
                    DL_POLY Version 2.20

                              Running on   32 nodes


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 ************************************************************************************************************************
 ***************     DL_POLY BENCHMARK 5: SODIUM/POTASSIUM DISILICATE GLASS WITH 3 BODY FORCES            ***************
 ************************************************************************************************************************
 ************************************************************************************************************************
 ************************************************************************************************************************


 SIMULATION CONTROL PARAMETERS


 simulation temperature           1.0000E+03

 simulation pressure (katm)       0.0000E+00

 selected number of timesteps          300

 equilibration period                    0

 simulation timestep              1.0000E-03

 multiple timestep interval              4

 data printing interval                 20


 radial distribution functions on 
 g(r) collection interval               10
 g(r) bin width                   5.0000E-02

 g(r) printing option on      

 statistics file interval               10

 real space cut off               1.2030E+01

 primary neighbour cut off        1.0000E+01

 real space cut off (vdw)         7.6000E+00

 border width of Verlet shell     1.0000E+00

 Ewald sum  precision             1.0000E-06

 Electrostatics : Ewald sum  

 Ewald convergence parameter      2.6437E-01
 Ewald kmax1 kmax2 kmax3        13   13   13

 Nose-Hoover 
 thermostat relaxation time       1.0000E+00

 trajectory file option on  
 trajectory file start               20000
 trajectory file interval              100
 trajectory file info key                0

 user allocated job time (h)      2.0000

 job closure time        (s)     200.000


SYSTEM SPECIFICATION

 energy units=dl_poly internal units 


 number of molecular types               2

 molecular species type                  1


 name of species:             Potassium Sodium                        

 number of molecules                     1

 number of atoms/sites                1920


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze

                         1     K+          39.10000     1.00000       960         0
                       961     Na+         22.98980     1.00000       960         0

 molecular species type                  2


 name of species:             Silicate Backbone                       

 number of molecules                     1

 number of atoms/sites                6720


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze

                      1921     Si4+        28.08600     4.00000      1920         0
                      3841     O2-         15.99940    -2.00000      4800         0


 number of specified pair potentials        10


                atom 1  atom 2      key                              parameters


                K+      K+        buck     0.00000E+00  1.00000E+00  0.00000E+00
                K+      Na+       buck     0.00000E+00  1.00000E+00  0.00000E+00
                Na+     Na+       buck     0.00000E+00  1.00000E+00  0.00000E+00
                Si4+    K+        buck     0.00000E+00  1.00000E+00  0.00000E+00
                Si4+    Na+       buck     0.00000E+00  1.00000E+00  0.00000E+00
                Si4+    Si4+      buck     0.00000E+00  1.00000E+00  0.00000E+00
                O2-     K+        buck     8.96659E+06  3.61997E-01  0.00000E+00
                O2-     Na+       buck     5.89622E+06  3.53500E-01  0.00000E+00
                O2-     Si4+      tab 
                O2-     O2-       tab 


 potential tables read from TABLE file


 number of specified three body potentials         2


                atom 1  atom 2  atom 3      key                              parameters


                O2-     Si4+    O2-         bvs2   4.82426E+03  1.09467E+02  1.20000E+00  2.60000E+00  3.45000E+00  0.00000E+00  0.00000E+00
                Si4+    O2-     Si4+        bvs2   2.41213E+03  1.44000E+02  4.00000E+00  2.60000E+00  3.45000E+00  0.00000E+00  0.00000E+00

 configuration file name: 

          DL_POLY BENCHMARK 5: SODIUM/POTASSIUM DISILICATE GLASS WITH 3 BODY FORCES       


 selected image convention               1


 simulation cell vectors


                        48.358000    0.000000    0.000000
                         0.000000   48.358000    0.000000
                         0.000000    0.000000   48.358000


 system volume            113084.997499    


 link cell algorithm in use


 total degrees of freedom                     25917.
 rotational degrees of freedom                    0.
 shell pseudo degrees of freedom                  0.


 sample of starting configuration

      i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)       fx(i)       fy(i)       fz(i)


