868
|
|
|
|
Sn GTH-SCAN-q22 GTH-MGGA-q22
|
|
4 8 10 0
|
|
0.39261481579787 3 24.12956426509440 -4.60509549185705 -0.08323285130813
|
|
3
|
|
0.31982483961254 2 0.71497230348696 4.28490894898846
|
|
-5.74614099742558
|
|
0.39010582297579 2 -0.11730475675424 -0.61441715519200
|
|
0.66470078590372
|
|
0.45399950742600 2 1.74382815737940 -3.09368784936970
|
|
3.60010642358388
|
|
|
|
Sb GTH-SCAN-q5 GTH-MGGA-q5
|
|
2 3 0 0
|
|
0.58748090917862 1 7.88472863421066
|
|
3
|
|
0.55708801219664 3 1.40361985887009 1.26142553381847 -0.92323343783903
|
|
-3.13012115471081 2.38377841765215
|
|
-1.89206530257778
|
|
0.61627715469505 2 0.53786682605304 0.30484402081227
|
|
-0.36876453660382
|
|
0.88948600781392 1 0.21248190700415
|
|
|
|
Sb GTH-SCAN-q15 GTH-MGGA-q15
|
|
2 3 10 0
|
|
0.50694208912309 1 3.19295694773666
|
|
3
|
|
0.47714482679816 3 11.19277889385874 -6.57350351891720 1.50686320097674
|
|
10.70154418520731 -3.89070703474942
|
|
2.84022924408248
|
|
0.54116416243833 2 4.67305023950303 -2.21706605830719
|
|
2.58642284551406
|
|
0.37995674058556 2 -3.82039603816683 -0.84012853466679
|
|
0.95108475325586
|
|
|
|
Sb GTH-SCAN-q23 GTH-MGGA-q23
|
|
4 9 10 0
|
|
0.38569906970099 3 24.07363186548225 -4.50741321606030 -0.13925809673660
|
|
3
|
|
0.32448727739274 2 0.65564446407961 4.28491239531648
|
|
-5.81407842611660
|
|
0.38418549211407 2 -0.16271314677985 -0.61441766978141
|
|
0.71759260100701
|
|
0.45048810358383 2 1.76881287028621 -3.09368860661071
|
|
3.57328866064150
|
|
|
|
Te GTH-SCAN-q6 GTH-MGGA-q6
|
|
2 4 0 0
|
|
0.57308901303139 1 8.66909644349903
|
|
3
|
|
0.57602731224382 3 1.40088810040395 0.97877859789941 -0.48630717624061
|
|
-2.05455378705343 1.25563696624420
|
|
-0.99657068593813
|
|
0.58676060107676 2 0.75737856440784 0.32398535973148
|
|
-0.39253370314658
|
|
0.81340348247750 1 0.32369785182773
|
|
|
|
Te GTH-SCAN-q16 GTH-MGGA-q16
|
|
2 4 10 0
|
|
0.50737257758287 1 3.43064321668279
|
|
3
|
|
0.47102762613676 3 11.00239850400785 -6.57351650288477 1.50687153047371
|
|
10.70104108579399 -3.89071036524696
|
|
2.68138253960677
|
|
0.52214004498292 2 4.57917397958350 -2.21706519673302
|
|
2.59675463023285
|
|
0.38601846646834 2 -3.81661299603147 -0.84012788662090
|
|
0.82063693998772
|
|
|
|
Te GTH-SCAN-q24 GTH-MGGA-q24
|
|
4 10 10 0
|
|
0.38420217219923 3 23.93440274015951 -4.29896618028090 -0.33284501219742
|
|
3
|
|
0.32260468767433 2 0.74378272453610 4.28491225227734
|
|
-5.88827247424977
|
|
0.34506610193068 2 -0.21352725031533 -0.61441729747200
|
|
0.67193150957864
|
|
0.45587994080667 2 1.76534882125884 -3.09368811508470
|
|
3.67092196454589
|
|
|
|
I GTH-SCAN-q7 GTH-MGGA-q7
|
|
2 5 0 0
|
|
0.55931087657576 1 8.06991724291766
|
|
3
|
|
0.53355372328389 3 2.30863889139036 1.00391034866979 -0.95915745766393
|
|
-2.85568076251581 2.47652976415959
|
|
-1.96596238617094
|
|
0.58909595737394 2 0.88481364231319 0.42507050511349
|
|
-0.50531422333979
|
|
0.74145419547753 1 0.46326125506252
|
|
|
|
I GTH-SCAN-q17 GTH-MGGA-q17
|
|
2 5 10 0
|
|
0.50097051336893 1 4.17730630872087
|
|
3
|
|
0.46561216575108 3 10.91021359706225 -6.57350992894405 1.50686732373398
|
|
10.67538274396123 -3.89071085676998
|
|
2.59615303819664
|
|
0.49854558125415 2 4.59231945231835 -2.21706420697188
|
|
2.69647677168099
|
|
0.39275378403727 2 -3.61595465468627 -0.84012823942326
|
|
0.57126652069454
|
|
|
|
I GTH-SCAN-q25 GTH-MGGA-q25
|
|
4 11 10 0
|
|
0.38300485131149 3 23.77802181022469 -4.41219383391337 -0.49342908924745
|
|
3
|
|
0.32299532363495 2 0.95803760336498 4.28491358592674
|
|
-5.99199750978273
|
|
0.32247469022206 2 -0.21449068617284 -0.61441702796485
|
|
0.67309872989120
|
|
0.44794298786458 2 1.77812681226407 -3.09368682497745
|
|
3.71550802142012
|
|
|
|
Xe GTH-SCAN-q8 GTH-MGGA-q8
|
|
2 6 0 0
|
|
0.55962598379623 1 8.01524939279990
|
|
3
|
|
0.53069668288042 3 2.23357538852482 1.20035745541461 -0.99849926104168
|
|
-3.17369838528102 2.57811005278015
|
|
-2.04631820378173
|
|
0.58177048822194 2 0.77697550018984 0.59123264486338
|
|
-0.70104212239022
|
|
0.68733401267127 1 0.55979136427035
|
|
|
|
Xe GTH-SCAN-q18 GTH-MGGA-q18
|
|
2 6 10 0
|
|
0.49837849994175 1 4.79744028268291
|
|
3
|
|
0.45932700705199 3 10.81893252151126 -6.57000010691444 1.50999943759823
|
|
10.58097643297333 -3.88999917656853
|
|
2.53816150626513
|
|
0.48080444741377 2 4.59270768043859 -2.21999917344444
|
|
2.68074309456554
|
|
0.40767813130125 2 -3.43421200384608 -0.83999990894703
|
|
0.38653698244315
|
|
|
|
Xe GTH-SCAN-q26 GTH-MGGA-q26
|
|
4 12 10 0
|
|
0.38122920252989 3 23.96037285528958 -4.66892496611959 -0.59302443023379
|
|
3
|
|
0.32966147476835 2 1.05736351160675 4.28491311646869
|
|
-6.23014350891530
|
|
0.31730977779587 2 -0.24956587772338 -0.61441658239237
|
|
0.67281649111062
|
|
0.44578329576555 2 1.78521300742479 -3.09368824900758
|
|
3.72458038912081
|
|
|
|
Cs GTH-SCAN-q9 GTH-MGGA-q9
|
|
3 6 0 0
|
|
0.54114813289632 2 33.32228784193821 -2.93935974270775
|
|
4
|
|
0.45971480646808 2 -3.30304641109692 2.45565848902078
|
|
-3.17924325254478
|
|
0.36613921584767 2 -5.00484442227433 0.84038758506941
|
|
-1.00647207213919
|
|
0.76942195986505 1 0.20163900420331
|
|
0.59705011802397 1 -1.55038684833509
|
|
|
|
Ba GTH-SCAN-q10 GTH-MGGA-q10
|
|
4 6 0 0
|
|
0.54093434008228 2 24.46604953299211 -2.41334911720722
|
|
4
|
|
0.48218422525955 2 0.04817289711049 1.16931845658151
|
|
-1.49667851486671
|
|
0.39028509202342 2 0.79664208137821 -1.61683796223315
|
|
1.90775191396287
|
|
0.67232192957479 1 0.39636707231752
|
|
0.30050931248029 1 -19.65383424869350
|
|
|
|
La GTH-SCAN-q3 GTH-MGGA-q3
|
|
NA
|
|
|
|
La GTH-SCAN-q11 GTH-MGGA-q11
|
|
4 6 1 0
|
|
0.53550406095126 3 20.71181515363948 -1.70963537668515 0.02045461846923
|
|
4
|
|
0.53507895711012 2 -0.09401431242339 1.07859800240155
|
|
-1.37815779791752
|
|
0.31276411373018 2 0.05325565225955 0.67328779446659
|
|
-0.58091193903481
|
|
0.60938868770102 1 0.34899867966932
|
|
0.30199573310575 1 -18.54954189723861
|
|
|
|
La GTH-SCAN-q29 GTH-MGGA-q29
|
|
NA
|
|
|
|
|
|
Ce GTH-SCAN-q4 GTH-MGGA-q4
|
|
NA
|
|
|
|
Ce GTH-SCAN-q12 GTH-MGGA-q12
|
|
4 6 0 2
|
|
0.53179382214295 2 18.79927568339344 -0.89622071758303
|
|
4
|
|
0.51213531206507 2 1.39641907669620 0.63822087272941
|
|
-1.53776422965558
|
|
0.42683037132715 2 0.84700592657664 0.82459567136210
|
|
-1.53352825118109
|
|
0.62318383895792 1 0.16259057979339
|
|
0.30592648056307 1 -17.22992817782713
|
|
|
|
Ce GTH-SCAN-q30 GTH-MGGA-q30
|
|
6 12 11 1
|
|
0.20006243555054 2 148.00680954904675 4.20897599184275
|
|
4
|
|
0.24121467728955 2 2.22104314880706 4.21352386898698
|
|
-5.36864247402728
|
|
0.17309769133041 3 -4.75423492421649 11.78844186418886 0.01475604979747
|
|
-14.00917507983754 -0.03492393563884
|
|
0.19425831941089
|
|
0.17185841187904 1 -14.80256492204920
|
|
0.26566159135703 1 -4.76641788667550
|
|
|
|
Pr GTH-SCAN-q5 GTH-MGGA-q5
|
|
NA
|
|
|
|
Pr GTH-SCAN-q13 GTH-MGGA-q13
|
|
4 6 0 3
|
|
0.53404087304492 2 18.62963981676527 -0.52805025496507
|
|
4
|
|
0.51131334694123 2 1.01939627007531 0.59345114694350
|
|
-1.68495375885184
|
|
0.47604084967427 2 1.14383132647273 0.81049234421774
|
|
-1.86247654144638
|
|
0.67359533317807 1 0.04594310979564
|
|
0.30256843687899 1 -17.98032195879567
|
|
|
|
Pr GTH-SCAN-q31 GTH-MGGA-q31
|
|
NA
|
|
|
|
|
|
Nd GTH-SCAN-q6 GTH-MGGA-q6
|
|
NA
|
|
|
|
Nd GTH-SCAN-q14 GTH-MGGA-q14
|
|
4 6 0 4
|
|
0.52785561722302 2 17.82490203101310 -0.42833591083316
|
|
4
|
|
0.48982375305568 2 1.54630447368192 0.83697451799113
|
|
-2.18482297808330
|
|
0.46783654739446 2 0.75730914387328 0.69854098131033
|
|
-1.65687178390895
|
|
0.33138350970332 1 -0.36786967531786
|
|
0.29600540164739 1 -18.52475636382960
|
|
|
|
Nd GTH-SCAN-q32 GTH-MGGA-q32
|
|
NA
|
|
|
|
|
|
Pm GTH-SCAN-q7 GTH-MGGA-q7
|
|
NA
|
|
|
|
Pm GTH-SCAN-q15 GTH-MGGA-q15
|
|
4 6 0 5
|
|
0.52825731095580 2 18.31515391849906 -0.49772612215829
|
|
4
|
|
0.48022552982535 2 1.26642406373714 0.98130095150689
|
|
-2.53868440839232
|
|
0.46979555979403 2 0.16947940583276 0.66106802107181
|
|
-1.56805254680832
|
|
0.47153867551117 1 -0.40643622395681
|
|
0.29293849285474 1 -19.29892726671157
|
|
|
|
Pm GTH-SCAN-q33 GTH-MGGA-q33
|
|
NA
|
|
|
|
|
|
Sm GTH-SCAN-q8 GTH-MGGA-q8
|
|
NA
|
|
|
|
Sm GTH-SCAN-q16 GTH-MGGA-q16
|
|
4 6 0 6
|
|
0.52653404731233 2 17.22697279452090 -0.53636266102443
|
|
4
|
|
0.47158177107252 2 1.69525026045789 1.03129352018611
|
|
-2.70170446147346
|
|
0.49187928286087 2 -0.08441109056724 0.46789760202714
|
|
-1.10976530213963
|
|
0.46835894369501 1 -0.42097754260001
|
|
0.28571713027001 1 -19.95901733702188
|
|
|
|
Sm GTH-SCAN-q34 GTH-MGGA-q34
|
|
NA
|
|
|
|
|
|
Eu GTH-SCAN-q9 GTH-MGGA-q9
|
|
NA
|
|
|
|
Eu GTH-SCAN-q17 GTH-MGGA-q17
|
|
4 6 0 7
|
|
0.52380602228370 2 17.42827073918176 -0.65476080210116
|
|
4
|
|
0.46095889372605 2 1.75560772227714 1.12914313606839
|
|
-2.95758641127710
|
|
0.45159856947837 2 0.56235623724195 0.90207926261563
|
|
-2.12586809448926
|
|
0.49398181359901 1 -0.38595930191681
|
|
0.27973230839820 1 -20.97466974636183
|
|
|
|
Eu GTH-SCAN-q35 GTH-MGGA-q35
|
|
NA
|
|
|
|
|
|
Gd GTH-SCAN-q10 GTH-MGGA-q10
|
|
NA
|
|
|
|
Gd GTH-SCAN-q18 GTH-MGGA-q18
|
|
4 6 0 8
|
|
0.51892463313174 2 17.53229336963887 -0.57380921049336
|
|
4
|
|
0.45724298033056 2 1.51953650619254 1.19135687283072
|
|
-3.13658135462005
|
|
0.45984026317371 2 -0.00700046589166 0.66549137381494
|
|
-1.68072894969996
|
|
0.49283435278044 1 -0.57844906516934
|
|
0.27486905388706 1 -21.95400592521245
|
|
|
|
Gd GTH-SCAN-q36 GTH-MGGA-q36
|
|
NA
|
|
|
|
|
|
Tb GTH-SCAN-q11 GTH-MGGA-q11
|
|
NA
|
|
|
|
Tb GTH-SCAN-q19 GTH-MGGA-q19
|
|
4 6 0 9
|
|
0.51109530877887 2 17.63481225439612 -0.76394342074783
|
|
4
|
|
0.44367994484355 2 1.76869406659317 1.32962210326202
|
|
-3.39789504230720
|
|
0.41431467450011 2 0.55528296147188 1.17685556181896
|
|
-2.77678989519581
|
|
0.47684148820630 1 -0.64324557006166
|
|
0.26831481264298 1 -22.90805598530437
|
|
|
|
Tb GTH-SCAN-q37 GTH-MGGA-q37
|
|
NA
|
|
|
|
|
|
Dy GTH-SCAN-q12 GTH-MGGA-q12
|
|
NA
|
|
|
|
Dy GTH-SCAN-q20 GTH-MGGA-q20
|
|
4 6 0 10
|
|
0.50891874047108 2 17.01014708874041 -0.93655538949743
|
|
4
|
|
0.43676397228105 2 2.01614331862654 1.37231952353372
|
|
-3.50680437174916
|
|
0.42326178338321 2 0.01598032100300 0.86333541464328
|
|
-2.03997136282862
|
|
0.46888316103345 1 -0.63441734447371
|
|
0.26164642381711 1 -23.92063280195019
|
|
|
|
Dy GTH-SCAN-q38 GTH-MGGA-q38
|
|
NA
|
|
|
|
|
|
Ho GTH-SCAN-q13 GTH-MGGA-q13
|
|
NA
|
|
|
|
Ho GTH-SCAN-q21 GTH-MGGA-q21
|
|
4 6 0 11
|
|
0.50704211691889 2 16.80439926060862 -1.15554389226534
|
|
4
|
|
0.42895304359711 2 2.10840634558089 1.42219649058900
|
|
-3.62401445522766
|
|
0.41257444443039 2 0.27386598836175 0.99398822257361
|
|
-2.34986029043455
|
|
0.44675313444086 1 -0.71697632023890
|
|
0.25509395616102 1 -25.19972082575081
|
|
|
|
Ho GTH-SCAN-q39 GTH-MGGA-q39
|
|
NA
|
|
|
|
|
|
Er GTH-SCAN-q14 GTH-MGGA-q14
|
|
NA
|
|
|
|
Er GTH-SCAN-q22 GTH-MGGA-q22
|
|
4 6 0 12
|
|
0.50513567058695 2 17.10608398439021 -1.41623628195302
|
|
4
|
|
0.41829535752069 2 2.19972432195135 1.54121841640327
|
|
-3.94653268011839
|
|
0.40861710125044 2 0.03888982954728 0.96870284644503
|
|
-2.29177896186103
|
|
0.42318953589479 1 -0.93218543464011
|
|
0.24927516076059 1 -26.72490034445227
|
|
|
|
Er GTH-SCAN-q40 GTH-MGGA-q40
|
|
NA
|
|
|
|
|
|
Tm GTH-SCAN-q15 GTH-MGGA-q15
|
|
NA
|
|
|
|
Tm GTH-SCAN-q23 GTH-MGGA-q23
|
|
4 6 0 13
|
|
0.49262143302017 2 17.61440415573092 -1.54677784370363
|
|
4
|
|
0.41126856714484 2 2.16833652319711 1.59600371394264
|
|
-3.95085782375044
|
|
0.39089715983286 2 -0.09926069791541 0.94100034980205
|
|
-2.22240639479810
|
|
0.38747066522454 1 -1.25080591984375
|
|
0.24250454870665 1 -28.14725399363393
|
|
|
|
Tm GTH-SCAN-q41 GTH-MGGA-q41
|
|
NA
|
|
|
|
|
|
Yb GTH-SCAN-q16 GTH-MGGA-q16
|
|
NA
|
|
|
|
Yb GTH-SCAN-q24 GTH-MGGA-q24
|
|
4 6 0 14
|
|
0.50065844629530 2 17.46892840413809 -1.76993521046685
|
|
4
|
|
0.39873654483865 2 2.16770292767464 1.85663866902803
|
|
-4.81230493951187
|
|
0.41348256743556 2 -0.91650603833006 0.69958529820001
|
|
-1.69251658566339
|
|
0.44813839880173 1 -0.90861281344108
|
|
0.23853399631468 1 -30.09989472694540
|
|
|
|
Yb GTH-SCAN-q42 GTH-MGGA-q42
|
|
NA
|
|
|
|
|
|
Lu GTH-SCAN-q17 GTH-MGGA-q17
|
|
NA
|
|
|
|
Lu GTH-SCAN-q25 GTH-MGGA-q25
|
|
4 6 1 14
|
|
0.49687414681545 2 17.24263450590224 -1.65419010020638
|
|
4
|
|
0.39162183608720 2 2.24264650637170 2.09462470216703
|
|
-5.41043140246025
|
|
0.39319968260168 2 -0.71122290815083 1.15404013724219
|
|
-2.73100560797165
|
|
0.43517280925574 1 -1.21612200603765
|
|
0.23273095318189 1 -32.02757367004946
|
|
|
|
Lu GTH-SCAN-q43 GTH-MGGA-q43
|
|
NA
|
|
|
|
Hf GTH-SCAN-q4 GTH-MGGA-q4
|
|
NA
|
|
|
|
Hf GTH-SCAN-q12 GTH-MGGA-q12
|
|
4 6 2 0
|
|
0.55679901154300 2 15.47408006679326 -2.54702140771789
|
|
3
|
|
0.29938168486456 3 -10.89972557696474 27.37263997920244 -14.96156566629152
|
|
-59.73248211809249 38.63060265988352
|
|
-30.82309707685345
|
|
0.35315034515746 2 -9.66309729678273 9.22329658688864
|
|
-10.91635342633276
|
|
0.41623221555856 2 -2.74848621869665 0.48133908147615
|
|
