NIOBIUM BASIS SETS FOR THE CRYSTAL PROGRAM
==========================================

TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html

Title:    Niobium Nb all electron basis
Author:   M.D. Towler
When:     May 1995
Use:      LiNbO3 - Ref. 1
          KNbO3 - Ref. 2
Refs:     (1) Unpublished results for LiNbO3 (M.D. Towler 1995)
              Lattice constants a: 5.1705 Ang  c: 13.9860 Ang
                      experiment: (5.1483)       (13.8631) 
                                  +0.43%          +0.89%
              Li coordinate:       0.2713 (cf. expt 0.2829 )
          (1) Spontaneous polarization as a Berry phase of the 
              Hartree-Fock wave function: The case of KNbO3 
              S Dall'Olio et al PRB 56 p.10105 (1997)
              outer d function exponent modified:
               0.200043 --> 0.2308 

'Nb5+'
======
41 8
0 0 9 2.0 1.0
 2666709.75      0.00005
  429735.71875   0.000345
   93967.929688  0.00212
   22981.867188  0.0112
    6411.188477  0.0473
    2022.579468  0.1567
     714.216614  0.3524
     278.302277  0.4239
     113.716339  0.1628
0 1 7 8.0 1.0
    7857.124512 -0.000371  0.000988
    1804.862183 -0.00683   0.00925
     541.891357 -0.0584    0.0562
     187.361191 -0.1478    0.2187
      72.690407  0.211     0.456
      31.476942  0.683     0.4026
      14.315975  0.286     0.1163
0 1 6 8.0 1.0
     176.473798  0.00447  -0.0138
      62.499211 -0.0381   -0.0758
      25.951604 -0.3381    0.0806
      10.804725  0.1519    0.9849
       4.784552  0.9904    1.2476
       2.138654  0.2902    0.3375
0 3 6 10.0 1.0
     291.843     0.00708
      86.2962    0.0538
      31.57      0.2058
      12.6275    0.4161
       5.1757    0.4242
       2.0867    0.1449
0 1 3 8.0 1.0
       4.116    -2.2965   -0.1026
       1.8463   -0.0926    0.5292
       0.8188    6.6525    1.2632
0 1 1 0.0 1.0
       0.3417     1.0       1.0          
0 3 3 0.0 1.0
       2.9124    0.0872
       1.0827    0.3319
       0.4125    0.4294
0 3 1 0.0 1.0
       0.200043  1.0