-0.54607086483449
|
|
|
|
Ta GTH-SCAN-q5 GTH-MGGA-q5
|
|
2 0 3 0
|
|
0.74022997518686 1 3.65755156812711
|
|
3
|
|
0.58309469361432 2 2.03175716755106 -1.17236444292595
|
|
3.07314675954311
|
|
0.78804239569682 2 0.59378731363708 -0.50065450845341
|
|
1.17092938013032
|
|
0.53509474179441 2 -2.20238943060566 0.73493503113050
|
|
-1.67873508875208
|
|
|
|
Ta GTH-SCAN-q13 GTH-MGGA-q13
|
|
4 6 3 0
|
|
0.55497889746639 2 13.37801929478030 -2.42169039261807
|
|
3
|
|
0.38537262037642 3 -4.44608304563466 4.17648942004319 1.87560512297911
|
|
-2.42243788517990 -4.84279856138194
|
|
3.84244069315429
|
|
0.35080928722575 2 -7.60729799491038 8.17895448399971
|
|
-9.67515891522088
|
|
0.41856942079848 2 -1.11370292015695 -0.87533142907556
|
|
0.99248834637793
|
|
|
|
W GTH-SCAN-q6 GTH-MGGA-q6
|
|
2 0 4 0
|
|
0.70582841038911 1 10.68005593853808
|
|
3
|
|
0.45753565793528 2 5.80379140987096 -2.07061802663695
|
|
2.68405187233769
|
|
0.72709201695502 2 1.78878930063745 -2.55402676525686
|
|
3.01762621440497
|
|
0.50164087883188 2 -10.58976663684390 6.44789397250504
|
|
-7.20160544982664
|
|
|
|
W GTH-SCAN-q14 GTH-MGGA-q14
|
|
4 6 4 0
|
|
0.54454919743470 2 13.41950505265795 -2.36862027570439
|
|
3
|
|
0.38336039617604 3 -4.14237164221241 3.83542854734846 2.23317786051954
|
|
-1.38101174514330 -5.76604827360107
|
|
4.57661007396684
|
|
0.34626006388794 2 -7.46972578382981 8.11232716386136
|
|
-9.59646494141611
|
|
0.41236265193980 2 -0.95464284783816 -1.06745401648634
|
|
1.21037681320121
|
|
|
|
Re GTH-SCAN-q7 GTH-MGGA-q7
|
|
2 0 5 0
|
|
0.69057760792644 1 8.20692639150030
|
|
3
|
|
0.50824209297927 2 2.24176561844730 -1.36659456570691
|
|
3.62977620150381
|
|
0.74673362345684 2 0.49748722843166 -0.39095042071372
|
|
0.98643443661940
|
|
0.50087945415533 2 -3.69371693266674 0.83544072940421
|
|
-1.90390786142430
|
|
|
|
Re GTH-SCAN-q15 GTH-MGGA-q15
|
|
4 6 5 0
|
|
0.53353615897856 2 13.45407369989064 -2.35829599234638
|
|
3
|
|
0.38122940507389 3 -3.70428432021459 3.15477898935998 2.85593315924222
|
|
0.53282723232919 -7.37399484698812
|
|
5.85121575075904
|
|
0.34517060298444 2 -7.06279216850277 7.56676127466667
|
|
-8.93296176162084
|
|
0.40220538565052 2 -0.90010684262317 -1.14916901761712
|
|
1.30266479606822
|
|
|
|
Os GTH-SCAN-q8 GTH-MGGA-q8
|
|
2 0 6 0
|
|
0.64148681481173 1 10.67947834075125
|
|
3
|
|
0.52028374484434 2 2.32017574547434 -1.08870740528209
|
|
2.89841003900423
|
|
0.70479356771912 2 0.44618465080409 -0.59559990061977
|
|
1.34719759942689
|
|
0.47461366032689 2 -4.55237344919386 0.72115603650042
|
|
-1.63805972491073
|
|
|
|
Os GTH-SCAN-q16 GTH-MGGA-q16
|
|
4 6 6 0
|
|
0.52392515598121 2 13.45330633023106 -2.34202190813853
|
|
3
|
|
0.38009733283569 3 -3.26824842264577 2.36003411502993 3.61101681649151
|
|
2.79554553839561 -9.32361915942697
|
|
7.40034468926884
|
|
0.34378989969654 2 -6.89393191538512 7.52931886529546
|
|
-8.86884233116129
|
|
0.39311928617118 2 -0.94267425553025 -1.08157032382205
|
|
1.22579586656822
|
|
|
|
Ir GTH-SCAN-q9 GTH-MGGA-q9
|
|
2 0 7 0
|
|
0.64041068586981 1 10.67178383828853
|
|
3
|
|
0.51263543042402 2 2.51747932477872 -1.08870663800793
|
|
2.95354320415143
|
|
0.69109270733595 2 0.46219671454750 -0.55130307748400
|
|
1.31575948520618
|
|
0.46909173685486 2 -4.54620183851977 0.72115637667897
|
|
-1.67540148695866
|
|
|
|
Ir GTH-SCAN-q17 GTH-MGGA-q17
|
|
4 6 7 0
|
|
0.51325965740565 2 13.38035580475514 -2.41647105060413
|
|
3
|
|
0.37985905975240 3 -2.53425695097328 1.05517540729797 4.67506860970115
|
|
6.23831599842745 -12.07095742921281
|
|
9.58004259658097
|
|
0.33756234588193 2 -6.51016635227749 7.35318511524433
|
|
-8.67197793887544
|
|
0.37915363659728 2 -0.85598660597592 -1.17534839716837
|
|
1.33083468961731
|
|
|
|
Pt GTH-SCAN-q10 GTH-MGGA-q10
|
|
1 0 9 0
|
|
0.61691537619870 1 11.11204415346701
|
|
3
|
|
0.54327031343999 2 2.44777242620634 -1.02259784226066
|
|
2.71147380333368
|
|
0.66558297880387 2 0.41145939627285 -0.69557521429949
|
|
1.64772058722063
|
|
0.45036971298498 2 -4.55340099848530 0.92707010661899
|
|
-2.08445816273047
|
|
|
|
Pt GTH-SCAN-q18 GTH-MGGA-q18
|
|
3 6 9 0
|
|
0.50369374851507 2 8.81185028932735 -0.30251918166958
|
|
3
|
|
0.29210327090874 3 -5.97871808320942 24.21289965999992 -13.78967804212236
|
|
-53.70614143772617 35.60479895361355
|
|
-28.25714335205932
|
|
0.36685767839479 3 -6.66258895897359 7.17066020916068 0.76690369999558
|
|
-7.20745182660050 -1.81482537999368
|
|
1.31048529074392
|
|
0.34320902925873 2 -8.58947776953127 9.41012199999454
|
|
-10.68017838627506
|
|
|
|
Au GTH-SCAN-q11 GTH-MGGA-q11
|
|
1 0 10 0
|
|
0.58869071796025 1 11.73730209000661
|
|
3
|
|
0.53503557083235 2 2.71170826673828 -1.04613409420895
|
|
2.90837665631278
|
|
0.63547631782614 2 0.43408097045237 -0.86957317161422
|
|
2.07632473239417
|
|
0.43680498348431 2 -4.70017425457052 0.72777090118137
|
|
-1.70464419029238
|
|
|
|
Au GTH-SCAN-q19 GTH-MGGA-q19
|
|
3 6 10 0
|
|
0.48769219491242 2 8.00012639264577 0.39527488908544
|
|
3
|
|
0.28787484489410 3 -6.04321398399328 26.10502376892614 -15.17622051290466
|
|
-58.40432210251190 39.18482985619110
|
|
-31.08719941661209
|
|
0.36575913812598 3 -5.85903434689022 4.73144490083833 2.92710627135590
|
|
-0.72517774891052 -6.92679630468182
|
|
4.89973164744140
|
|
0.34835474713762 2 -8.80463206368907 9.49191508268646
|
|
-10.78075281613139
|
|
|
|
Hg GTH-SCAN-q12 GTH-MGGA-q12
|
|
2 0 10 0
|
|
0.56731404901893 1 8.51097635053330
|
|
3
|
|
0.53318985086523 2 7.46966065831776 -2.96994077314363
|
|
3.85808943133585
|
|
0.63684155971912 2 3.57518417498281 -1.72297117252412
|
|
2.03864946366948
|
|
0.40799533820692 2 -8.61384444063785 5.00756080998050
|
|
-5.67822576862248
|
|
|
|
Hg GTH-SCAN-q20 GTH-MGGA-q20
|
|
4 6 10 0
|
|
0.49382936915418 2 7.14000787872537 0.45955487703568
|
|
3
|
|
0.29031098035191 3 -5.78961952056910 26.10501825625909 -15.17621364577475
|
|
-58.38986540187874 39.18481671900480
|
|
-31.25754977043387
|
|
0.36571797087402 3 -5.89430467568131 4.73148318335506 2.92707934980281
|
|
-0.70470526629558 -6.92678065319000
|
|
4.85689744540969
|
|
0.35433969704776 2 -8.72559651593240 9.49191369982618
|
|
-10.76234521417668
|
|
|
|
Tl GTH-SCAN-q3 GTH-MGGA-q3
|
|
2 1 0 0
|
|
0.63152427767790 1 -1.28319526319998
|
|
3
|
|
0.75426095900423 3 1.85106410674505 0.11761530046940 -0.19062740454433
|
|
-0.29953656589393 0.49219608463650
|
|
-0.77288840312871
|
|
0.90281978163949 2 0.73963340907695 0.24793525301169
|
|
-0.57346996429760
|
|
1.06225645174850 1 0.33176940358123
|
|
|
|
Tl GTH-SCAN-q13 GTH-MGGA-q13
|
|
2 1 10 0
|
|
0.55325008812311 1 12.28190881852818
|
|
3
|
|
0.51374273312382 2 7.22561656421948 -2.86300848107439
|
|
3.72135748660613
|
|
0.57563528795873 2 4.82361522666976 -3.67332297225501
|
|
4.35864954614356
|
|
0.39619484798856 2 -11.04770435198376 6.42159205280044
|
|
-7.28147946015640
|
|
|
|
Tl GTH-SCAN-q21 GTH-MGGA-q21
|
|
4 7 10 0
|
|
0.48577474664715 2 7.16195935175582 0.46045239517458
|
|
3
|
|
0.28680617296362 3 -5.74923356440729 26.10502944981589 -15.17622248524929
|
|
-58.38202448663104 39.18480947038177
|
|
-31.30682912627588
|
|
0.36999377852693 3 -5.92654492738632 4.73149465906741 2.92706617638444
|
|
-0.69148060165915 -6.92676920045836
|
|
4.86973765206206
|
|
0.35116909240335 2 -8.71785708728703 9.49190847858756
|
|
-10.79169298556124
|
|
|
|
Pb GTH-SCAN-q4 GTH-MGGA-q4
|
|
2 2 0 0
|
|
0.62970436462638 1 0.78032753890672
|
|
3
|
|
0.70088615490685 3 1.98546178459867 0.06388754185254 -0.19665758337124
|
|
-0.17717114528902 0.50776910496294
|
|
-0.77938357556003
|
|
0.85306861820247 2 0.84169499037606 0.22860125386457
|
|
-0.53267197410140
|
|
0.97208943197069 1 0.45393583641003
|
|
|
|
Pb GTH-SCAN-q14 GTH-MGGA-q14
|
|
2 2 10 0
|
|
0.53229349882102 1 12.54390274012713
|
|
3
|
|
0.49575263490205 2 8.44870536419466 -3.44005548289140
|
|
4.44558137771294
|
|
0.56847411477508 2 5.01751056279753 -2.89639794602300
|
|
3.41871035677377
|
|
0.40713144505339 2 -6.83977685618024 1.83782664650287
|
|
-2.08418768302402
|
|
|
|
Pb GTH-SCAN-q22 GTH-MGGA-q22
|
|
4 8 10 0
|
|
0.47772419152531 2 7.17847031512529 0.43721456753758
|
|
3
|
|
0.28504749499117 3 -5.76693586855191 26.10502295182792 -15.17620973158239
|
|
-58.36429558239379 39.18480620668289
|
|
-31.34568764605958
|
|
0.37068551678997 3 -5.91248522148638 4.73149188860753 2.92706825994288
|
|
-0.70216651438546 -6.92676802566709
|
|
4.88185617930509
|
|
0.35016313054057 2 -8.71670931826267 9.49191136932848
|
|
-10.78825407237986
|
|
|
|
Bi GTH-SCAN-q5 GTH-MGGA-q5
|
|
2 3 0 0
|
|
0.61658158148056 1 6.69269829948320
|
|
3
|
|
0.67933897888214 3 1.37752973866769 0.19895478036263 -0.11491931995202
|
|
-0.49284543743024 0.29671926755964
|
|
-0.46133561444781
|
|
0.80099477375144 2 0.65258496869605 0.17027017977770
|
|
-0.37496256056603
|
|
0.93476794276112 1 0.27351376564006
|
|
|
|
Bi GTH-SCAN-q15 GTH-MGGA-q15
|
|
2 3 10 0
|
|
0.51046421620475 1 13.35919209053236
|
|
3
|
|
0.48121968749020 2 9.54905305123498 -3.94511374876850
|
|
5.09235749630730
|
|
0.54899204921359 2 5.63666723767337 -3.17713870855936
|
|
3.75765340538138
|
|
0.40024508014750 2 -6.02006883784915 0.92523551832644
|
|
-1.04862552806090
|
|
|
|
Bi GTH-SCAN-q23 GTH-MGGA-q23
|
|
4 9 10 0
|
|
0.46825351841932 2 7.16605873003218 0.45597207898924
|
|
3
|
|
0.28280713485593 3 -5.76672367537778 26.10501761356083 -15.17620866096991
|
|
-58.39055545037753 39.18480694235685
|
|
-31.34247753892185
|
|
0.37292763838568 3 -5.89674097890689 4.73149195995497 2.92707002106531
|
|
-0.69614846402099 -6.92677426136704
|
|
4.87859536098374
|
|
0.35316747458364 2 -8.69889894489767 9.49191211399932
|
|
-10.77882706019789
|
|
|
|
Po GTH-SCAN-q6 GTH-MGGA-q6
|
|
2 4 0 0
|
|
0.59169940875014 1 8.12418515354568
|
|
3
|
|
0.80444211128777 3 0.32640403260312 0.10539920824264 0.52809490492417
|
|
0.72286308113169 -1.36353392983982
|
|
1.08199923466171
|
|
0.81539884895088 2 0.13566293889939 0.37530257947171
|
|
-0.44453483368310
|
|
0.88884783465779 1 0.34680926724182
|
|
|
|
Po GTH-SCAN-q16 GTH-MGGA-q16
|
|
2 4 10 0
|
|
0.49643263804237 3 12.96214898743087 0.32905385927588 -0.09731553214765
|
|
3
|
|
0.47890591841259 2 9.30854311727499 -3.94512029532912
|
|
5.12246039972576
|
|
0.54149806373376 2 5.76019608048410 -3.17707758241093
|
|
3.73500381450121
|
|
0.38432315211426 2 -6.12255815687768 0.92523270804374
|
|
-1.05895315729582
|
|
|
|
Po GTH-SCAN-q24 GTH-MGGA-q24
|
|
4 10 10 0
|
|
0.45902452193682 2 7.28151583026843 0.30540271741063
|
|
3
|
|
0.28006888773264 3 -5.90864444592785 26.10502268121570 -15.17621000744003
|
|
-58.39222164856734 39.18480660633013
|
|
-31.36088915599935
|
|
0.35997066687257 3 -5.84239077242030 4.73149002436867 2.92707182792688
|
|
-0.69701754995282 -6.92677369988906
|
|
4.85417395877781
|
|
0.35395553031436 2 -8.78034895300128 9.49191248344017
|
|
-10.77053266018237
|
|
|
|
At GTH-SCAN-q7 GTH-MGGA-q7
|
|
2 5 0 0
|
|
0.57899534473983 1 14.19325723523984
|
|
3
|
|
0.67320010369725 3 -0.37881330561290 0.66112687009856 0.27884886478596
|
|
-0.38925586076626 -0.71998608990473
|
|
0.57140511395210
|
|
0.64869629678852 2 0.24060609164322 0.32622809305145
|
|
-0.39463032697485
|
|
0.85317690402220 1 0.36323594980322
|
|
|
|
At GTH-SCAN-q17 GTH-MGGA-q17
|
|
2 5 10 0
|
|
0.49715083789927 3 13.04653800010554 0.40054019413768 -0.09944752770213
|
|
3
|
|
0.46524736823186 2 9.28897731103590 -3.94511904185517
|
|
5.11923079890579
|
|
0.52721636708579 2 5.78566940598575 -3.17707664105262
|
|
3.75555864383432
|
|
0.38811403720038 2 -6.16917597337991 0.92523269697729
|
|
-1.05615018626422
|
|
|
|
At GTH-SCAN-q25 GTH-MGGA-q25
|
|
4 11 10 0
|
|
0.45203352712252 2 7.26997470314906 0.24215553495711
|
|
3
|
|
0.27643867537172 3 -5.87326838435054 26.10502820210140 -15.17621756920536
|
|
-58.39108854365154 39.18481146047162
|
|
-31.49587478382336
|
|
0.36063913127213 3 -5.88798166402627 4.73149193196076 2.92707126183301
|
|
-0.69886547788470 -6.92677690607329
|
|
4.80649494690296
|
|
0.35649087203501 2 -8.76010464379653 9.49191220231676
|
|
-10.87689691382422
|
|
|
|
Rn GTH-SCAN-q8 GTH-MGGA-q8
|
|
2 6 0 0
|
|
0.56959378437815 1 16.17184530198749
|
|
3
|
|
0.63645261445487 3 -0.58161231964873 0.80312913897933 0.29738558656390
|
|
-0.55308541302676 -0.76784728697418
|
|
0.60945561130858
|
|
0.64840664624881 2 0.11356012260837 0.30517335343542
|
|
-0.36388704361521
|
|
0.80351565159458 1 0.49271853516042
|
|
|
|
Rn GTH-SCAN-q18 GTH-MGGA-q18
|
|
2 6 10 0
|
|
0.50590801085340 3 13.10902653335032 0.16870573426918 -0.22228164323012
|
|
3
|
|
0.46681949406997 2 9.39793421398754 -3.94511973916101
|
|
5.00275388955510
|
|
0.52858350149197 2 5.75092884860063 -3.17707713762872
|
|
3.69081365043238
|
|
0.39029394806277 2 -6.02735036801469 0.92523289373261
|
|
-1.05674724503670
|
|
|
|
Rn GTH-SCAN-q26 GTH-MGGA-q26
|
|
4 12 10 0
|
|
0.44161406873640 2 7.24823477367077 0.22724618686088
|
|
3
|
|
0.27194245874441 3 -5.83860866603572 26.10503894936442 -15.17622130434649
|
|
-58.40242101182506 39.18481762138212
|
|
-31.52343299934067
|
|
0.36637739559301 3 -5.80734453831938 4.73149316988407 2.92707098201645
|
|
-0.71653299983603 -6.92677758778279
|
|
4.71886789252062
|
|
0.37101461363853 2 -8.78293417577731 9.49191230610775
|
|
-10.93092292075056
|
|
|
|
|
|
|
|
################################################################################
|
|
#
|
|
# GTH Pseudopotentials optimized for PBE0
|
|
#
|
|
# &METHOD
|
|
# METHOD_TYPE KOHN-SHAM
|
|
# RELATIVISTIC DKH(3)
|
|
# &XC
|
|
# &XC_FUNCTIONAL PBE0
|
|
# &END XC_FUNCTIONAL
|
|
# &END XC
|
|
# &END METHOD
|
|
#
|
|
# &POTENTIAL
|
|
# CONFINEMENT_TYPE BARRIER
|
|
# CONFINEMENT 200. 4.0 12.0
|
|
# &END POTENTIAL
|
|
#
|
|
# &POWELL
|
|
# WEIGHT_PSIR0 0.0
|
|
# TARGET_POT_SEMICORE [eV] 0.003000
|
|
# TARGET_POT_VALENCE [eV] 0.000300
|
|
# TARGET_POT_VIRTUAL [eV] 0.003000
|
|
# &END
|
|
#
|
|
# Pseudopotential form
|
|
#
|
|
# Atom Zcore Zval NC NPS NPP NPD NPF
|
|
# 1 H 0 1 2 0 0 0 0
|
|
# 2 He 0 2 2 0 0 0 0
|
|
# 3 Li 2 1 2 1 1 0 0
|
|
# 0 3 4 0 0 0 0
|
|
# 4 Be 2 2 2 1 1 0 0
|
|
# 0 4 4 0 0 0 0
|
|
# 5 B 2 3 2 1 0 0 0
|
|
# 6 C 2 4 2 1 0 0 0
|
|
# 7 N 2 5 2 1 0 0 0
|
|
# 8 O 2 6 2 1 0 0 0
|
|
# 9 F 2 7 2 1 0 0 0
|
|
# 10 Ne 2 8 3 2 1 0 0
|
|
# 11 Na 10 1 1 2 1 0 0
|
|
# 2 9 3 1 1 0 0
|
|
# 12 Mg 10 2 1 2 1 0 0
|
|
# 2 10 3 1 1 0 0
|
|
# 13 Al 10 3 2 2 1 0 0
|
|
# 14 Si 10 4 2 2 1 0 0
|
|
# 15 P 10 5 1 2 1 0 0
|
|
# 16 S 10 6 1 2 1 0 0
|
|
# 17 Cl 10 7 1 2 1 0 0
|
|
# 18 Ar 10 8 2 2 1 0 0
|
|
# 19 K 18 1 1 3 2 1 0
|
|
# 10 9 3 2 2 0 0
|
|
# 20 Ca 18 2 1 3 2 1 0
|
|
# 10 10 2 2 2 1 0
|
|
# 21 Sc 18 3 1 3 2 1 0
|
|
# 10 11 2 2 2 1 0
|
|
# 22 Ti 18 4 0 3 2 1 0
|
|
# 10 12 2 2 2 1 0
|
|
# 23 V 18 5 0 3 2 1 0
|
|
# 10 13 2 2 2 1 0
|
|
# 24 Cr 18 6 0 3 2 1 0
|
|
# 10 14 2 2 2 1 0
|
|
# 25 Mn 18 7 0 3 2 1 0
|
|
# 10 15 2 2 2 1 0
|
|
# 26 Fe 18 8 1 3 2 1 0
|
|
# 10 16 2 2 2 1 0
|
|
# 27 Co 18 9 1 3 2 1 0
|
|
# 10 17 2 2 2 1 0
|
|
# 28 Ni 18 10 1 3 2 1 0
|
|
# 10 18 2 2 2 1 0
|
|
# 29 Cu 28 1 1 3 2 1 0
|
|
# 18 11 0 3 2 1 0
|
|
# 10 19 2 2 2 1 0
|
|
# 30 Zn 28 2 1 3 2 1 0
|
|
# 18 12 0 3 2 1 0
|
|
# 10 20 2 2 2 1 0
|
|
# 31 Ga 28 3 0 3 2 1 0
|
|
# 18 13 2 3 2 1 0
|
|
# 10 21 3 2 2 1 0
|
|
# 32 Ge 28 4 0 3 2 1 0
|
|
# 18 14 0 3 2 1 0
|
|
# 10 22 2 2 2 1 0
|
|
# 33 As 28 5 0 3 2 1 0
|
|
# 18 15 0 3 2 1 0
|
|
# 10 23 2 2 2 1 0
|
|
# 34 Se 28 6 2 3 2 1 0
|
|
# 18 16 0 3 2 1 0
|
|
# 10 24 2 2 2 1 0
|
|
# 35 Br 28 7 1 3 2 1 0
|
|
# 18 17 0 3 2 1 0
|
|
# 10 25 2 2 2 1 0
|
|
# 36 Kr 28 8 0 3 2 1 0
|
|
# 18 18 1 3 2 1 0
|
|
# 10 26 2 2 2 1 0
|
|
# 37 Rb 36 1 2 3 2 1 0
|
|
# 28 9 2 2 2 1 0
|
|
# 38 Sr 36 2 2 3 2 1 0
|
|
# 28 10 2 2 2 1 0
|
|
# 39 Y 36 3 2 3 2 2 0
|
|
# 28 11 3 2 2 2 0
|
|
# 40 Zr 36 4 2 3 2 2 0
|
|
# 28 12 3 2 2 2 0
|
|
# 41 Nb 36 5 2 2 2 2 0
|
|
# 28 13 2 2 2 2 0
|
|
# 42 Mo 36 6 2 2 2 2 0
|
|
# 28 14 2 2 2 2 0
|
|
# 43 Tc 36 7 2 2 2 2 0
|
|
# 28 15 2 2 2 2 0
|
|
# 44 Ru 36 8 1 2 2 2 0
|
|
# 28 16 2 2 2 2 0
|
|
# 45 Rh 36 9 1 2 2 2 0
|
|
# 28 17 2 2 2 2 0
|
|
# 46 Pd 36 10 1 2 2 2 0
|
|
# 28 18 2 2 2 2 0
|
|
# 47 Ag 46 1 1 3 2 1 0
|
|
# 36 11 1 3 2 2 0
|
|
# 28 19 3 2 2 2 0
|
|
# 48 Cd 46 2 1 3 2 1 0
|
|
# 36 12 1 3 2 2 0
|
|
# 28 20 3 2 2 2 0
|
|
# 49 In 46 3 1 3 2 1 0
|
|
# 36 13 1 3 2 2 0
|
|
# 28 21 3 2 2 2 0
|
|
# 50 Sn 46 4 1 3 2 1 0
|
|
# 36 14 1 3 2 2 0
|
|
# 28 22 3 2 2 2 0
|
|
# 51 Sb 46 5 2 3 2 1 0
|
|
# 36 15 1 3 2 2 0
|
|
# 28 23 3 2 2 2 0
|
|
# 52 Te 46 6 2 3 2 1 0
|
|
# 36 16 1 3 2 2 0
|
|
# 28 24 3 2 2 2 0
|
|
# 53 I 46 7 1 3 2 1 0
|
|
# 36 17 1 3 2 2 0
|
|
# 28 25 3 2 2 2 0
|
|
# 54 Xe 46 8 1 3 2 1 0
|
|
# 36 18 1 3 2 2 0
|
|
# 28 26 3 2 2 2 0
|
|
# 55 Cs 54 1 0 3 2 1 0
|
|
# 46 9 2 2 2 1 1
|
|
# 56 Ba 54 2 1 3 2 1 0
|
|
# 46 10 3 2 2 1 1
|
|
# 57 La 54 3
|
|
# 46 11 3 2 2 1 1
|
|
# 28 29
|
|
# 58 Ce 54 4
|
|
# 46 12 2 2 2 1 1
|
|
# 28 30 2 2 3 1 1
|
|
# 59 Pr 54 5
|
|
# 46 13 2 2 2 1 1
|
|
# 28 31
|
|
# 60 Nd 54 6
|
|
# 46 14 2 2 2 1 1
|
|
# 28 32
|
|
# 61 Pm 54 7
|
|
# 46 15 2 2 2 1 1
|
|
# 28 33
|
|
# 62 Sm 54 8
|
|
# 46 16 2 2 2 1 1
|
|
# 28 34
|
|
# 63 Eu 54 9
|
|
# 46 17 2 2 2 1 1
|
|
# 28 35
|
|
# 64 Gd 54 10
|
|
# 46 18 2 2 2 1 1
|
|
# 28 36
|
|
# 65 Tb 54 11
|
|
# 46 19 2 2 2 1 1
|
|
# 28 37
|
|
# 66 Dy 54 12
|
|
# 46 20 2 2 2 1 1
|
|
# 28 38
|
|
# 67 Ho 54 13
|
|
# 46 21 2 2 2 1 1
|
|
# 28 39
|
|
# 68 Er 54 14
|
|
# 46 22 2 2 2 1 1
|
|
# 28 40
|
|
# 69 Tm 54 15
|
|
# 46 23 2 2 2 1 1
|
|
# 28 41
|
|
# 70 Yb 54 16
|
|
# 46 24 2 2 2 1 1
|
|
# 28 42
|
|
# 71 Lu 54 17
|
|
# 46 25 2 2 2 1 1
|
|
# 28 43
|
|
# 72 Hf 68 4
|
|
# 60 12 2 3 2 2 0
|
|
# 73 Ta 68 5 1 2 2 2 0
|
|
# 60 13 2 3 2 2 0
|
|
# 74 W 68 6 1 2 2 2 0
|
|
# 60 14 2 3 2 2 0
|
|
# 75 Re 68 7 1 2 2 2 0
|
|
# 60 15 2 3 2 2 0
|
|
# 76 Os 68 8 1 2 2 2 0
|
|
# 60 16 2 3 2 2 0
|
|
# 77 Ir 68 9 1 2 2 2 0
|
|
# 60 17 2 3 2 2 0
|
|
# 78 Pt 68 10 1 2 2 2 0
|
|
# 60 18 2 3 2 2 0
|
|
# 79 Au 78 1 2 3 3 0 0
|
|
# 68 11 1 2 2 2 0
|
|
# 60 19 2 3 3 2 0
|
|
# 80 Hg 78 2 1 3 2 1 0
|
|
# 68 12 1 2 2 2 0
|
|
# 60 20 2 3 3 2 0
|
|
# 81 Tl 78 3 1 3 2 1 0
|
|
# 68 13 1 2 2 2 0
|
|
# 60 21 2 3 3 2 0
|
|
# 82 Pb 78 4 1 3 2 1 0
|
|
# 68 14 2 2 2 2 0
|
|
# 60 22 2 3 3 2 0
|
|
# 83 Bi 78 5 1 3 2 1 0
|
|
# 68 15 3 2 2 2 0
|
|
# 60 23 2 3 3 2 0
|
|
# 84 Po 78 6 2 3 2 1 0
|
|
# 68 16 3 2 2 2 0
|
|
# 60 24 2 3 3 2 0
|
|
# 85 At 78 7 1 3 2 1 0
|
|
# 68 17 3 2 2 2 0
|
|
# 60 25 2 3 3 2 0
|
|
# 86 Rn 78 8 1 3 2 1 0
|
|
# 68 18 3 2 2 2 0
|
|
# 60 26 2 3 3 2 0
|
|
#
|
|
#
|
|
# Current maximal deviations [eV]
|
|
#
|
|
# Atom Q SC VA U1
|
|
# 1 H 1 == -0.000079 0.000074 *****
|
|
# 0.000182
|
|
# 2 He 2 == -0.000267 0.000094 *****
|
|
# 0.000274
|
|
# 3 Li 1 == 0.000300 -0.003000 *****
|
|
# -0.002617
|
|
# 0.002054
|
|
# 3 Li 3 0.002271 -0.000165 -0.000394 *****
|
|
# 0.000285
|
|
# 0.000247
|
|
# 4 Be 2 == 0.000300 -0.003269 *****
|
|
# 0.001647
|
|
# 0.000989
|
|
# 4 Be 4 -0.001114 -0.000190 0.000051 *****
|
|
# 0.002368
|
|
# 0.000077
|
|
# 5 B 3 == 0.000070 -0.000797 *****
|
|
# 0.000269 0.000496
|
|
# -0.000082
|
|
# 6 C 4 == 0.000095 -0.000939 *****
|
|
# 0.000096 -0.000058
|
|
# 0.000435
|
|
# 7 N 5 == 0.000227 -0.000477 *****
|
|
# 0.000099 0.000156
|
|
# -0.000104
|
|
# 8 O 6 == 0.000245 -0.000306 *****
|
|
# 0.000280 0.000098
|
|
# 0.000137
|
|
# 9 F 7 == -0.000024 0.000581 *****
|
|
# 0.000086 0.000629
|
|
# -0.001079
|
|
# 10 Ne 8 == 0.000084 0.000518 *****
|
|
# 0.000297 0.000113
|
|
# 0.000360
|
|
|
|
# 11 Na 1 == -0.000385 0.026817 ****
|
|
# -0.002998
|
|
# -0.013650
|
|
# 11 Na 9 -0.002999 0.000299 0.000449 ****
|
|
# 0.002877 -0.003013
|
|
# -0.000005
|
|
# 12 Mg 2 == 0.000340 -0.016184 ****
|
|
# 0.003003
|
|
# 0.012770
|
|
# 12 Mg 10 -0.003006 0.000281 0.000078 ****
|
|
# 0.003007 -0.003304
|
|
# 0.000095
|
|
# 13 Al 3 == 0.000383 -0.0-7049 **
|
|
# 0.000406 -0.011027
|
|
# 0.005102
|
|
# 14 Si 4 == 0.000315 -0.006977 **
|
|
# 0.000328 -0.004060
|
|
# 0.003694
|
|
# 15 P 5 == 0.000306 -0.006590 **
|
|
# 0.000296 -0.004247
|
|
# 0.003638
|
|
# 16 S 6 == 0.000274 -0.006104 ****
|
|
# 0.000110 -0.001877
|
|
# -0.000095
|
|
# 17 Cl 7 == 0.000278 -0.005328 ****
|
|
# 0.000317 -0.001324
|
|
# -0.001693
|
|
# 18 Ar 8 == 0.000308 -0.005344 ****
|
|
# -0.000276 -0.001450
|
|
# -0.001307
|
|
# 19 K 1 == 0.000330 0.066885 ****
|
|
# -0.022629
|
|
# 0.253242
|
|
# 19 K 9 0.000291 0.000300 -0.004291 ****
|
|
# 0.001706 0.001177
|
|
# 0.000577
|
|
# 20 Ca 2 == -0.000413 0.044289 *
|
|
# -0.002814
|
|
# -0.002994
|
|
# 20 Ca 10 -0.003452 0.000339 0.004415 *
|
|
# 0.003185 -0.010806
|
|
# 21 Sc 3 == -0.000483 0.028771 *
|
|
# -0.000342 -0.002994
|
|
# 0.006830
|
|
# 21 Sc 11 -0.008451 0.000961 -0.006655 *
|
|
# 0.005026 0.000425 0.004022
|
|
# 0.004074
|
|
# 22 Ti 4 == -0.000358 0.019412 *
|
|
# -0.000332 -0.003387
|
|
# 0.001839
|
|
# 22 Ti 12 -0.009953 0.001332 -0.001430 *
|
|
# 0.005250 0.000534 0.066246
|
|
# 0.004397
|
|
# 23 V 5 == -0.000325 0.005730 *
|
|
# -0.000308 -0.004028
|
|
# 0.002874
|
|
# 23 V 13 -0.009869 0.001372 -0.001399 *
|
|
# 0.006187 0.000574 0.054127
|
|
# 0.003164
|
|
# 24 Cr 6 == -0.000338 -0.001578 *
|
|
# -0.000304 0.003373
|
|
# 0.007050
|
|
# 24 Cr 14 -0.011607 0.001674 -0.002016 *
|
|
# 0.007330 0.000600 0.071367
|
|
# 0.003597
|
|
# 25 Mn 7 == -0.000354 0.009827 *
|
|
# -0.000312 -0.002934
|
|
# -0.000303
|
|
# 25 Mn 15 -0.009553 0.001536 -0.000551 *
|
|
# 0.005229 0.000616 0.055041
|
|
# 0.001822
|
|
# 26 Fe 8 == -0.000504 0.004996 *
|
|
# -0.000352 -0.005435
|
|
# 0.000417
|
|
# 26 Fe 16 -0.004833 0.000613 0.000613 *
|
|
# 0.003595 0.000368 0.015586
|
|
# 0.001281
|
|
# 27 Co 9 == -0.000319 0.008725 *
|
|
# -0.000307 -0.002813
|
|
# 0.001687
|
|
# 27 Co 17 -0.004721 0.000665 0.000286 *
|
|
# 0.003728 0.000392 0.021624
|
|
# 0.001000
|
|
# 28 Ni 10 == -0.000309 0.005117 *
|
|
# -0.000301 -0.002992
|
|
# 0.000441
|
|
# 28 Ni 18 -0.005513 0.000784 -0.000854 *
|
|
# 0.003521 0.000388 0.017120
|
|
# 0.001358
|
|
# 29 Cu 1 == -0.000354 -0.001128 *
|
|
# -0.883919
|
|
# 0.007753
|
|
# 29 Cu 11 == -0.000356 -0.003956 *
|
|
# -0.000309 0.002971
|
|
# 0.005224
|
|
# 29 Cu 19 -0.003977 0.000417 -0.001045 *
|
|
# 0.003529 0.000319 0.000617
|
|
# 0.001789
|
|
# 30 Zn 2 == -0.000057 0.010936 *
|
|
# 0.002906
|
|
# 0.002412
|
|
# 30 Zn 12 == -0.000390 -0.003410 *
|
|
# -0.000318 0.001956
|
|
# 0.003703
|
|
# 30 Zn 20 -0.003838 0.000478 -0.000168 *
|
|
# 0.003301 0.000342 0.007996
|
|
# 0.000907
|
|
# 31 Ga 3 == -0.000247 -0.005862 *
|
|
# -0.000312 -0.002462
|
|
# 0.000215
|
|
# 31 Ga 13 0.002940 0.000310 -0.003193 *
|
|
# 0.000325 0.000958
|
|
# 0.003267
|
|
# 31 Ga 21 -0.004021 0.000802 -0.000150 *
|
|
# -0.004016 0.001502 0.003913
|
|
# 0.002552
|
|
# 32 Ge 4 == 0.000314 -0.004315 *
|
|
# 0.000326 -0.006411
|
|
# 0.002586
|
|
# 32 Ge 14 0.007277 0.000532 -0.006949 *
|
|
# 0.001151 -0.013744
|
|
# 0.027354
|
|
# 32 Ge 22 -0.006528 0.000802 -0.005377 *
|
|
# -0.005008 0.002313 0.001290
|
|
# 0.008922
|
|
# 33 As 5 == 0.000304 -0.009529 *
|
|
# 0.000311 -0.007238
|
|
# 0.002508
|
|
# 33 As 15 0.003837 0.000435 -0.003100 *
|
|
# 0.000793 -0.019526
|
|
# 0.056403
|
|
# 33 As 23 -0.003822 0.000451 -0.015342 *
|
|
# -0.003836 0.001062 -0.001265
|
|
# 0.021080
|
|
# 34 Se 6 == 0.000306 -0.009876 *
|
|
# 0.000310 -0.004722
|
|
# 0.001943
|
|
# 34 Se 16 0.003381 0.000348 -0.013598 *
|
|
# 0.000625 -0.030949
|
|
# 0.113458
|
|
# 34 Se 24 -0.002595 0.000519 -0.025412 *
|
|
# -0.006557 0.002001 -0.001372
|
|
# 0.036767
|
|
# 35 Br 7 == 0.000298 -0.016801 *
|
|
# 0.000306 -0.002946
|
|
# 0.002023
|
|
# 35 Br 17 0.003263 0.000349 -0.018077 *
|
|
# 0.000668 -0.033373
|
|
# 0.156224
|
|
# 35 Br 25 -0.004470 0.000514 -0.057728 *
|
|
# -0.006189 0.001909 -0.001686
|
|
# 0.046502
|
|
# 36 Kr 8 == 0.000277 -0.017155 *
|
|
# 0.000233 -0.002558
|
|
# 0.002486
|
|
# 36 Kr 18 0.003998 0.000413 -0.053304 *
|
|
# 0.001263 -0.024153
|
|
# 0.137859
|
|
# 36 Kr 26 0.007411 -0.000284 -0.021501 *
|
|
# 0.002027 -0.000864 -0.010729
|
|
# 0.084699
|
|
# 37 Rb 1 == 0.000323 -0.002641
|
|
# -0.002840
|
|
# -0.001891
|
|
# 37 Rb 9 -0.008388 0.000790 0.000066
|
|
# 0.007246 0.001147
|
|
# 0.001123
|
|
# 38 Sr 2 == -0.000342 0.017220
|
|
# -0.002851
|
|
# -0.001431
|
|
# 38 Sr 10 -0.003640 0.000360 -0.001810
|
|
# 0.003292 0.000325
|
|
# 0.002453
|
|
# 39 Y 3 == -0.000628 -0.052196
|
|
# -0.000494 -0.005344
|
|
# 0.036977
|
|
# 39 Y 11 -0.008187 0.001007 -0.000805
|
|
# 0.006409 0.000460 -0.002724
|
|
# 0.010329
|
|
# 40 Zr 4 == -0.000396 -0.023480
|
|
# -0.000349 -0.004677
|
|
# 0.007556
|
|
# 40 Zr 12 -0.010097 0.001150 0.001133
|
|
# 0.009010 0.000608 0.004501
|
|
# 0.007922
|
|
# 41 Nb 5 == -0.000335 0.013270
|
|
# -0.000319 0.035550
|
|
# 0.001383
|
|
# 41 Nb 13 -0.003937 0.000453 -0.003478
|
|
# 0.002743 0.000371 0.025310
|
|
# 0.004523
|
|
# 42 Mo 6 == -0.000343 0.024989
|
|
# -0.000329 -0.003388
|
|
# 0.004907
|
|
# 42 Mo 14 -0.003391 0.000421 -0.003222
|
|
# -0.003054 0.000357 0.019470
|
|
# 0.003454
|
|
# 43 Tc 7 == -0.000398 0.000920
|
|
# -0.000322 0.012189
|
|
# 0.015108
|
|
# 43 Tc 15 -0.003454 0.000391 -0.002617
|
|
# 0.002985 0.000332 0.015366
|
|
# 0.003975
|
|
# 44 Ru 8 == 0.000303 -0.012859
|
|
# -0.000116 -0.003339
|
|
# 0.006780
|
|
# 44 Ru 16 -0.001902 0.000050 0.000293
|
|
# 0.002809 -0.000213 -0.001927
|
|
# 0.001119
|
|
# 45 Rh 9 == -0.000410 -0.006436
|
|
# -0.000354 -0.008511
|
|
# 0.006509
|
|
# 45 Rh 17 -0.004118 0.000567 -0.000665
|
|
# 0.003436 0.000406 0.038080
|
|
# 0.005043
|
|
# 46 Pd 10 == 0.000311 -0.003759
|
|
# 0.000308 0.002989
|
|
# 0.005239
|
|
# 46 Pd 18 -0.004742 0.000518 -0.001972
|
|
# 0.003415 0.000344 0.006412
|
|
# 0.004708
|
|
# 47 Ag 1 == 0.000257 -0.089911
|
|
# -0.003703
|
|
# -0.003586
|
|
# 47 Ag 11 == 0.000330 -0.009561
|
|
# 0.000312 0.013253
|
|
# 0.004943
|
|
# 47 Ag 19 -0.004515 0.000479 -0.004348
|
|
# 0.003424 0.000345 -0.003683
|
|
# 0.006126
|
|
# 48 Cd 2 == 0.000306 0.009731
|
|
# -0.002861
|
|
# -0.001094
|
|
# 48 Cd 12 == 0.000454 -0.007570
|
|
# 0.000339 0.002515
|
|
# 0.005710
|
|
# 48 Cd 20 0.005413 -0.000525 0.000556
|
|
# -0.003429 -0.000348 -0.016180
|
|
# 0.006812
|
|
# 49 In 3 == 0.000329 -0.007988
|
|
# 0.000346 -0.004400
|
|
# 0.003955
|
|
# 49 In 13 -0.004205 -0.000332 -0.003767
|
|
# -0.000373 0.001880
|
|
# 0.002171
|
|
# 49 In 21 0.004427 -0.000724 -0.002230
|
|
# 0.004860 -0.001516 -0.001662
|
|
# -0.018189 0.018587
|
|
# 50 Sn 4 == 0.000307 -0.006284
|
|
# 0.000319 -0.008182
|
|
# 0.001209
|
|
# 50 Sn 14 0.004486 0.000369 -0.015239
|
|
# 0.000584 -0.018430
|
|
# 0.041183
|
|
# 50 Sn 22 0.004225 -0.000385 -0.005843
|
|
# 0.003234 -0.000478 -0.003678
|
|
# -0.004945 0.036772
|
|
# 51 Sb 5 == 0.000310 -0.008320
|
|
# 0.000319 -0.007916
|
|
# 0.002857
|
|
# 51 Sb 15 0.006427 0.000484 -0.027728
|
|
# 0.001114 -0.038882
|
|
# 0.114973
|
|
# 51 Sb 23 0.003902 -0.000333 -0.011652
|
|
# 0.002911 -0.000445 -0.004907
|
|
# -0.004520 0.062598
|
|
# 52 Te 6 == 0.000318 -0.011898
|
|
# 0.000264 -0.006165
|
|
# 0.001576
|
|
# 52 Te 16 0.005580 0.000440 -0.040527
|
|
# 0.001093 -0.052836
|
|
# 0.208857
|
|
# 52 Te 24 0.007634 -0.000485 -0.016484
|
|
# 0.007835 -0.001027 -0.007216
|
|
# -0.004902 0.098846
|
|
# 53 I 7 == 0.000303 -0.013421
|
|
# 0.000222 -0.005808
|
|
# 0.001086
|
|
# 53 I 17 0.007768 0.000614 -0.064791
|
|
# 0.001725 -0.055220
|
|
# 0.285211
|
|
# 53 I 25 0.003705 0.000354 -0.022487
|
|
# -0.005417 0.001023 -0.008522
|
|
# 0.004072 0.133061
|
|
# 54 Xe 8 == 0.000253 -0.018048
|
|
# 0.000255 -0.005025
|
|
# -0.002591
|
|
# 54 Xe 18 0.006737 0.000595 -0.093164
|
|
# 0.001719 -0.053708
|
|
# 0.349362
|
|
# 54 Xe 26 0.004818 -0.000373 -0.034120
|
|
# 0.007575 -0.001120 -0.007739
|
|
# -0.004866 0.165298
|
|
# 55 Cs 1 == -0.000336 0.001179
|
|
# 0.316939
|
|
# -0.002995
|
|
# 55 Cs 9 0.006924 -0.000661 -0.002915
|
|
# 0.000116 -0.000641
|
|
# 0.000153
|
|
# 56 Ba 2 == 0.000394 -0.050285
|
|
# 0.003053
|
|
# 0.003111
|
|
# 56 Ba 10 0.002251 -0.000235 -0.003967
|
|
# -0.001342 0.011415
|
|
# 0.001386
|
|
# 57 La 3 NA
|
|
# 57 La 11 0.003458 -0.000400 -0.007017
|
|
# -0.002976 -0.000345 0.031042
|
|
# 0.001122
|
|
# 0.002372
|
|
# 57 La 29 NA
|
|
# 58 Ce 4 NA
|
|
# 58 Ce 12 -0.002690 0.000477 -0.002189
|
|
# 0.004359 0.000389 0.012204
|
|
# 0.001795
|
|
# 0.006407
|
|
# 58 Ce 30 -0.004002 -0.003255 -0.001825
|
|
# 0.036343 -0.000590 -0.000617
|
|
# 0.004502 -0.000466 0.003275
|
|
# -0.068549 0.015337
|
|
# -0.011050
|
|
# 59 Pr 5 NA
|
|
# 59 Pr 13 -0.003761 0.000764 -0.001509
|
|
# 0.012790 0.000374 0.021743
|
|
# 0.002910
|
|
# 0.002363
|
|
# 59 Pr 31 NA
|
|
# 60 Nd 6 NA
|
|
# 60 Nd 14 -0.003263 -0.000390 -0.001408
|
|
# -0.006619 -0.000336 0.042030
|
|
# -0.074899
|
|
# 0.002410
|
|
# 60 Nd 32 NA
|
|
# 61 Pm 7 NA
|
|
# 61 Pm 15 -0.003318 0.000821 -0.000861
|
|
# 0.009231 0.000370 -0.009325
|
|
# 0.021655
|
|
# 0.002156
|
|
# 61 Pm 33 NA
|
|
# 62 Sm 8 NA
|
|
# 62 Sm 16 0.003410 -0.000536 -0.001441
|
|
# -0.005200 -0.000334 -0.012178
|
|
# -0.006782
|
|
# 0.002746
|
|
# 62 Sm 34 NA
|
|
# 63 Eu 9 NA
|
|
# 63 Eu 17 0.003034 -0.000054 0.000534
|
|
# -0.003589 -0.000017 0.031078
|
|
# 0.001254
|
|
# 0.001521
|
|
# 63 Eu 35 NA
|
|
# 64 Gd 10 NA
|
|
# 64 Gd 18 -0.004086 0.001171 -0.000935
|
|
# 0.013461 0.000317 -0.036808
|
|
# -0.002166
|
|
# 0.003244
|
|
# 64 Gd 36 NA
|
|
# 65 Tb 11 NA
|
|
# 65 Tb 19 -0.003192 0.000437 0.000518
|
|
# 0.005314 0.000318 -0.014629
|
|
# -0.000230
|
|
# 0.001236
|
|
# 65 Tb 37 NA
|
|
# 66 Dy 12 NA
|
|
# 66 Dy 20 -0.001015 -0.000157 0.000103
|
|
# -0.003112 -0.000108 0.014060
|
|
# -0.002233
|
|
# 0.001359
|
|
# 66 Dy 38 NA
|
|
# 67 Ho 13 NA
|
|
# 67 Ho 21 0.003899 -0.000570 -0.000686
|
|
# -0.004860 -0.000312 0.009384
|
|
# -0.002971
|
|
# 0.001653
|
|
# 67 Ho 39 NA
|
|
# 68 Er 14 NA
|
|
# 68 Er 22 -0.003352 0.000453 -0.000107
|
|
# 0.004667 0.000314 0.000832
|
|
# 0.002987
|
|
# 0.001020
|
|
# 68 Er 40 NA
|
|
# 69 Tm 15 NA
|
|
# 69 Tm 23 -0.003122 0.000632 0.000286
|
|
# 0.005862 0.000323 0.016656
|
|
# 0.002589
|
|
# 0.000603
|
|
# 69 Tm 41 NA
|
|
# 70 Yb 16 NA
|
|
# 70 Yb 24 -0.004869 0.000760 -0.000250
|
|
# 0.005830 0.000315 -0.002985
|
|
# 0.002528
|
|
# 0.000615
|
|
# 70 Yb 42 NA
|
|
# 71 Lu 17 NA
|
|
# 71 Lu 25 0.003468 -0.000591 0.000637
|
|
# -0.005637 -0.000309 -0.012011
|
|
# 0.001502
|
|
# 0.000163
|
|
# 71 Lu 43 NA
|
|
# 72 Hf 4 NA
|
|
# 72 Hf 12 0.002292 -0.000551 0.002912
|
|
# -0.003826 -0.000502 -0.020036
|
|
# -0.000748
|
|
# -0.004834
|
|
# 73 Ta 5 == -0.000568 0.017279
|
|
# -0.000495 -0.126394
|
|
# 0.004250
|
|
# -0.008757
|
|
# 73 Ta 13 0.003224 -0.000382 -0.000582
|
|
# -0.003190 -0.000371 -0.000647
|
|
# -0.000949
|
|
# -0.001766
|
|
# 74 W 6 == 0.000390 -0.008386
|
|
# 0.000369 0.002294
|
|
# 0.010021
|
|
# -0.015045
|
|
# 74 W 14 0.000921 0.000331 -0.000731
|
|
# -0.002422 0.000360 0.005678
|
|
# -0.001128
|
|
# -0.001107
|
|
# 75 Re 7 == -0.000386 0.012280
|
|
# -0.000367 -0.063110
|
|
# 0.004324
|
|
# 0.000479
|
|
# 75 Re 15 0.003164 -0.000315 -0.001053
|
|
# -0.003231 -0.000309 0.010886
|
|
# -0.000960
|
|
# -0.000266
|
|
# 76 Os 8 == -0.000533 0.007402
|
|
# -0.000438 -0.128236
|
|
# 0.002108
|
|
# 0.006937
|
|
# 76 Os 16 0.003138 -0.000355 -0.000735
|
|
# -0.003453 -0.000355 0.015212
|
|
# -0.000866
|
|
# -0.000495
|
|
# 77 Ir 9 == -0.000310 0.006879
|
|
# -0.000305 -0.002918
|
|
# 0.004563
|
|
# 0.002507
|
|
# 77 Ir 17 0.002792 -0.000324 -0.000654
|
|
# -0.002980 -0.000297 0.011254
|
|
# -0.001034
|
|
# -0.000648
|
|
# 78 Pt 10 == -0.000429 0.006154
|
|
# -0.000399 -0.095263
|
|
# 0.003805
|
|
# 0.001061
|
|
# 78 Pt 18 -0.002852 0.000307 -0.002012
|
|
# 0.002298 0.000053 -0.004733
|
|
# 0.001205
|
|
# 0.002188
|
|
# 79 Au 1 == -0.000284 0.135521
|
|
# -0.002772
|
|
# -0.091627
|
|
# 0.079648
|
|
# 79 Au 11 == -0.000321 0.004928
|
|
# -0.000313 0.001274
|
|
# 0.003532
|
|
# 0.002561
|
|
# 79 Au 19 0.004930 -0.000593 0.001786
|
|
# -0.002543 -0.000480 -0.115231
|
|
# 0.001259
|
|
# -0.002290
|
|
# 80 Hg 2 == -0.000320 0.047410
|
|
# -0.002629
|
|
# -0.004988
|
|
# 0.038852
|
|
# 80 Hg 12 == 0.000326 -0.006633
|
|
# 0.000323 0.002313
|
|
# 0.005522
|
|
# 0.006409
|
|
# 80 Hg 20 0.009148 -0.000847 0.004555
|
|
# -0.004557 -0.000671 -0.080206
|
|
# 0.000578
|
|
# -0.005663
|
|
# 81 Tl 3 == -0.000391 0.004054
|
|
# -0.000517 0.026884
|
|
# -0.027701
|
|
# 0.006012
|
|
# 81 Tl 13 -0.004189 -0.000317 -0.001289
|
|
# -0.000346 0.005044
|
|
# 0.003524
|
|
# 0.001247
|
|
# 81 Tl 21 0.003078 -0.000333 -0.000222
|
|
# -0.001793 -0.000376 -0.000949
|
|
# -0.004820 0.008576
|
|
# -0.000016
|
|
# 82 Pb 4 == -0.000356 -0.008267
|
|
# -0.000654 0.015572
|
|
# -0.018625
|
|
# -0.000639
|
|
# 82 Pb 14 -0.003290 -0.000306 -0.006330
|
|
# -0.000329 0.001793
|
|
# 0.002032
|
|
# 0.003479
|
|
# 82 Pb 22 0.004895 -0.000418 -0.002846
|
|
# -0.003544 -0.000647 -0.011376
|
|
# -0.009230 0.026538
|
|
# 0.007384
|
|
# 83 Bi 5 == -0.000332 -0.002826
|
|
# -0.000491 0.004425
|
|
# -0.036344
|
|
# 0.007958
|
|
# 83 Bi 15 -0.002650 -0.000299 -0.008582
|
|
# -0.000305 -0.001257
|
|
# 0.002197
|
|
# 0.006405
|
|
# 83 Bi 23 0.003720 -0.000299 -0.003819
|
|
# 0.002225 -0.000281 -0.022883
|
|
# -0.003193 0.061347
|
|
# 0.023712
|
|
# 84 Po 6 == 0.000312 0.015026
|
|
# 0.000334 -0.016249
|
|
# 0.001975
|
|
# 0.024784
|
|
# 84 Po 16 0.005237 0.000355 -0.003085
|
|
# 0.000713 -0.011897
|
|
# 0.036537
|
|
# 0.017263
|
|
# 84 Po 24 0.004375 -0.000343 -0.004521
|
|
# 0.003530 0.000004 -0.038334
|
|
# -0.003815 0.118788
|
|
# 0.047465
|
|
# 85 At 7 == 0.000305 0.009696
|
|
# 0.000334 -0.008502
|
|
# 0.003003
|
|
# 0.030169
|
|
# 85 At 17 0.006833 0.000480 -0.045814
|
|
# 0.000940 -0.014857
|
|
# 0.072774
|
|
# 0.026120
|
|
# 85 At 25 0.004837 -0.000219 -0.010083
|
|
# -0.003345 0.000558 -0.043980
|
|
# -0.001644 0.179119
|
|
# 0.067330
|
|
# 86 Rn 8 == 0.000298 0.000954
|
|
# 0.000325 -0.007530
|
|
# 0.002662
|
|
# 0.030107
|
|
# 86 Rn 18 0.004387 0.000347 0.009540
|
|
# 0.000713 -0.028561
|
|
# 0.150900
|
|
# 0.044301
|
|
# 86 Rn 26 0.005782 -0.000184 -0.017040
|
|
# 0.007044 0.000006 -0.053189
|
|
# -0.006072 0.250592
|
|
# 0.085544
|
|
#
|
|
########################################################################################
|
|
H GTH-PBE0-q1 GTH-HYB-q1
|
|
1 0 0 0
|
|
0.20049539759096 2 -4.17780338804233 0.72403926676805
|
|
0
|
|
|
|
He GTH-PBE0-q2 GTH-HYB-q2
|
|
2 0 0 0
|
|
0.20017329365474 2 -9.12067000075613 1.70208358301703
|
|
0
|
|
|
|
Li GTH-PBE0-q1 GTH-HYB-q1
|
|
1 0 0 0
|
|
0.75964758929012 2 -1.83262116138068 0.29335392083572
|
|
2
|
|
0.66664011365615 1 1.82533389506510
|
|
1.13193056174044 1 -0.00537714127161
|
|
|
|
Li GTH-PBE0-q3 GTH-HYB-q3
|
|
3 0 0 0
|
|
0.39993081344993 4 -14.08530415833642 9.62537018875649 -1.78457296864557 0.08549008664035
|
|
0
|
|
|
|
Be GTH-PBE0-q2 GTH-HYB-q2
|
|
2 0 0 0
|
|
0.73771831383601 2 -2.57865188827570 0.35848616355850
|
|
2
|
|
0.52867288859104 1 3.05853373603160
|
|
0.65400238666770 1 0.10892671053926
|
|
|
|
Be GTH-PBE0-q4 GTH-HYB-q4
|
|
4 0 0 0
|
|
0.32509505636383 4 -24.07395187582817 17.27753557339761 -3.33813395270615 0.16589950724713
|
|
0
|
|
|
|
B GTH-PBE0-q3 GTH-HYB-q3
|
|
2 1 0 0
|
|
0.40108414578245 2 -6.06189350240471 0.90629333835975
|
|
1
|
|
0.37004886566811 1 6.32612112711081
|
|
|
|
C GTH-PBE0-q4 GTH-HYB-q4
|
|
2 2 0 0
|
|
0.34015230644208 2 -8.75626046428525 1.33212403341974
|
|
1
|
|
0.30255799930084 1 9.58980355283555
|
|
|
|
N GTH-PBE0-q5 GTH-HYB-q5
|
|
2 3 0 0
|
|
0.28405138134082 2 -12.39652421586226 1.86372383417056
|
|
1
|
|
0.25538070446385 1 13.63073438324169
|
|
|
|
O GTH-PBE0-q6 GTH-HYB-q6
|
|
2 4 0 0
|
|
0.24671011902360 2 -16.65533253748591 2.50854752353111
|
|
1
|
|
0.22100154713718 1 18.34370453997725
|
|
|
|
F GTH-PBE0-q7 GTH-HYB-q7
|
|
2 5 0 0
|
|
0.21072776514618 2 -21.77668029827303 3.19000454427853
|
|
1
|
|
0.19487484011912 1 23.73376374985284
|
|
|
|
Ne GTH-PBE0-q8 GTH-HYB-q8
|
|
2 6 0 0
|
|
0.19050423878827 3 -27.40404160755363 4.42644219542327 0.00312528175949
|
|
2
|
|
0.17609378094694 2 28.18364816845336 0.83365182689679
|
|
-1.06378213860369
|
|
0.19427680906964 1 -0.23683812086750
|
|
|
|
Na GTH-PBE0-q1 GTH-HYB-q1
|
|
1 0 0 0
|
|
0.87736669677033 1 -0.98569036864499
|
|
2
|
|
0.66272068894006 2 1.81380799231144 -0.22540897415512
|
|
0.63994894826586
|
|
0.87400143311308 1 0.51469967863718
|
|
|
|
Na GTH-PBE0-q9 GTH-HYB-q9
|
|
3 6 0 0
|
|
0.21845674097331 3 -0.11598011360544 -0.58386001845049 0.11900246932074
|
|
2
|
|
0.13956354907332 1 34.80407754306934
|
|
0.13189580696310 1 -13.99739306305770
|
|
|
|
Mg GTH-PBE0-q2 GTH-HYB-q2
|
|
2 0 0 0
|
|
0.60332009138925 1 -2.44906947061548
|
|
2
|
|
0.59517958498187 2 3.46488312730597 -0.80186162213433
|
|
1.01297769092649
|
|
0.71029346701117 1 0.80865189753326
|
|
|
|
Mg GTH-PBE0-q10 GTH-HYB-q10
|
|
4 6 0 0
|
|
0.19151880340941 3 -20.58996450243945 3.05422653377244 0.01037248076816
|
|
2
|
|
0.14118088879317 1 41.04649235094767
|
|
0.10344445822122 1 -10.14994233229308
|
|
|
|
Al GTH-PBE0-q3 GTH-HYB-q3
|
|
2 1 0 0
|
|
0.46149659717697 2 -7.88593692867357 0.11601617417707
|
|
2
|
|
0.48058130639558 2 6.92871268745064 -1.88887779604562
|
|
2.61071103776251
|
|
0.56517211690902 1 1.84134137234458
|
|
|
|
Si GTH-PBE0-q4 GTH-HYB-q4
|
|
2 2 0 0
|
|
0.44599315201567 2 -6.14101713869032 0.02439420457294
|
|
2
|
|
0.43467857695389 2 8.97165588072498 -2.70628597544888
|
|
3.49478022897694
|
|
0.49725736249965 1 2.43351141897676
|
|
|
|
P GTH-PBE0-q5 GTH-HYB-q5
|
|
2 3 0 0
|
|
0.41170687355432 1 -6.03343938526436
|
|
2
|
|
0.39272476636547 2 11.00874377313139 -3.47037164146558
|
|
4.50948080572593
|
|
0.44422480967104 1 3.06454983136247
|
|
|
|
S GTH-PBE0-q6 GTH-HYB-q6
|
|
2 4 0 0
|
|
0.42421877384392 1 -5.91750834249737
|
|
2
|
|
0.36493252078434 2 13.02519943725386 -4.24183913368506
|
|
5.47952676938831
|
|
0.40952136486559 1 3.69910260371268
|
|
|
|
Cl GTH-PBE0-q7 GTH-HYB-q7
|
|
2 5 0 0
|
|
0.41298804960897 1 -6.32361951726800
|
|
2
|
|
0.33965515685850 2 15.10766696389460 -4.93452480262469
|
|
6.37082920202595
|
|
0.37842841568248 1 4.34030252417204
|
|
|
|
Ar GTH-PBE0-q8 GTH-HYB-q8
|
|
2 6 0 0
|
|
0.39979462541098 2 -7.23417721420866 0.00616780402846
|
|
2
|
|
0.31880599007091 2 17.21513221796928 -5.58548607072547
|
|
7.21072495408957
|
|
0.35343634803616 1 4.97384170460103
|
|
|
|
K GTH-PBE0-q1 GTH-HYB-q1
|
|
1 0 0 0
|
|
0.88870849709891 1 0.17025640574919
|
|
3
|
|
0.94959262133767 3 0.98879101143343 -0.13629831935583 -0.08734568912575
|
|
0.37775793602338 0.16924319999350
|
|
-0.24335941724591
|
|
1.06825965702449 2 0.59083342260554 0.00492345489177
|
|
0.03136724403036
|
|
0.62316894876728 1 -1.51745860794396
|
|
|
|
K GTH-PBE0-q9 GTH-HYB-q9
|
|
3 6 0 0
|
|
0.39246904926945 3 -3.51664553001400 -1.01475672298062 -0.00096233046289
|
|
2
|
|
0.30542547052360 2 16.62001129407343 -5.62265121443331
|
|
7.56113874803983
|
|
0.31636659516605 2 7.30863801325808 -2.46094673778849
|
|
2.91266499109653
|
|
|
|
Ca GTH-PBE0-q2 GTH-HYB-q2
|
|
2 0 0 0
|
|
0.71191768519081 1 0.22372678021701
|
|
3
|
|
0.64568999379107 3 1.13238255305546 -0.49006434333906 -0.11604969394273
|
|
2.26340812892159 -0.05607112085979
|
|
0.33108584486152
|
|
0.95854066109518 2 0.70995783137630 -0.12780548550840
|
|
0.21993991870275
|
|
0.52561708549688 1 -2.92597505747739
|
|
|
|
Ca GTH-PBE0-q10 GTH-HYB-q10
|
|
4 6 0 0
|
|
0.37175661812378 2 -4.98130693989215 -1.45568254386533
|
|
3
|
|
0.28967510971394 2 20.42911028907305 -7.12978450365126
|
|
9.20655562151994
|
|
0.32764812097716 2 5.79230576821080 -0.42875557755192
|
|
0.49052102658077
|
|
0.79109627104486 1 0.05752085539933
|
|
|
|
Sc GTH-PBE0-q3 GTH-HYB-q3
|
|
2 0 1 0
|
|
0.77161390652862 1 0.00262196170253
|
|
3
|
|
0.60512441395414 3 2.17567031580649 -0.72072688844753 0.31890319090925
|
|
1.95016312455064 -0.88611079913844
|
|
1.42189455087162
|
|
0.87410415293982 2 0.91734193624835 -0.11843614089716
|
|
0.23646435430480
|
|
0.45268827836537 1 -3.87273341711008
|
|
|
|
Sc GTH-PBE0-q11 GTH-HYB-q11
|
|
4 6 1 0
|
|
0.39019163741463 2 6.46718851127304 -0.26825755772399
|
|
3
|
|
0.35577640110232 2 2.55708484925265 3.02109189630111
|
|
-3.68446017463486
|
|
0.24976938335933 2 -2.81069183854029 7.99213829060397
|
|
-9.44429519575413
|
|
0.25341707365887 1 -8.11761353814423
|
|
|
|
Ti GTH-PBE0-q4 GTH-HYB-q4
|
|
2 0 2 0
|
|
0.72506956972831 0
|
|
3
|
|
0.53567797987102 3 1.81242936996018 -0.58036487657610 0.86213842824936
|
|
1.61902699399022 -2.31297963481463
|
|
3.69735978959751
|
|
0.78065492333367 2 0.99657143874200 -0.04374853059236
|
|
0.30142908572085
|
|
0.40960963186541 1 -4.75525876184223
|
|
|
|
Ti GTH-PBE0-q12 GTH-HYB-q12
|
|
4 6 2 0
|
|
0.38066841603530 2 8.81981799484719 -0.40314716119960
|
|
3
|
|
0.32774389067410 2 2.55946187215343 3.69297570370904
|
|
-4.59405520890242
|
|
0.27798274820173 2 -4.57330725114992 8.87087405614556
|
|
-10.48612993346001
|
|
0.24414930976587 1 -9.40665135384814
|
|
|
|
V GTH-PBE0-q5 GTH-HYB-q5
|
|
2 0 3 0
|
|
0.69004203223021 0
|
|
3
|
|
0.52229952675198 3 2.20045619098916 -0.73573996040410 0.73159114059352
|
|
1.89013345221953 -1.93302354758687
|
|
3.07347198250362
|
|
0.75703432607056 2 1.10483896762379 -0.12972854788742
|
|
0.31283477804799
|
|
0.37446348356079 1 -5.84156237509072
|
|
|
|
V GTH-PBE0-q13 GTH-HYB-q13
|
|
4 6 3 0
|
|
0.37654843942161 2 7.69706422603190 -0.20413123769688
|
|
3
|
|
0.31381819266115 2 2.12238278078776 4.72569376144849
|
|
-5.89237227291825
|
|
0.26979521724513 2 -5.98601296103625 9.35863710836418
|
|
-11.03729953209880
|
|
0.24280945431209 1 -9.50340669597146
|
|
|
|
Cr GTH-PBE0-q6 GTH-HYB-q6
|
|
2 0 4 0
|
|
0.64003490294792 0
|
|
3
|
|
0.50222320198458 3 2.12622242546059 -0.87519359990297 0.72676552413343
|
|
2.09545571896348 -1.85217026449683
|
|
3.05020894799090
|
|
0.72619298414758 2 1.15068537954645 -0.10287834199061
|
|
0.29086497011357
|
|
0.35060762222713 1 -6.61682555202434
|
|
|
|
Cr GTH-PBE0-q14 GTH-HYB-q14
|
|
3 6 5 0
|
|
0.37333380522879 2 5.74258654129945 -0.53236838162872
|
|
3
|
|
0.30601469063643 2 2.60406722319621 4.97446659251299
|
|
-6.02136433743308
|
|
0.27443681740467 2 -4.44509594966912 7.33141204157421
|
|
-8.70494861523006
|
|
0.22055442638533 1 -11.17013576984644
|
|
|
|
Mn GTH-PBE0-q7 GTH-HYB-q7
|
|
2 0 5 0
|
|
0.62841709800704 0
|
|
3
|
|
0.48121824878217 3 2.92544464359182 -0.94567322030337 0.61777279234185
|
|
2.55405292537770 -1.61347461517976
|
|
2.66332796634774
|
|
0.66859904590774 2 1.35310103257184 -0.11002894330952
|
|
0.38368700416796
|
|
0.32896137280570 1 -7.80658411593522
|
|
|
|
Mn GTH-PBE0-q15 GTH-HYB-q15
|
|
4 6 5 0
|
|
0.36704771984661 2 6.54518875189567 -0.36403420626684
|
|
3
|
|
0.28613270390108 2 1.90190192338757 6.35683263226049
|
|
-7.93910753776722
|
|
0.26852401661593 2 -6.46789375156486 7.98335955801653
|
|
-9.42847563468881
|
|
0.22356641927227 1 -11.60216233984040
|
|
|
|
Fe GTH-PBE0-q8 GTH-HYB-q8
|
|
2 0 6 0
|
|
0.59643214352785 1 0.15401254306717
|
|
3
|
|
0.45548535550028 3 3.29410897327614 -1.01066271186989 0.78740672922700
|
|
2.65703143307858 -2.03777690007272
|
|
3.25596489239940
|
|
0.63915590327622 2 1.54383059203715 -0.09991204259109
|
|
0.32819716535310
|
|
0.30868532691352 1 -9.15006987647320
|
|
|
|
Fe GTH-PBE0-q16 GTH-HYB-q16
|
|
4 6 6 0
|
|
0.36018485831039 2 7.10575842176742 -0.22221986794736
|
|
3
|
|
0.27013287026989 2 0.91898768472442 7.91313430168567
|
|
-10.12318779089620
|
|
0.25817783919480 2 -7.92312150470070 7.69707972705100
|
|
-9.09670590106664
|
|
0.22356847501342 1 -12.40272526401394
|
|
|
|
Co GTH-PBE0-q9 GTH-HYB-q9
|
|
2 0 7 0
|
|
0.56762332770245 1 0.01268113610674
|
|
3
|
|
0.44121469018973 3 4.52315373829791 -1.11917322994378 0.75295122456183
|
|
2.95981928194049 -1.94675615579348
|
|
3.10444310842214
|
|
0.60397197926369 2 1.86580044752399 -0.05537934124950
|
|
0.31337606270212
|
|
0.29221917554843 1 -10.16476446336840
|
|
|
|
Co GTH-PBE0-q17 GTH-HYB-q17
|
|
4 6 7 0
|
|
0.35531889346196 2 5.67030439947574 0.35510858377843
|
|
3
|
|
0.26487959223719 2 -0.07270963392636 9.28628396280128
|
|
-11.86935503706242
|
|
0.27727198248955 2 -6.85319985624555 5.68013442983014
|
|
-6.72314454990498
|
|
0.22411024965623 1 -12.32626228366823
|
|
|
|
Ni GTH-PBE0-q10 GTH-HYB-q10
|
|
2 0 8 0
|
|
0.55284034646162 1 0.06252303461738
|
|
3
|
|
0.42636366285537 3 4.14172186253395 -1.19903862250787 0.73987724724672
|
|
3.11553105940329 -1.90684155980809
|
|
3.06478195736529
|
|
0.58369231837423 2 1.84083923830123 -0.12132070562484
|
|
0.38972752683057
|
|
0.27997569437154 1 -11.39387357866845
|
|
|
|
Ni GTH-PBE0-q18 GTH-HYB-q18
|
|
4 6 8 0
|
|
0.35029407036406 2 2.49420028745125 0.64191878004337
|
|
3
|
|
0.25411447558195 2 0.85882405878196 9.97022207153317
|
|
-12.70095357774082
|
|
0.23341815167862 2 -11.21679177691917 12.42956643418536
|
|
-14.69109829437721
|
|
0.21624183096484 1 -12.62001412549900
|
|
|
|
Cu GTH-PBE0-q1 GTH-HYB-q1
|
|
1 0 0 0
|
|
0.23562805380134 1 0.01411533199543
|
|
3
|
|
0.63933826281208 3 2.28109786350318 0.07481197197778 -0.22860996935436
|
|
-0.22306726151697 0.62560670179491
|
|
-1.10912294919862
|
|
0.95362193548173 2 -0.03340354394082 0.11167633824370
|
|
-0.32379218167106
|
|
1.31639478733305 1 -0.02633666685310
|
|
|
|
Cu GTH-PBE0-q11 GTH-HYB-q11
|
|
2 0 9 0
|
|
0.52394528496515 0
|
|
3
|
|
0.43101435132144 3 9.70093059049232 -6.47017957082070 1.93596794056221
|
|
11.48385068339052 -4.99861962750030
|
|
3.99152699012015
|
|
0.56434024143565 2 2.54379849090433 -0.78458205656439
|
|
0.92852986039545
|
|
0.26464518455638 1 -12.84030884962711
|
|
|
|
Cu GTH-PBE0-q19 GTH-HYB-q19
|
|
3 6 10 0
|
|
0.34513918857211 2 0.15057756009598 1.24915049448070
|
|
3
|
|
0.24963312244692 2 0.78208793414651 10.73581892215014
|
|
-13.85712544246001
|
|
0.22193023127306 2 -13.04056419719053 14.74763796106762
|
|
-17.44840131440254
|
|
0.21574833704129 1 -12.45996834610160
|
|
|
|
Zn GTH-PBE0-q2 GTH-HYB-q2
|
|
2 0 0 0
|
|
0.17011465674756 1 0.00778136225503
|
|
3
|
|
0.63415642820163 3 2.04370760245653 0.07481379690255 -0.22861161393826
|
|
-0.16704173028049 0.62560787207947
|
|
-0.90953158853418
|
|
0.98794988984387 2 -0.07246669022903 0.27369419961571
|
|
-0.32321552964793
|
|
1.32590616610546 1 0.02565426925383
|
|
|
|
Zn GTH-PBE0-q12 GTH-HYB-q12
|
|
2 0 10 0
|
|
0.50716160353522 0
|
|
3
|
|
0.40019421162464 3 11.47847069985560 -8.79189113915431 3.14508153595280
|
|
16.43993162715941 -8.12057588285455
|
|
6.44484900849672
|
|
0.54527712114061 2 2.59745775510352 -0.59446747084678
|
|
0.70366114506810
|
|
0.25225257649220 1 -14.48427919444548
|
|
|
|
Zn GTH-PBE0-q20 GTH-HYB-q20
|
|
4 6 10 0
|
|
0.33993116879023 2 1.03042391731715 1.23342716415877
|
|
3
|
|
0.23758692497948 2 -0.96048723138205 12.79312906645248
|
|
-16.41229427827166
|
|
0.24739228163397 2 -9.72683717064977 8.07114334659687
|
|
-9.55891135943018
|
|
0.20935446215823 1 -14.20436303230955
|
|
|
|
Ga GTH-PBE0-q3 GTH-HYB-q3
|
|
2 1 0 0
|
|
0.57257741917819 0
|
|
3
|
|
0.56587130206218 3 2.25327152611408 1.03244703568014 -0.76062864563948
|
|
-2.57005556186570 1.96393648509171
|
|
-1.55871006489740
|
|
0.64911044628614 2 0.31183500736136 0.61341513212690
|
|
-0.72528848574594
|
|
0.99143178879163 1 0.09370979261392
|
|
|
|
Ga GTH-PBE0-q13 GTH-HYB-q13
|
|
2 1 10 0
|
|
0.48861911861492 2 0.00530821427842 -0.01615186733693
|
|
3
|
|
0.41704680657906 3 10.47115155744443 -4.92196820829668 0.87083689410732
|
|
7.77138644956225 -2.24822102758413
|
|
1.78438551351240
|
|
0.56968481016088 2 1.82696988841512 0.19586573670164
|
|
-0.22851878063478
|
|
0.23827303837184 1 -16.44971281745893
|
|
|
|
Ga GTH-PBE0-q21 GTH-HYB-q21
|
|
4 7 10 0
|
|
0.34004803709061 3 0.72660429823387 1.24713308342873 -0.01979726657790
|
|
3
|
|
0.23621094844840 2 -1.06554432833834 12.79313627781174
|
|
-16.86842247946792
|
|
0.24245665910532 2 -10.23323736885881 8.07114425263605
|
|
-9.58491371129222
|
|
0.20939413843570 1 -14.18610447794156
|
|
|
|
Ge GTH-PBE0-q4 GTH-HYB-q4
|
|
2 2 0 0
|
|
0.53268501589023 0
|
|
3
|
|
0.42215521271613 3 7.52682048746396 -0.58816248026003 -1.44792999872809
|
|
-1.59045820558045 3.73862539747846
|
|
-2.96689732142390
|
|
0.56737500444390 2 0.91249612371735 0.54688440887642
|
|
-0.64758922840810
|
|
0.82131594439665 1 0.17616425223153
|
|
|
|
Ge GTH-PBE0-q14 GTH-HYB-q14
|
|
2 2 10 0
|
|
0.48391659460775 0
|
|
3
|
|
0.40786177917452 3 10.44137238989198 -4.92176160501950 0.87071929497810
|
|
7.71622723905267 -2.24818553870374
|
|
1.75188405205050
|
|
0.56614420819796 2 1.68253859655416 0.19583691902626
|
|
-0.26672032954910
|
|
0.23818736597100 1 -16.48591639180131
|
|
|
|
Ge GTH-PBE0-q22 GTH-HYB-q22
|
|
4 8 10 0
|
|
0.32424035981616 2 0.44423454695777 1.40343383455824
|
|
3
|
|
0.23590322299004 2 -0.91813576533395 12.79313737956533
|
|
-16.89643904211508
|
|
0.23298271359061 2 -10.03065369443258 8.07114489235833
|
|
-9.68942210852111
|
|
0.20706047571388 1 -13.90256725401165
|
|
|
|
As GTH-PBE0-q5 GTH-HYB-q5
|
|
2 3 0 0
|
|
0.51089886248717 0
|
|
3
|
|
0.45555116118502 3 5.52578109463137 0.03513040050903 -1.06108142436795
|
|
-1.77505334300608 2.73971001809248
|
|
-2.17414658218052
|
|
0.55378018132375 2 1.01431734761982 0.62921194767122
|
|
-0.74563909163249
|
|
0.70368739296563 1 0.27778844048752
|
|
|
|
As GTH-PBE0-q15 GTH-HYB-q15
|
|
2 3 10 0
|
|
0.48195410808223 0
|
|
3
|
|
0.39642280106614 3 10.92031056918739 -4.92176232635881 0.87069994907759
|
|
7.96246760882582 -2.24814261617459
|
|
1.54417883669351
|
|
0.54849502104996 2 1.74655801947136 0.19585961073428
|
|
-0.31256627840646
|
|
0.23886658682441 1 -16.61957560110424
|
|
|
|
As GTH-PBE0-q23 GTH-HYB-q23
|
|
4 9 10 0
|
|
0.31141100947512 2 0.62818998142966 1.17623723668904
|
|
3
|
|
0.23785046922355 2 -0.98362300621765 12.79313521183484
|
|
-16.93360809338727
|
|
0.22145243675435 2 -10.24950549983076 8.07114345379798
|
|
-9.57461234454545
|
|
0.20199775426671 1 -14.15271317046950
|
|
|
|
Se GTH-PBE0-q6 GTH-HYB-q6
|
|
2 4 0 0
|
|
0.50369908060168 2 -0.11852125337063 -0.00166851077916
|
|
3
|
|
0.43262099367725 3 6.53133017741270 -0.22263081920107 -1.19620680674915
|
|
-1.65689335576222 3.08844703144742
|
|
-2.44972999855243
|
|
0.47031718873620 2 2.27132731254917 0.36533912972425
|
|
-0.43388652486505
|
|
0.63224388327115 1 0.37508086480377
|
|
|
|
Se GTH-PBE0-q16 GTH-HYB-q16
|
|
2 4 10 0
|
|
0.46918796318139 0
|
|
3
|
|
0.37614833752267 3 10.53177317434128 -4.92178521550614 0.87071760380817
|
|
7.65905498140255 -2.24815102650768
|
|
1.84546007701097
|
|
0.53336958180370 2 1.70140107731178 0.19585930561414
|
|
-0.34715157967071
|
|
0.23909246185825 1 -16.67226270715384
|
|
|
|
Se GTH-PBE0-q24 GTH-HYB-q24
|
|
4 10 10 0
|
|
0.30622427136551 2 0.84199210196919 1.08122379169444
|
|
3
|
|
0.23766950006601 2 -0.59527749575292 12.79313385670688
|
|
-17.42443565270197
|
|
0.21220585254482 2 -10.54782653630713 8.07114462401598
|
|
-9.68545002555032
|
|
0.20928096372854 1 -12.77042232753810
|
|
|
|
Br GTH-PBE0-q7 GTH-HYB-q7
|
|
2 5 0 0
|
|
0.48906471528720 1 0.06691582252564
|
|
3
|
|
0.43801076353654 3 5.96669580124580 0.33050805276591 -1.23839374566567
|
|
-2.41541365748599 3.19750145584358
|
|
-2.53741621314084
|
|
0.45383504911383 2 2.46041497011847 0.52275466687656
|
|
-0.63955637567408
|
|
0.56430020681229 1 0.52065304811384
|
|
|
|
Br GTH-PBE0-q17 GTH-HYB-q17
|
|
2 5 10 0
|
|
0.45361266000416 0
|
|
3
|
|
0.38817140256180 3 10.38962800011726 -4.92176807471034 0.87070528224295
|
|
7.67804609098424 -2.24814622092765
|
|
1.33425994719930
|
|
0.51695142124950 2 1.60538375203343 0.19586033997182
|
|
-0.35403185090577
|
|
0.24143090266630 1 -16.43982817881897
|
|
|
|
Br GTH-PBE0-q25 GTH-HYB-q25
|
|
4 11 10 0
|
|
0.29956432842194 2 0.61161137107510 1.08545674582042
|
|
3
|
|
0.24472066707273 2 -0.55995027081429 12.79313770047781
|
|
-18.26883284889186
|
|
0.19775866989670 2 -11.38174722087491 8.07114365074034
|
|
-9.91822645488052
|
|
0.20674613552381 1 -13.40641282012143
|
|
|
|
Kr GTH-PBE0-q8 GTH-HYB-q8
|
|
2 6 0 0
|
|
0.49207499621908 0
|
|
3
|
|
0.42158267225871 3 6.46203761319923 0.53867049835932 -1.50261033899614
|
|
-3.12725722549881 3.87969127624885
|
|
-3.07976456329515
|
|
0.43320668432237 2 2.60570404204370 0.70511124160240
|
|
-0.83450810122593
|
|
0.52675324563904 1 0.59111992286918
|
|
|
|
Kr GTH-PBE0-q18 GTH-HYB-q18
|
|
2 6 10 0
|
|
0.44647303239745 1 0.10450805837808
|
|
3
|
|
0.37705926671602 3 10.28034835758854 -4.92178305127735 0.87071775862096
|
|
7.68688947263552 -2.24815443393574
|
|
1.39855533116365
|
|
0.46276624620966 2 1.94938038390511 0.19585950337805
|
|
-0.27610912808848
|
|
0.24142190358765 1 -16.79702726864556
|
|
|
|
Kr GTH-PBE0-q26 GTH-HYB-q26
|
|
4 12 10 0
|
|
0.30254895880292 2 0.78594062385422 0.63291936979152
|
|
3
|
|
0.22172169948943 2 -0.54104190982998 12.79312860159898
|
|
-18.05932726263472
|
|
0.33018259395679 2 -10.12536332280928 8.07114353676053
|
|
-9.46236326371621
|
|
0.20330624504801 1 -14.20853188969970
|
|
|
|
Rb GTH-PBE0-q1 GTH-HYB-q1
|
|
1 0 0 0
|
|
0.64054664723027 2 3.24550731790346 -0.67740507685491
|
|
3
|
|
0.88827317312919 3 0.91536866844909 -0.34895010569221 0.03118328896468
|
|
0.85989145033366 -0.06145790804539
|
|
0.01648385496752
|
|
1.06995988884577 2 0.50721098219450 0.27503239733472
|
|
0.08738771460920
|
|
0.73484019891894 1 -1.37965063663937
|
|
|
|
Rb GTH-PBE0-q9 GTH-HYB-q9
|
|
3 6 0 0
|
|
0.49020995383656 2 5.68472744098417 -0.79829976926794
|
|
3
|
|
0.28171182272021 2 21.42083463518541 -8.07865904594065
|
|
10.43436356170721
|
|
0.28557754115498 2 12.25606940979870 -12.19854534790923
|
|
14.43206317356751
|
|
0.54303064377701 1 0.35407820168666
|
|
|
|
Sr GTH-PBE0-q2 GTH-HYB-q2
|
|
2 0 0 0
|
|
1.01026589276720 2 0.73834054962489 0.03023841471254
|
|
3
|
|
0.82537251049919 3 1.38357755576404 -0.37365921230608 -0.07744454036910
|
|
0.92068144611453 0.20317113916920
|
|
-0.27892928917322
|
|
1.14926831348523 2 0.43291148378076 -0.02306798908252
|
|
0.07729374076152
|
|
0.74552155197249 1 -1.42061346797509
|
|
|
|
Sr GTH-PBE0-q10 GTH-HYB-q10
|
|
4 6 0 0
|
|
0.47940184537061 2 6.67537903325681 -1.07344184859743
|
|
3
|
|
0.27559797482712 2 20.53632524546009 -7.89902529376733
|
|
10.13829072840852
|
|
0.28053151750451 2 11.52498454378120 -10.96577130884974
|
|
12.96359143258531
|
|
0.51419880659796 1 0.35219120883649
|
|
|
|
Y GTH-PBE0-q3 GTH-HYB-q3
|
|
2 0 1 0
|
|
0.60110812287184 2 -1.12347676724438 0.15714162630451
|
|
3
|
|
0.79604274887682 3 1.53116454808531 -0.58196313328346 -0.06608941947206
|
|
1.33346147866056 0.15854705655603
|
|
-0.11433875393559
|
|
0.92368863704011 2 0.86806615170380 -0.13324577058565
|
|
0.48972828148211
|
|
0.66916634381045 2 -1.03745423181798 0.08363311996072
|
|
-0.10526871897701
|
|
|
|
Y GTH-PBE0-q11 GTH-HYB-q11
|
|
4 6 1 0
|
|
0.47521434531583 3 12.16526171299877 -2.10072251631538 0.00088137912569
|
|
3
|
|
0.24381920635707 2 23.00674637728340 -8.32539308005295
|
|
10.41652729506664
|
|
0.29006805856142 2 5.87600299296574 -5.85235206242686
|
|
6.80617118437000
|
|
0.41271285489855 2 1.17831916260959 -1.31883779604540
|
|
1.48215544152220
|
|
|
|
Zr GTH-PBE0-q4 GTH-HYB-q4
|
|
2 0 2 0
|
|
0.68194290011807 2 -0.66456338898013 0.01919612306243
|
|
3
|
|
0.66276095356950 3 1.47807978610190 -0.94499547856720 0.29585736732004
|
|
2.39622612099554 -0.76600554551614
|
|
1.21652918092347
|
|
0.87771708539158 2 1.06396939778652 -0.15074603610682
|
|
0.49547974464370
|
|
0.62851657424949 2 -1.17267282939924 -0.08924522515542
|
|
0.21194502613856
|
|
|
|
Zr GTH-PBE0-q12 GTH-HYB-q12
|
|
4 6 2 0
|
|
0.47155178197500 3 8.72873189269867 -1.86293818621929 0.00038619038732
|
|
3
|
|
0.25892350121621 2 21.14809099294707 -8.57194370027828
|
|
10.95603589008257
|
|
0.28600012300470 2 8.29770446627234 -5.37735902163169
|
|
6.33138518416542
|
|
0.57561945195104 2 0.02448120183291 0.27683485231177
|
|
-0.32156841227051
|
|
|
|
Nb GTH-PBE0-q5 GTH-HYB-q5
|
|
1 0 4 0
|
|
0.72094402967803 2 4.13604189329538 0.00018104895147
|
|
3
|
|
0.69793143501720 2 1.74532304530171 -0.55865050870694
|
|
1.54056783610200
|
|
0.88636932470292 2 0.38132262890461 -0.24865547654018
|
|
0.63012756130045
|
|
0.51037707455183 2 -2.93042133571754 0.75587098627714
|
|
-1.66728489397371
|
|
|
|
Nb GTH-PBE0-q13 GTH-HYB-q13
|
|
3 6 4 0
|
|
0.45980846813949 2 26.99467877628663 -4.62625480351576
|
|
3
|
|
0.32710749295591 2 -1.18581709237904 3.27791182555256
|
|
-4.30953365851709
|
|
0.40386049488084 2 -0.70059682431254 -0.90782657217924
|
|
1.08137478433683
|
|
0.42226717369791 2 1.49548239538462 -3.43005846323100
|
|
3.88776308037275
|
|
|
|
Mo GTH-PBE0-q6 GTH-HYB-q6
|
|
1 0 5 0
|
|
0.69924765956906 2 8.28975700772989 0.02451580185778
|
|
3
|
|
0.68394456576575 2 1.84963988711039 -0.38826864407705
|
|
1.03498625056516
|
|
0.81788756256954 2 0.57178403276070 -0.49117538184499
|
|
0.89553905618668
|
|
0.45671141941509 2 -2.76646456673513 3.00196546466908
|
|
-6.84595507429151
|
|
|
|
Mo GTH-PBE0-q14 GTH-HYB-q14
|
|
3 6 5 0
|
|
0.43064119171061 2 29.32102650670259 -4.80483287524899
|
|
3
|
|
0.31965033633187 2 0.12150210630104 2.76200116087461
|
|
-3.55902387888448
|
|
0.42319493350798 2 -0.18480919295122 -0.72874244626632
|
|
0.86334927633525
|
|
0.42087608961763 2 1.21667267254061 -2.68646756239123
|
|
3.04396694191666
|
|
|
|
Tc GTH-PBE0-q7 GTH-HYB-q7
|
|
1 0 6 0
|
|
0.67754700419494 2 13.40029528920624 0.00053298981652
|
|
3
|
|
0.70793026052058 2 0.64394052629195 -0.16897059017612
|
|
0.36100356188127
|
|
0.76967894480353 2 0.14750502796165 -0.24570904265524
|
|
0.67485366611329
|
|
0.52027086986784 2 -6.10410158481007 -0.32714060905811
|
|
0.74315406731166
|
|
|
|
Tc GTH-PBE0-q15 GTH-HYB-q15
|
|
3 6 6 0
|
|
0.43429870375563 2 26.90904595619060 -4.62901623570097
|
|
3
|
|
0.32446604024342 2 -0.18250860456390 3.34056928880140
|
|
-4.31045696352169
|
|
0.42718875269414 2 -0.24066312514254 -0.82214759705681
|
|
0.97475760863501
|
|
0.43260231382053 2 1.21825011783871 -2.67400690674055
|
|
3.03133605326424
|
|
|
|
Ru GTH-PBE0-q8 GTH-HYB-q8
|
|
1 0 7 0
|
|
0.59704362243901 1 5.04862208794706
|
|
3
|
|
0.64239515525341 2 4.58653568612835 -1.80336636907556
|
|
2.32894087185322
|
|
0.67937842038663 2 3.27634517667268 -2.42128069169986
|
|
2.86454601339023
|
|
0.38068638481325 2 -15.45205920507663 13.58045059737690
|
|
-15.39883605661412
|
|
|
|
Ru GTH-PBE0-q16 GTH-HYB-q16
|
|
3 6 7 0
|
|
0.43111975150987 2 27.74049843506821 -5.13680913545838
|
|
3
|
|
0.31655486030481 2 -0.31601472196459 3.71549052064524
|
|
-4.79521326371757
|
|
0.43971986580461 2 0.11104391798670 -1.27757283948438
|
|
1.51366897848494
|
|
0.43811081622225 2 1.50925783692669 -2.94305569014188
|
|
3.33463687935592
|
|
|
|
Rh GTH-PBE0-q9 GTH-HYB-q9
|
|
1 0 8 0
|
|
0.60446456149035 1 4.74070968386003
|
|
3
|
|
0.61418620946200 2 4.99600624057874 -1.92979892429782
|
|
2.51267523996024
|
|
0.69476015697385 2 2.58401313185074 -1.27989019628063
|
|
1.51578092132523
|
|
0.37008023175397 2 -16.80285975383213 14.71821722213055
|
|
-16.68896482000961
|
|
|
|
Rh GTH-PBE0-q17 GTH-HYB-q17
|
|
3 6 8 0
|
|
0.42842520612271 2 25.87806515172469 -4.90641817872346
|
|
3
|
|
0.32516394030041 2 -0.66156553200977 3.89281360402188
|
|
-4.81434594353470
|
|
0.38422556846447 2 -0.91568830604797 -0.00570178622687
|
|
0.00745730942545
|
|
0.43434573095321 2 1.57178448619001 -3.01217249019836
|
|
3.41297694865990
|
|
|
|
Pd GTH-PBE0-q10 GTH-HYB-q10
|
|
1 0 9 0
|
|
0.59843131025832 1 5.31408631044058
|
|
3
|
|
0.59146868883493 2 5.34938647456911 -2.06239016000362
|
|
2.63823231924931
|
|
0.66166253831106 2 2.74032398497128 -1.51135287578910
|
|
1.84775415507685
|
|
0.43848411593728 2 -3.72231270061125 -0.80738893218945
|
|
0.81573866804340
|
|
|
|
Pd GTH-PBE0-q18 GTH-HYB-q18
|
|
2 6 10 0
|
|
0.41483156974856 2 26.07643102665077 -4.80812209721901
|
|
3
|
|
0.31392211658741 2 -0.16108893753446 4.38486574241950
|
|
-5.58314492872822
|
|
0.42106112738585 2 -0.04114491061354 -1.07795080817847
|
|
1.26632830770458
|
|
0.44079443289907 2 1.63035583943482 -3.09368865287303
|
|
3.50157737105594
|
|
Ag GTH-PBE0-q1 GTH-HYB-q1
|
|
1 0 0 0
|
|
0.50802017492994 1 -0.54292369761194
|
|
3
|
|
0.83778955636234 3 0.74784882815703 0.12557960606063 -0.06394621957591
|
|
-0.43210006841902 0.24639363868995
|
|
-0.34950226348935
|
|
0.93514361522882 2 0.51355576014448 0.01596438446320
|
|
-0.33896581664808
|
|
1.16633048198313 1 -0.04574040230135
|
|
|
|
Ag GTH-PBE0-q11 GTH-HYB-q11
|
|
1 0 10 0
|
|
0.57051548685445 1 -0.09902041556941
|
|
3
|
|
0.52696424250079 3 9.45096565585420 -5.27424466978921 0.99705036044107
|
|
8.39492070978198 -2.57436727566402
|
|
2.02769676760576
|
|
0.62485067151069 2 3.90678516394953 -1.68580269309395
|
|
2.06121242861523
|
|
0.40569649945359 2 -2.72572978591473 -0.43354824809407
|
|
0.39152630825362
|
|
|
|
Ag GTH-PBE0-q19 GTH-HYB-q19
|
|
3 6 10 0
|
|
0.40000873023846 3 24.28020988542866 -4.18714345301920 -0.00012896937783
|
|
3
|
|
0.31596649183087 2 0.70897609627265 4.28491077644685
|
|
-5.51903766578476
|
|
0.41688667190825 2 -0.18671725447569 -0.61441770950584
|
|
0.72558436210258
|
|
0.45659304612948 2 1.75105130854762 -3.09368842961664
|
|
3.50740256195776
|
|
|
|
Cd GTH-PBE0-q2 GTH-HYB-q2
|
|
2 0 0 0
|
|
0.64702646287163 1 -0.28576183462600
|
|
3
|
|
0.82877275215157 3 1.25718580721299 0.12565622458502 -0.06401265144966
|
|
-0.42193423065672 0.24644084656639
|
|
-0.34822146680512
|
|
0.95659389564854 2 0.47729642788666 0.22068696817046
|
|
-0.46016018814145
|
|
1.16632636822175 1 0.12850582127214
|
|
|
|
Cd GTH-PBE0-q12 GTH-HYB-q12
|
|
2 0 10 0
|
|
0.54990983933345 1 3.58284869671568
|
|
3
|
|
0.49133627560534 3 9.57505460111268 -6.50696162723984 1.80458394707335
|
|
11.30557492900403 -4.65940547711078
|
|
3.69700311456961
|
|
0.59804546504344 2 4.16280784131309 -1.88408384341597
|
|
2.21196419144355
|
|
0.37829982926779 2 -6.33694767121711 1.53571054931180
|
|
-1.74136700614272
|
|
|
|
Cd GTH-PBE0-q20 GTH-HYB-q20
|
|
4 6 10 0
|
|
0.40073336113741 3 24.08083672353305 -4.25130903445247 0.00062344240435
|
|
3
|
|
0.32248958376740 2 0.72227593633257 4.28491142766645
|
|
-5.77037920170868
|
|
0.40849985116683 2 -0.19402634177792 -0.61441719569097
|
|
0.65278493918447
|
|
0.45560775891414 2 1.75127456054315 -3.09368824980752
|
|
3.50822199349643
|
|
|
|
In GTH-PBE0-q3 GTH-HYB-q3
|
|
2 1 0 0
|
|
0.60940999992060 1 5.18474278126971
|
|
3
|
|
0.68892013083685 3 0.56231356598265 0.99900260326698 -0.48094091802369
|
|
-2.07195570900944 1.24178220601691
|
|
-0.98562869814734
|
|
0.76410169218900 2 0.10595430883221 0.42328454766605
|
|
-0.50088031012584
|
|
1.15517970754923 1 0.11599921537823
|
|
|
|
In GTH-PBE0-q13 GTH-HYB-q13
|
|
2 1 10 0
|
|
0.53199624504295 1 2.75583080671391
|
|
3
|
|
0.47969206411172 3 11.28770235017640 -6.57349292624193 1.50685079113497
|
|
10.95152074746693 -3.89069091579510
|
|
3.09094935931690
|
|
0.57138592827629 2 4.80323118904018 -2.21705571168694
|
|
2.63722279943672
|
|
0.37704169412738 2 -4.00786962487250 -0.84012922781875
|
|
0.95152969036625
|
|
|
|
In GTH-PBE0-q21 GTH-HYB-q21
|
|
4 7 10 0
|
|
0.39615940566393 3 24.12735014043723 -4.32241279127189 -0.06849040765218
|
|
3
|
|
0.31965221942948 2 0.69299589660078 4.28491149498402
|
|
-5.73722533457192
|
|
0.39605863141660 2 -0.16630393881574 -0.61441767361260
|
|
0.66114191841216
|
|
0.45465668843642 2 1.75101522323812 -3.09368835064100
|
|
3.55958781983036
|
|
|
|
Sn GTH-PBE0-q4 GTH-HYB-q4
|
|
2 2 0 0
|
|
0.60250465201545 1 6.21263833738331
|
|
3
|
|
0.56874605826694 3 1.56461730431162 1.46995739917850 -1.17853010300458
|
|
-3.81408699034861 3.04308068471527
|
|
-2.41482930801345
|
|
0.63873813118572 2 0.52285149352146 0.40321234391824
|
|
-0.47776446525932
|
|
0.98021827275691 1 0.19637716765051
|
|
|
|
Sn GTH-PBE0-q14 GTH-HYB-q14
|
|
2 2 10 0
|
|
0.52075828252225 1 3.15029412306444
|
|
3
|
|
0.47833781411648 3 11.03238361922107 -6.57351240599243 1.50686634807257
|
|
10.70484675624732 -3.89070744657734
|
|
3.04272888301357
|
|
0.56318223175774 2 4.65491519558324 -2.21706753747295
|
|
2.58773418043698
|
|
0.37810562957362 2 -3.95714736864954 -0.84012824117957
|
|
0.95280903011065
|
|
|
|
Sn GTH-PBE0-q22 GTH-HYB-q22
|
|
4 8 10 0
|
|
0.39146716405196 3 24.16868463241103 -4.62168571063043 -0.08865980747581
|
|
3
|
|
0.31973634999738 2 0.73072838533822 4.28490847123317
|
|
-5.74621939277471
|
|
0.38471215420847 2 -0.12301176044749 -0.61441783168889
|
|
0.66314595541886
|
|
0.45368377182797 2 1.75140685311970 -3.09368813607650
|
|
3.59498667559601
|
|
|
|
Sb GTH-PBE0-q5 GTH-HYB-q5
|
|
2 3 0 0
|
|
0.58737300085018 2 7.78618875887735 -0.01031229687603
|
|
3
|
|
0.55823161780698 3 1.44936917852759 1.26138137514526 -0.92320643728395
|
|
-3.12764073254119 2.38377489526980
|
|
-1.89001253480294
|
|
0.62138187461410 2 0.55814792582786 0.30486534327961
|
|
-0.36313529580355
|
|
0.88235919001753 1 0.25986482729674
|
|
|
|
Sb GTH-PBE0-q15 GTH-HYB-q15
|
|
2 3 10 0
|
|
0.50487390609761 1 3.30758051797580
|
|
3
|
|
0.47751052482469 3 11.17249402813559 -6.57350903210994 1.50686497092028
|
|
10.70566034061798 -3.89070734339947
|
|
2.85910244881589
|
|
0.54733381599840 2 4.66110563882994 -2.21706690518403
|
|
2.58669131803780
|
|
0.38015394895180 2 -3.81111585724043 -0.84012852670136
|
|
0.95278346675863
|
|
|
|
Sb GTH-PBE0-q23 GTH-HYB-q23
|
|
4 9 10 0
|
|
0.38564172004109 3 24.18386183210129 -4.56547037007209 -0.16195628533373
|
|
3
|
|
0.32428329125072 2 0.71586296336812 4.28490985032661
|
|
-5.81961152277513
|
|
0.38389298798265 2 -0.13697903283234 -0.61441780951555
|
|
0.71723930254037
|
|
0.44856581319806 2 1.76125710645280 -3.09368850504239
|
|
3.59147311147154
|
|
|
|
Te GTH-PBE0-q6 GTH-HYB-q6
|
|
2 4 0 0
|
|
0.57343022542948 2 8.60957417444172 -0.02534912452473
|
|
3
|
|
0.57607318076947 3 1.38733300149565 0.97904211145183 -0.48652580145062
|
|
-2.05235824014139 1.25573766075236
|
|
-0.99528687210704
|
|
0.58947360841012 2 0.76373228558752 0.32398798007347
|
|
-0.39416067897667
|
|
0.80400219284452 1 0.33288293060172
|
|
|
|
Te GTH-PBE0-q16 GTH-HYB-q16
|
|
2 4 10 0
|
|
0.50346956549268 1 3.53174801937635
|
|
3
|
|
0.47252877113727 3 11.03733419716280 -6.57350867998339 1.50686578155223
|
|
10.70352637355877 -3.89070677550939
|
|
2.70856800129348
|
|
0.52928652859083 2 4.57332243319924 -2.21706620242192
|
|
2.59635350340785
|
|
0.38550494172305 2 -3.81934140040279 -0.84012785698510
|
|
0.85297305605126
|
|
|
|
Te GTH-PBE0-q24 GTH-HYB-q24
|
|
4 10 10 0
|
|
0.38416007821120 3 24.16766587553985 -4.38560683824319 -0.36040441315003
|
|
3
|
|
0.32245964658674 2 0.79734580137142 4.28491027302847
|
|
-5.89211204532462
|
|
0.34353961662934 2 -0.19036306001347 -0.61441762578327
|
|
0.67188786679236
|
|
0.45317002060594 2 1.75487723664600 -3.09368861736335
|
|
3.69447644156298
|
|
|
|
I GTH-PBE0-q7 GTH-HYB-q7
|
|
2 5 0 0
|
|
0.55638070081352 1 8.10341471866546
|
|
3
|
|
0.53246200002144 3 2.32875476441843 1.00399549511324 -0.95921812652345
|
|
-2.85581031411179 2.47656443078700
|
|
-1.96559752028211
|
|
0.58816407712427 2 0.90505098097286 0.42507035172122
|
|
-0.50834367048510
|
|
0.72819514840620 1 0.47900910896619
|
|
|
|
I GTH-PBE0-q17 GTH-HYB-q17
|
|
2 5 10 0
|
|
0.49429374434813 1 4.23105091022912
|
|
3
|
|
0.46803861527378 3 10.97319338915770 -6.57351418215408 1.50686936173798
|
|
10.67643938501275 -3.89071011651397
|
|
2.62954159958657
|
|
0.50625878563079 2 4.57688012423255 -2.21706536298350
|
|
2.69613644847953
|
|
0.39072337294807 2 -3.63155198694280 -0.84012790097386
|
|
0.61561361754614
|
|
|
|
I GTH-PBE0-q25 GTH-HYB-q25
|
|
4 11 10 0
|
|
0.38354490370177 3 24.15347856002845 -4.52262082512189 -0.53385361303014
|
|
3
|
|
0.32249567432469 2 0.98405868054030 4.28490994941777
|
|
-5.99057772129149
|
|
0.31952296445258 2 -0.20496500423781 -0.61441752750250
|
|
0.66920607711536
|
|
0.44759404763608 2 1.75453677853032 -3.09368809508546
|
|
3.77011676407366
|
|
|
|
Xe GTH-PBE0-q8 GTH-HYB-q8
|
|
2 6 0 0
|
|
0.55611096910356 1 8.03345846178171
|
|
3
|
|
0.53081143059979 3 2.23057118319106 1.20037103280469 -0.99851221659633
|
|
-3.17141673234382 2.57812690911198
|
|
-2.04559003274302
|
|
0.58134912207345 2 0.79515829567187 0.59123326917291
|
|
-0.70537810651950
|
|
0.67564108609040 1 0.55791089497162
|
|
|
|
Xe GTH-PBE0-q18 GTH-HYB-q18
|
|
2 6 10 0
|
|
0.49338576977126 1 4.77508666133828
|
|
3
|
|
0.46368904304838 3 10.87303273732963 -6.57351000214475 1.50686625260471
|
|
10.57490398027495 -3.89070809229336
|
|
2.57007527279090
|
|
0.48962276965223 2 4.57663862652297 -2.21706550019791
|
|
2.68429640888757
|
|
0.40139687003326 2 -3.56098042880444 -0.84012794100895
|
|
0.42801625785957
|
|
|
|
Xe GTH-PBE0-q26 GTH-HYB-q26
|
|
4 12 10 0
|
|
0.38165009343080 3 24.23551002456779 -4.72655615648896 -0.62659900296555
|
|
3
|
|
0.32969139904140 2 1.12081970133515 4.28490997697466
|
|
-6.26462202139752
|
|
0.32055871939848 2 -0.20404540216319 -0.61441732797669
|
|
0.65867153902447
|
|
0.44526479488643 2 1.76227861176122 -3.09368841141630
|
|
3.76640470742693
|
|
|
|
Cs GTH-PBE0-q1 GTH-HYB-q1
|
|
1 0 0 0
|
|
1.60180737638063 0
|
|
3
|
|
0.88589211892268 3 0.97367765113559 -0.06478512102303 -0.18759523125913
|
|
-0.03417082993232 0.57685708684992
|
|
-0.29822152524403
|
|
1.31281974137530 2 0.08128387252363 0.73219285694553
|
|
0.55942826949156
|
|
1.03807231368874 1 -0.65664783488352
|
|
|
|
Cs GTH-PBE0-q9 GTH-HYB-q9
|
|
3 6 0 0
|
|
0.53999225753278 2 33.31405498035927 -2.92127853361283
|
|
4
|
|
0.46210161474489 2 -3.32297673646667 2.45565203542418
|
|
-3.17024137152530
|
|
0.36646483228382 2 -4.95087972108071 0.84038940511490
|
|
-1.08177119692586
|
|
0.76212597959200 1 0.19848334320607
|
|
0.60555867969517 1 -1.55180397266991
|
|
|
|
Ba GTH-PBE0-q2 GTH-HYB-q2
|
|
2 0 0 0
|
|
1.11838007017025 1 0.00001746003551
|
|
3
|
|
1.10898674688305 3 1.66325532469758 -0.44754787310644 -0.13878356155945
|
|
0.44750231428767 0.18681590548931
|
|
-0.18184001727304
|
|
1.26647029926087 2 0.82001196794440 -0.37173282815640
|
|
0.39891644414787
|
|
0.86063234330597 1 -0.83424045283420
|
|
|
|
Ba GTH-PBE0-q10 GTH-HYB-q10
|
|
4 6 0 0
|
|
0.54077175145532 3 24.49832787564978 -2.47217019930517 -0.01012845315317
|
|
4
|
|
0.47390027083188 2 0.26514070331786 1.16931672300208
|
|
-1.50762349979991
|
|
0.38376884896368 2 0.79806966679881 -1.61683797246029
|
|
2.06158009408717
|
|
0.67039356773759 1 0.42275312226649
|
|
0.32339049028503 1 -19.65223561008490
|
|
|
|
La GTH-PBE0-q3 GTH-HYB-q3
|
|
NA
|
|
|
|
La GTH-PBE0-q11 GTH-HYB-q11
|
|
4 6 1 0
|
|
0.53541641123510 3 20.71023845924250 -1.70521057451977 0.01077674403516
|
|
4
|
|
0.53539003899622 2 -0.08721494869961 1.07859772819360
|
|
-1.38944995733806
|
|
0.31274586876657 2 0.05342697720001 0.67328786266353
|
|
-0.58692271040998
|
|
0.60959007451796 1 0.35828019679681
|
|
0.29939512349648 1 -18.49576719400418
|
|
|
|
La GTH-PBE0-q29 GTH-HYB-q29
|
|
NA
|
|
|
|
|
|
Ce GTH-PBE0-q4 GTH-HYB-q4
|
|
NA
|
|
|
|
Ce GTH-PBE0-q12 GTH-HYB-q12
|
|
4 6 0 2
|
|
0.53435757651766 2 19.33597409516442 -0.89936227505848
|
|
4
|
|
0.51732201392828 2 1.34414396552510 0.63822694658629
|
|
-1.60604915368129
|
|
0.47311504429290 2 0.81693133391227 0.82459322684865
|
|
-1.56539220158009
|
|
0.67625914117693 1 0.12523959923852
|
|
0.30660474986256 1 -17.24501129549348
|
|
|
|
Ce GTH-PBE0-q30 GTH-HYB-q30
|
|
6 12 11 1
|
|
0.20018046697634 2 148.04808780577542 3.95315078074725
|
|
4
|
|
0.23848299556286 2 2.25608464318362 4.21351945705851
|
|
-5.42452098133004
|
|
0.16800281591196 3 -4.43034157943189 11.78843538915458 0.01475922416540
|
|
-14.00250142123194 -0.03492627671968
|
|
-0.05977747823639
|
|
0.17173826590265 1 -15.11583925205440
|
|
0.26526564875676 1 -4.75612850738450
|
|
|
|
|
|
Pr GTH-PBE0-q5 GTH-HYB-q5
|
|
NA
|
|
|
|
Pr GTH-PBE0-q13 GTH-HYB-q13
|
|
4 6 0 3
|
|
0.53198542925641 2 18.62864446039294 -0.55108049613786
|
|
4
|
|
0.51278990225639 2 1.38256224037481 0.59345298036410
|
|
-1.77080954792058
|
|
0.47443716711604 2 1.18249217700265 0.81048936880435
|
|
-1.88018580633871
|
|
0.94364051959013 1 0.01790809766014
|
|
0.30124403904183 1 -17.98035633038880
|
|
|
|
Pr GTH-PBE0-q31 GTH-HYB-q31
|
|
NA
|
|
|
|
|
|
Nd GTH-PBE0-q6 GTH-HYB-q6
|
|
NA
|
|
|
|
Nd GTH-PBE0-q14 GTH-HYB-q14
|
|
4 6 0 4
|
|
0.53013348166446 2 17.82426062499690 -0.41541921627862
|
|
4
|
|
0.50050084762794 2 1.50212320772235 0.83693598645692
|
|
-2.16328704349505
|
|
0.49837939883910 2 0.84178912345450 0.69852371228844
|
|
-1.64918377206728
|
|
0.13303047089356 1 -0.81215053464021
|
|
0.29519696885961 1 -18.60491701993735
|
|
|
|
Nd GTH-PBE0-q32 GTH-HYB-q32
|
|
NA
|
|
|
|
|
|
Pm GTH-PBE0-q7 GTH-HYB-q7
|
|
NA
|
|
|
|
Pm GTH-PBE0-q15 GTH-HYB-q15
|
|
4 6 0 5
|
|
0.52625344843153 2 18.12179072573204 -0.49421202208697
|
|
4
|
|
0.48670159731466 2 1.38587752366847 0.98130644198194
|
|
-2.51838377119435
|
|
0.46633527633952 2 0.16625241117531 0.66106596241793
|
|
-1.56810770558228
|
|
0.40737206690801 1 -0.75317022559862
|
|
0.29156169903050 1 -19.30611529206545
|
|
|
|
Pm GTH-PBE0-q33 GTH-HYB-q33
|
|
NA
|
|
|
|
|
|
Sm GTH-PBE0-q8 GTH-HYB-q8
|
|
NA
|
|
|
|
Sm GTH-PBE0-q16 GTH-HYB-q16
|
|
4 6 0 6
|
|
0.52678698025111 2 17.25992731023941 -0.72666074908696
|
|
4
|
|
0.47629788750401 2 1.75168139694860 1.03129404190589
|
|
-2.65222089042538
|
|
0.47857755085632 2 -0.09253980512161 0.46790098546903
|
|
-1.11253883184716
|
|
0.41330925499548 1 -0.62837220867217
|
|
0.28464783936611 1 -19.97353809486555
|
|
|
|
Sm GTH-PBE0-q34 GTH-HYB-q34
|
|
NA
|
|
|
|
|
|
Eu GTH-PBE0-q9 GTH-HYB-q9
|
|
NA
|
|
|
|
Eu GTH-PBE0-q17 GTH-HYB-q17
|
|
4 6 0 7
|
|
0.53268718126670 2 17.50211153628687 -0.84318971061728
|
|
4
|
|
0.47146282201853 2 1.34524136336253 1.12914153584368
|
|
-2.90364447556059
|
|
0.46512008149310 2 0.51830897219858 0.90207846137691
|
|
-2.13765353678028
|
|
0.48257240411484 1 -0.40741641287993
|
|
0.28120292052529 1 -20.94650944261345
|
|
|
|
Eu GTH-PBE0-q35 GTH-HYB-q35
|
|
NA
|
|
|
|
|
|
Gd GTH-PBE0-q10 GTH-HYB-q10
|
|
NA
|
|
|
|
Gd GTH-PBE0-q18 GTH-HYB-q18
|
|
4 6 0 8
|
|
0.51613843736496 2 17.52570549076514 -0.73214194357258
|
|
4
|
|
0.46085142316525 2 1.56878456319825 1.19135827828136
|
|
-3.04117423389506
|
|
0.43695047070421 2 -0.06327029635477 0.66549127655951
|
|
-1.68913171475526
|
|
0.48521135338359 1 -0.52528255262114
|
|
0.27356573543167 1 -21.93083285683965
|
|
|
|
Gd GTH-PBE0-q36 GTH-HYB-q36
|
|
NA
|
|
|
|
|
|
Tb GTH-PBE0-q11 GTH-HYB-q11
|
|
NA
|
|
|
|
Tb GTH-PBE0-q19 GTH-HYB-q19
|
|
4 6 0 9
|
|
0.51617098165271 2 17.62064201007797 -0.97656643234548
|
|
4
|
|
0.44658081119357 2 1.84341322388096 1.32962190886466
|
|
-3.42752865656896
|
|
0.41486018211781 2 0.56031402042913 1.17685610049091
|
|
-2.77549601132593
|
|
0.46435364959492 1 -0.61419333903798
|
|
0.26854754719939 1 -22.90717568269188
|
|
|
|
Tb GTH-PBE0-q37 GTH-HYB-q37
|
|
NA
|
|
|
|
|
|
Dy GTH-PBE0-q12 GTH-HYB-q12
|
|
NA
|
|
|
|
Dy GTH-PBE0-q20 GTH-HYB-q20
|
|
4 6 0 10
|
|
0.51237674648222 2 16.97830593398394 -0.95074748462653
|
|
4
|
|
0.44022767307411 2 2.04839288877739 1.37231393052106
|
|
-3.55838654811315
|
|
0.44657854725135 2 0.01590683762001 0.86333394613079
|
|
-1.95196136263555
|
|
0.46318277124423 1 -0.56022688605238
|
|
0.26160351026443 1 -24.02796080001765
|
|
|
|
Dy GTH-PBE0-q38 GTH-HYB-q38
|
|
NA
|
|
|
|
|
|
Ho GTH-PBE0-q13 GTH-HYB-q13
|
|
NA
|
|
|
|
Ho GTH-PBE0-q21 GTH-HYB-q21
|
|
4 6 0 11
|
|
0.50932497337287 2 16.78497538075158 -1.16494115576969
|
|
4
|
|
0.43162589601497 2 2.05934067714896 1.42219486118282
|
|
-3.66124505411896
|
|
0.42428247269309 2 0.36491765490116 0.99398777487478
|
|
-2.35789939794171
|
|
0.44438521118142 1 -0.64630370549668
|
|
0.25512304437773 1 -25.29676648986801
|
|
|
|
Ho GTH-PBE0-q39 GTH-HYB-q39
|
|
NA
|
|
|
|
|
|
Er GTH-PBE0-q14 GTH-HYB-q14
|
|
NA
|
|
|
|
Er GTH-PBE0-q22 GTH-HYB-q22
|
|
4 6 0 12
|
|
0.50627672793144 2 17.09456098470777 -1.42811135465731
|
|
4
|
|
0.41983108175722 2 2.13498834243347 1.54121528153161
|
|
-3.98779736442798
|
|
0.41367671505236 2 0.03509144884873 0.96870347190254
|
|
-2.29261755677130
|
|
0.41397364595134 1 -0.94075383973219
|
|
0.24905726926693 1 -26.88761159902912
|
|
|
|
Er GTH-PBE0-q40 GTH-HYB-q40
|
|
NA
|
|
|
|
|
|
Tm GTH-PBE0-q15 GTH-HYB-q15
|
|
NA
|
|
|
|
Tm GTH-PBE0-q23 GTH-HYB-q23
|
|
4 6 0 13
|
|
0.50363922263936 2 17.45444818346997 -1.62731960474459
|
|
4
|
|
0.41320795289690 2 1.90566195987040 1.59636945935578
|
|
-4.13339845154859
|
|
0.41701590951248 2 -0.09359236430931 0.94152785761879
|
|
-2.22194146829111
|
|
0.38638244799444 1 -1.26025939367907
|
|
0.24382568929796 1 -28.40483686212179
|
|
|
|
Tm GTH-PBE0-q41 GTH-HYB-q41
|
|
NA
|
|
|
|
|
|
Yb GTH-PBE0-q16 GTH-HYB-q16
|
|
NA
|
|
|
|
Yb GTH-PBE0-q24 GTH-HYB-q24
|
|
4 6 0 14
|
|
0.50110122903260 2 17.37756444863115 -1.75277408291166
|
|
4
|
|
0.40020567427740 2 2.01878077108036 1.85663892628922
|
|
-4.80823826448902
|
|
0.41489047733704 2 -0.91916018136833 0.69958324684585
|
|
-1.69347142453191
|
|
0.44493534907879 1 -0.84126538039618
|
|
0.23863839249712 1 -30.12563669962062
|
|
|
|
Yb GTH-PBE0-q42 GTH-HYB-q42
|
|
NA
|
|
|
|
|
|
Lu GTH-PBE0-q17 GTH-HYB-q17
|
|
NA
|
|
|
|
Lu GTH-PBE0-q25 GTH-HYB-q25
|
|
4 6 1 14
|
|
0.49583483079839 2 17.17043569605160 -1.64109589504679
|
|
4
|
|
0.39182699303787 2 2.18878041555740 2.09462166603810
|
|
-5.40480197418556
|
|
0.39175078362195 2 -0.71317231045242 1.15403962414441
|
|
-2.73064191177908
|
|
0.43495938919755 1 -1.11223182438336
|
|
0.23256040661235 1 -32.04581989027864
|
|
|
|
Lu GTH-PBE0-q43 GTH-HYB-q43
|
|
NA
|
|
|
|
Hf GTH-PBE0-q4 GTH-HYB-q4
|
|
NA
|
|
|
|
Hf GTH-PBE0-q12 GTH-HYB-q12
|
|
4 6 2 0
|
|
0.56024986918279 2 15.58183675575812 -2.43725929706424
|
|
3
|
|
0.31668480966579 3 -10.61724905703433 27.37270654095755 -14.96161645136482
|
|
-59.66226373884808 38.63063327958110
|
|
-30.65264219248499
|
|
0.36225945350842 2 -9.64231764786050 9.22329592547209
|
|
-10.91772022983422
|
|
0.41558095611635 2 -2.74995447868884 0.48132614154593
|
|
-0.54586947951828
|
|
|
|
Ta GTH-PBE0-q5 GTH-HYB-q5
|
|
2 0 3 0
|
|
0.75415255406993 1 3.64060307231757
|
|
3
|
|
0.59795825694692 2 2.00513799429726 -1.17236670703725
|
|
3.06511786626490
|
|
0.77092296395642 2 0.51859427753826 -0.50082521965028
|
|
1.21475965000048
|
|
0.53439339128827 2 -2.20224336246547 0.73493469550423
|
|
-1.68665197722005
|
|
|
|
Ta GTH-PBE0-q13 GTH-HYB-q13
|
|
4 6 3 0
|
|
0.55008706870761 2 13.35250228411079 -2.24819584211888
|
|
3
|
|
0.40157026215959 3 -4.34446910892908 4.17649624370190 1.87560457704440
|
|
-2.34133621599048 -4.84279720882884
|
|
3.84360129123081
|
|
0.35658035013143 2 -7.58045016210461 8.17895578918129
|
|
-9.67807668788804
|
|
0.41821865050474 2 -1.11319164246452 -0.87532794186156
|
|
0.99271959396631
|
|
|
|
W GTH-PBE0-q6 GTH-HYB-q6
|
|
2 0 4 0
|
|
0.71819020811850 1 10.67476033024212
|
|
3
|
|
0.46026111971902 2 5.80351117419071 -2.07062684292468
|
|
2.67316354940468
|
|
0.72686075373307 2 1.78876010241614 -2.55400823139287
|
|
3.02213969003300
|
|
0.50218359734451 2 -10.59724161423543 6.44789391214313
|
|
-7.29780041054812
|
|
|
|
W GTH-PBE0-q14 GTH-HYB-q14
|
|
4 6 4 0
|
|
0.54002731291602 2 13.34774010869628 -2.19682078694050
|
|
3
|
|
0.39797497159743 3 -4.05609274734051 3.83543754728059 2.23316492601536
|
|
-1.31912871453640 -5.76603429975949
|
|
4.57671938747027
|
|
0.35354495615670 2 -7.38257873133856 8.11232847899823
|
|
-9.59870666582495
|
|
0.41215610216168 2 -0.95438474513300 -1.06744667756418
|
|
1.21063277974058
|
|
|
|
Re GTH-PBE0-q7 GTH-HYB-q7
|
|
2 0 5 0
|
|
0.69298231544817 1 8.20756968809177
|
|
3
|
|
0.52627160536447 2 2.26947142732698 -1.36659450033267
|
|
3.59348090599270
|
|
0.74640902324449 2 0.49733683138121 -0.39099212775483
|
|
0.98664719709702
|
|
0.50059318208396 2 -3.69370857603106 0.83544056577466
|
|
-1.90390901071021
|
|
|
|
Re GTH-PBE0-q15 GTH-HYB-q15
|
|
4 6 5 0
|
|
0.52997285904335 2 13.33436905301462 -2.20630082936233
|
|
3
|
|
0.39449957252489 3 -3.61872732446956 3.15477963662119 2.85593652687816
|
|
0.57231583331367 -7.37399187530555
|
|
5.85270030911471
|
|
0.35250886769809 2 -6.94121285743459 7.56675933361921
|
|
-8.95302008759301
|
|
0.40184294758555 2 -0.89971015667554 -1.14916973974504
|
|
1.30348552217080
|
|
|
|
Os GTH-PBE0-q8 GTH-HYB-q8
|
|
2 0 6 0
|
|
0.64507151603827 1 10.73286277449444
|
|
3
|
|
0.53177373753989 2 2.44691623540353 -1.08870944404561
|
|
2.86729238591781
|
|
0.69335559363265 2 0.46207466181081 -0.55128652345341
|
|
1.32282482123873
|
|
0.47739995280709 2 -4.53497158119657 0.72115631033119
|
|
-1.63531937524880
|
|
|
|
Os GTH-PBE0-q16 GTH-HYB-q16
|
|
4 6 6 0
|
|
0.51992634929299 2 13.40287732367145 -2.21907397920540
|
|
3
|
|
0.39116041267532 3 -3.19951959252712 2.36002776791603 3.61102936368631
|
|
2.82627585968620 -9.32363273065727
|
|
7.39926617410499
|
|
0.34932734462228 2 -6.77016191822609 7.52932078172420
|
|
-8.90879794853579
|
|
0.39266522662355 2 -0.94292266051909 -1.08157466647373
|
|
1.22688116336281
|
|
|
|
Ir GTH-PBE0-q9 GTH-HYB-q9
|
|
2 0 7 0
|
|
0.64182317440841 1 10.73858783892634
|
|
3
|
|
0.51582858732660 2 2.51663527444945 -1.08870878236702
|
|
2.98528585687985
|
|
0.69533566275980 2 0.46227132325161 -0.55141450411545
|
|
1.34242375599999
|
|
0.47174617020559 2 -4.54558101240647 0.72115615861100
|
|
-1.67538915349630
|
|
|
|
Ir GTH-PBE0-q17 GTH-HYB-q17
|
|
4 6 7 0
|
|
0.50988146252237 2 13.34884185543559 -2.31888032076855
|
|
3
|
|
0.38861347952724 3 -2.45167561391414 1.05519374596523 4.67505276128191
|
|
6.24163693235254 -12.07094202815554
|
|
9.57928669808643
|
|
0.34537088840506 2 -6.59291536166301 7.35318123008764
|
|
-8.59817439786289
|
|
0.37865487271445 2 -0.85566147657871 -1.17534747268734
|
|
1.33423941377202
|
|
|
|
Pt GTH-PBE0-q10 GTH-HYB-q10
|
|
1 0 9 0
|
|
0.61777697260177 1 11.03035088916397
|
|
3
|
|
0.53084230754422 2 2.44769893705086 -1.02259918483522
|
|
2.64313354995566
|
|
0.66029808612846 2 0.40839450200127 -0.69558086797303
|
|
1.64770956780822
|
|
0.45427348699716 2 -4.55143776235838 0.92707001260747
|
|
-2.09721853371832
|
|
|
|
Pt GTH-PBE0-q18 GTH-HYB-q18
|
|
3 6 9 0
|
|
0.50039858662197 2 8.67957287434169 -0.29113947694976
|
|
3
|
|
0.29809308506356 3 -6.01454900051217 24.21291522235697 -13.78969416099537
|
|
-53.68675683058370 35.60480776723914
|
|
-28.25959319868022
|
|
0.36040046930173 3 -6.69371000083147 7.17066277379569 0.76690082591818
|
|
-7.20819445027887 -1.81482215859742
|
|
1.28963482154866
|
|
0.34052882103722 2 -8.68989240025152 9.41012046498719
|
|
-10.66902256582315
|
|
|
|
Au GTH-PBE0-q1 GTH-HYB-q1
|
|
1 0 0 0
|
|
0.64996892609238 2 -1.90266521618930 -1.76546863496289
|
|
2
|
|
0.91914287331124 3 1.53946100497690 0.18155475641272 -0.19323569043594
|
|
-0.38879623963039 0.49893764692574
|
|
-0.79194909328247
|
|
1.16302291693143 3 0.47122924805283 0.27504754118185 -0.06236060032456
|
|
-0.49753922785979 0.14757136222343
|
|
-0.23637108624705
|
|
|
|
Au GTH-PBE0-q11 GTH-HYB-q11
|
|
1 0 10 0
|
|
0.59046788628406 1 11.69002632667821
|
|
3
|
|
0.52125944636833 2 2.70196920519093 -1.04613682276737
|
|
2.87085071096505
|
|
0.63876059862787 2 0.42931381734934 -0.86959224600514
|
|
2.07625796927703
|
|
0.44081972890848 2 -4.71911029657447 0.72777082244228
|
|
-1.73035298000374
|
|
|
|
Au GTH-PBE0-q19 GTH-HYB-q19
|
|
3 6 10 0
|
|
0.49174285772121 2 7.20872350652897 0.46180751560279
|
|
3
|
|
0.29437421945982 3 -5.79790358793614 26.10502327569718 -15.17621710646925
|
|
-58.38321766990947 39.18481754272661
|
|
-31.15483456167002
|
|
0.35509604676210 3 -5.86778468570730 4.73148917872969 2.92707134064692
|
|
-0.72361878636216 -6.92677260237464
|
|
4.85924666094793
|
|
0.35395517669265 2 -8.72453912571020 9.49191275419864
|
|
-10.76225477338976
|
|
|
|
Hg GTH-PBE0-q2 GTH-HYB-q2
|
|
2 0 0 0
|
|
0.64005615037534 1 -3.29122654607340
|
|
3
|
|
0.81235732163165 3 1.78295772991649 0.18052940599715 -0.19516474665142
|
|
-0.46590283538746 0.50391489047485
|
|
-0.76193818486235
|
|
1.05376189885119 2 0.48270968370836 0.22470126575976
|
|
-0.50040320010518
|
|
1.10000733281827 1 0.22160903994900
|
|
|
|
Hg GTH-PBE0-q12 GTH-HYB-q12
|
|
2 0 10 0
|
|
0.56993154733177 1 8.32349944051629
|
|
3
|
|
0.52972937615025 2 6.96895373728398 -2.96993839583161
|
|
3.83454938529570
|
|
0.63935768933537 2 3.50642777740271 -1.72279131494822
|
|
2.03818171688725
|
|
0.40842465762247 2 -8.61396361793033 5.00756430280148
|
|
-5.77835782742904
|
|
|
|
Hg GTH-PBE0-q20 GTH-HYB-q20
|
|
4 6 10 0
|
|
0.49183599747192 2 7.15304535049555 0.46355794713638
|
|
3
|
|
0.29455906392265 3 -5.75010236797051 26.10502327693974 -15.17621710349779
|
|
-58.38226532280054 39.18481754544283
|
|
-31.30351545850332
|
|
0.36470096562045 3 -5.90360741137324 4.73148920678418 2.92707137613307
|
|
-0.72361878639024 -6.92677258441547
|
|
4.86124665094224
|
|
0.35395517668345 2 -8.72453912571570 9.49191276663876
|
|
-10.76225477339752
|
|
|
|
Tl GTH-PBE0-q3 GTH-HYB-q3
|
|
2 1 0 0
|
|
0.62647368996369 1 -1.20660372230836
|
|
3
|
|
0.75425159594019 3 1.88170940571513 0.11761501260729 -0.19062689387261
|
|
-0.28332510159270 0.49219565147667
|
|
-0.75278623903067
|
|
0.90689699948709 2 0.75993496288795 0.24793529655134
|
|
-0.54081826599429
|
|
1.06353147551937 1 0.29464540403369
|
|
|
|
Tl GTH-PBE0-q13 GTH-HYB-q13
|
|
2 1 10 0
|
|
0.54949437444551 1 12.44640827784958
|
|
3
|
|
0.51411085490839 2 7.41273994277269 -2.86298734109749
|
|
3.70705243180473
|
|
0.58159466576799 2 4.82880414562003 -3.67321372829693
|
|
4.37371926053054
|
|
0.39714534724662 2 -11.01554724124619 6.42159595383396
|
|
-7.28066338719119
|
|
|
|
Tl GTH-PBE0-q21 GTH-HYB-q21
|
|
4 7 10 0
|
|
0.48228715432011 2 7.16535619511412 0.45794938017063
|
|
3
|
|
0.29070341183403 3 -5.74842546176601 26.10502658453589 -15.17621990757262
|
|
-58.38126277853097 39.18481546056766
|
|
-31.30618060989302
|
|
0.37208527856211 3 -5.90313084339780 4.73149478347705 2.92706635086560
|
|
-0.68981818175140 -6.92676987610893
|
|
4.86977645292901
|
|
0.34775200888636 2 -8.73118388020457 9.49191072152406
|
|
-10.79745918677548
|
|
|
|
Pb GTH-PBE0-q4 GTH-HYB-q4
|
|
2 2 0 0
|
|
0.62364000090222 1 0.77221004541627
|
|
3
|
|
0.70898481414446 3 1.98037479242385 0.06388697414931 -0.19665742345251
|
|
-0.15036792738725 0.50776957859056
|
|
-0.77941908028868
|
|
0.84976932517943 2 0.88734716146093 0.22860202411359
|
|
-0.50575315515017
|
|
0.97200093928749 1 0.46662589482662
|
|
|
|
Pb GTH-PBE0-q14 GTH-HYB-q14
|
|
2 2 10 0
|
|
0.53143611291315 2 12.35492772583736 0.08763839849296
|
|
3
|
|
0.49543734036331 2 8.43300755672636 -3.44003639039893
|
|
4.37224087371150
|
|
0.57153121837397 2 4.99394068046858 -2.89631051820598
|
|
3.43342891748414
|
|
0.40482417973876 2 -7.02630104994527 1.83782695933137
|
|
-2.08559496496839
|
|
|
|
Pb GTH-PBE0-q22 GTH-HYB-q22
|
|
4 8 10 0
|
|
0.47371681419328 2 7.16687246987888 0.46070473872242
|
|
3
|
|
0.28877730835026 3 -5.75048490578438 26.10502182327107 -15.17621262567686
|
|
-58.38174616753566 39.18480346895358
|
|
-31.34567878787686
|
|
0.37255750557032 3 -5.90348507623183 4.73149153049708 2.92706739842061
|
|
-0.70009384522400 -6.92677075336289
|
|
4.88435862159497
|
|
0.34744526642432 2 -8.72582945129158 9.49190998548023
|
|
-10.79448383032680
|
|
|
|
Bi GTH-PBE0-q5 GTH-HYB-q5
|
|
2 3 0 0
|
|
0.61128441938872 1 6.68384428004927
|
|
3
|
|
0.67892565535151 3 1.37759417063711 0.19895415852839 -0.11491887270656
|
|
-0.49279699040239 0.29671919754649
|
|
-0.46104945045358
|
|
0.79885508055645 2 0.66819079503028 0.17027009399781
|
|
-0.37555450814866
|
|
0.93471267207946 1 0.38573665209520
|
|
|
|
Bi GTH-PBE0-q15 GTH-HYB-q15
|
|
2 3 10 0
|
|
0.49575351030461 3 13.04445202017030 0.36104002719347 0.01315257283195
|
|
3
|
|
0.48213958647848 2 9.34567567430157 -3.94512154993918
|
|
5.11961536582392
|
|
0.55002423744642 2 5.77422112027252 -3.17707724180020
|
|
3.77100547506380
|
|
0.39305737093862 2 -6.13531008233501 0.92523271816507
|
|
|
|
Bi GTH-PBE0-q23 GTH-HYB-q23
|
|
4 9 10 0
|
|
0.46410586446270 2 7.16397040233069 0.45311262721551
|
|
3
|
|
0.28687519025442 3 -5.74876593430303 26.10501675618612 -15.17620866097014
|
|
-58.39055545075936 39.18480578253477
|
|
-31.36054775254877
|
|
0.37824034734210 3 -5.89693085061748 4.73149195995514 2.92707002105831
|
|
-0.69614846402099 -6.92677426137030
|
|
4.88328677931254
|
|
0.34948065369247 2 -8.72254786204932 9.49191211399442
|
|
-10.78119092988928
|
|
|
|
Po GTH-PBE0-q6 GTH-HYB-q6
|
|
2 4 0 0
|
|
0.59227260590978 2 8.11685921457819 -0.00287540184852
|
|
3
|
|
0.80468296000970 3 0.32319496485814 0.10537777450781 0.52811380519156
|
|
0.72216867022260 -1.36353978532723
|
|
1.07439925472915
|
|
0.81435842095458 2 0.13711245287733 0.37530593028209
|
|
-0.44505230268145
|
|
0.87752459001074 1 0.46099252226611
|
|
|
|
Po GTH-PBE0-q16 GTH-HYB-q16
|
|
2 4 10 0
|
|
0.49743540214922 3 13.05694114062113 0.33153933895338 -0.06744578603329
|
|
3
|
|
0.47887939734773 2 9.34614745865130 -3.94512051753591
|
|
5.12201954764482
|
|
0.54474232197144 2 5.74746150865124 -3.17707859396190
|
|
3.73962768950176
|
|
0.38845126405265 2 -6.12101174308600 0.92523255535845
|
|
-1.05673345756731
|
|
|
|
Po GTH-PBE0-q24 GTH-HYB-q24
|
|
4 10 10 0
|
|
0.45372801033635 2 7.27792043427947 0.28798287227207
|
|
3
|
|
0.28381004451473 3 -5.83443313963630 26.10502106674624 -15.17621119261499
|
|
-58.39220672323978 39.18480629457009
|
|
-31.36019891143830
|
|
0.38157344915130 3 -5.82331968697793 4.73149053524791 2.92707150061591
|
|
-0.70496021568301 -6.92677409374979
|
|
4.83535670965798
|
|
0.35031168212059 2 -8.78072485948818 9.49191241723744
|
|
-10.77898406186207
|
|
|
|
At GTH-PBE0-q7 GTH-HYB-q7
|
|
2 5 0 0
|
|
0.57854570100851 1 14.03823047722140
|
|
3
|
|
0.67537379951655 3 -0.38752902723062 0.66111842890757 0.27883962554547
|
|
-0.39764791806750 -0.71995437852988
|
|
0.57343910899059
|
|
0.64086765999482 2 0.25345712474904 0.32623089975271
|
|
-0.39584535773553
|
|
0.86810792372362 1 0.37743887453860
|
|
|
|
At GTH-PBE0-q17 GTH-HYB-q17
|
|
2 5 10 0
|
|
0.49711470676275 3 13.05959922753461 0.36237708068645 -0.05189687080116
|
|
3
|
|
0.46509989203309 2 9.33659926409890 -3.94512039823949
|
|
5.11916032583543
|
|
0.52861733058444 2 5.77724806099073 -3.17707666720248
|
|
3.76960483510735
|
|
0.39184496841392 2 -6.13476574663646 0.92523284488507
|
|
-1.05548295601370
|
|
|
|
At GTH-PBE0-q25 GTH-HYB-q25
|
|
4 11 10 0
|
|
0.44569764417885 2 7.28653159905284 0.22431981275979
|
|
3
|
|
0.28100128452649 3 -5.88162499489847 26.10502865006526 -15.17622023462096
|
|
-58.39110987109811 39.18480825945940
|
|
-31.52429232631016
|
|
0.37651351859992 3 -5.80802301131739 4.73149335004363 2.92707006852837
|
|
-0.69791521459452 -6.92677784272569
|
|
4.71857480622526
|
|
0.35317075774170 2 -8.77621410364351 9.49191152104909
|
|
-10.90564444898982
|
|
|
|
Rn GTH-PBE0-q8 GTH-HYB-q8
|
|
2 6 0 0
|
|
0.56658964137194 1 16.14150873076002
|
|
3
|
|
0.63513250807732 3 -0.57892548857852 0.80314766440409 0.29737178069752
|
|
-0.54930653494691 -0.76783445018935
|
|
0.61113917597902
|
|
0.64420536238912 2 0.16105077276862 0.30517448509091
|
|
-0.37271255355224
|
|
0.80622847694103 1 0.46754852232680
|
|
|
|
Rn GTH-PBE0-q18 GTH-HYB-q18
|
|
2 6 10 0
|
|
0.50322128224708 3 13.12919536780443 0.17808032059250 -0.16994331708627
|
|
3
|
|
0.46679019385034 2 9.39536355533251 -3.94512093960064
|
|
5.00251871755564
|
|
0.52929002974366 2 5.76636688943086 -3.17707738827436
|
|
3.69110364545208
|
|
0.39189113777838 2 -6.03902350428643 0.92523279490258
|
|
-1.05651716824735
|
|
|
|
Rn GTH-PBE0-q26 GTH-HYB-q26
|
|
4 12 10 0
|
|
0.43476218264302 2 7.30080803216218 0.18855255700726
|
|
3
|
|
0.27659215878088 3 -5.82982179947157 26.10502824202147 -15.17622215989957
|
|
-58.40476567218267 39.18480838309099
|
|
-31.68950961214898
|
|
0.37190800909793 3 -5.78553697182725 4.73149295708939 2.92706822576379
|
|
-0.71241188656383 -6.92677562083924
|
|
4.59274015984588
|
|
0.35162219194526 2 -8.79900625798071 9.49190967318642
|
|
-11.08064146108636
|
|
|
|
|
|
################################################################################
|