      1 -2.0193E+01 -7.9623E-02  1.7955E+01  9.3349E+00 -2.0304E+00 -4.8685E+00 -3.9521E+03 -6.9261E+03  2.3625E+03
    433 -9.4553E+00 -1.0165E+01 -7.9014E+00 -2.4588E-01 -3.7797E+00  8.8206E+00 -3.9983E+03 -7.0919E+02 -1.7666E+02
    865  1.0355E+00  6.6689E+00 -4.9098E+00 -3.6509E+00  2.4864E-01 -8.4815E+00  4.9553E+03  5.3807E+03 -1.0457E+04
   1297  1.7719E+01  1.9365E+01  8.8841E+00  1.0661E-01  5.4470E+00 -1.7864E+00  6.6212E+02 -1.4912E+03  7.4609E+03
   1729 -2.3209E+01  1.9379E+01  1.5765E+01  5.2777E+00  2.8496E+00 -8.4811E+00  7.6421E+03  6.9322E+03 -3.7379E+03
   2161  1.8397E+01  1.3984E+01  2.1192E+01 -2.2486E+00 -5.4142E+00 -2.6455E+00  2.5179E+04 -1.3098E+04 -1.2567E+04
   2593  1.6748E+01  2.2067E+01  1.2553E+00  1.3319E+00 -9.4961E+00  6.7226E-01  1.2554E+04  3.7154E+04  8.5395E+02
   3025  2.3001E+01  6.6561E+00  8.1525E+00 -2.7084E+00 -3.0235E+00  5.9207E+00  7.2643E+03  4.6587E+04  6.8183E+03
   3457  9.5832E+00  5.7640E+00  1.8232E+01  1.9817E+00  9.8326E-01 -2.8040E-03  3.3133E+04  2.6865E+04 -1.7544E+04
   3889  7.5448E-01  1.0940E+01  2.3763E+00 -4.2711E+00  4.4198E+00  1.0716E+00 -4.0317E+04  3.0050E+04  1.6228E+04
   4321  1.7427E+01  1.4703E+00  5.9527E-01 -4.8223E+00  1.0743E+00 -9.4361E+00 -2.9464E+04 -7.8013E+03  1.0313E+03
   4753  5.6216E+00  4.1752E+00  1.8209E+01  4.4613E-01  9.0685E+00  2.2617E+00  8.6245E+03 -3.5818E+04 -1.0244E+04
   5185  1.6951E+01  1.0825E+01  2.3930E+01 -1.9186E+00  9.5749E+00  4.1519E+00  4.4239E+04  9.5760E+03  6.7660E+01
   5617  1.4625E+01  1.1264E+01  1.2132E+01 -6.6604E+00 -2.8039E+00  3.9139E-01  5.0383E+03  9.2064E+03  1.0752E+03
   6049  1.1388E+01  2.0284E+01  2.3104E+00 -1.1179E+01  3.0691E+00 -1.1691E+01 -2.0344E+04 -1.9238E+04  2.0992E+04
   6481  1.0422E+01  1.0447E+01  1.2707E+01  6.3556E+00 -1.7669E+00  2.4570E+00  2.1509E+04 -1.9022E+04  2.5771E+04
   6913  6.6663E+00  2.0590E+01  1.9991E+01 -9.2373E+00 -1.8710E+01 -4.4671E-01  3.9931E+03 -5.9270E+03  1.9386E+04
   7345  8.6000E+00  9.9623E+00  1.4747E+01 -4.0192E+00 -1.4047E+01  1.6949E+00 -1.5918E+03  3.0149E+04  1.4473E+04
   7777  4.0677E+00  1.1556E+01  1.2516E+01  3.4944E+00  6.6021E+00  1.3570E+00 -1.1625E+04 -3.2745E+04 -9.9829E+01
   8209  9.5598E+00  2.1560E+01  3.7453E+00  4.3347E+00  2.8781E+00  1.0991E+00 -7.5242E+03  3.5477E+04  1.4026E+04


long range correction for: vdw energy     0.000000E+00
                         : vdw pressure  -0.000000E+00

 time elapsed since job start =           2.250 seconds

 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
        1 -2.5667E+09  1.0055E+03 -2.5775E+09  6.7491E+08 -3.2601E+09  0.0000E+00  7.6893E+06  0.0000E+00  0.0000E+00
   1.000f -2.4277E+09  0.0000E+00 -3.9528E+08 -3.6212E+09  3.2601E+09  0.0000E+00 -3.4185E+07  0.0000E+00  0.0000E+00
   2.392s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0141E+02

  rolling -2.5667E+09  1.0055E+03 -2.5775E+09  6.7491E+08 -3.2601E+09  0.0000E+00  7.6893E+06  0.0000E+00  0.0000E+00
 averages -2.4277E+09  0.0000E+00 -3.9528E+08 -3.6212E+09  3.2601E+09  0.0000E+00 -3.4185E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0141E+02
 ------------------------------------------------------------------------------------------------------------------------
       20 -2.5667E+09  9.9184E+02 -2.5774E+09  6.7312E+08 -3.2584E+09  0.0000E+00  7.8702E+06  0.0000E+00  0.0000E+00
  20.000f -2.4291E+09  0.0000E+00 -3.9144E+08 -3.6145E+09  3.2584E+09  0.0000E+00 -3.5320E+07  0.0000E+00  0.0000E+00
   3.783s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9942E+02

  rolling -2.5667E+09  1.0173E+03 -2.5777E+09  6.7395E+08 -3.2594E+09  0.0000E+00  7.7423E+06  0.0000E+00  0.0000E+00
 averages -2.4288E+09  0.0000E+00 -3.9195E+08 -3.6172E+09  3.2593E+09  0.0000E+00 -3.4085E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9993E+02
 ------------------------------------------------------------------------------------------------------------------------
       40 -2.5667E+09  9.9303E+02 -2.5774E+09  6.7321E+08 -3.2585E+09  0.0000E+00  7.8406E+06  0.0000E+00  0.0000E+00
  40.000f -2.4292E+09  0.0000E+00 -3.9122E+08 -3.6143E+09  3.2584E+09  0.0000E+00 -3.5382E+07  0.0000E+00  0.0000E+00
   5.435s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9932E+02

  rolling -2.5667E+09  1.0092E+03 -2.5776E+09  6.7362E+08 -3.2590E+09  0.0000E+00  7.7984E+06  0.0000E+00  0.0000E+00
 averages -2.4289E+09  0.0000E+00 -3.9178E+08 -3.6159E+09  3.2590E+09  0.0000E+00 -3.4848E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9976E+02
 ------------------------------------------------------------------------------------------------------------------------
       60 -2.5667E+09  9.9672E+02 -2.5774E+09  6.7305E+08 -3.2584E+09  0.0000E+00  7.8820E+06  0.0000E+00  0.0000E+00
  60.000f -2.4295E+09  0.0000E+00 -3.9005E+08 -3.6136E+09  3.2584E+09  0.0000E+00 -3.4840E+07  0.0000E+00  0.0000E+00
   6.956s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9880E+02

  rolling -2.5667E+09  1.0070E+03 -2.5776E+09  6.7327E+08 -3.2587E+09  0.0000E+00  7.8171E+06  0.0000E+00  0.0000E+00
 averages -2.4292E+09  0.0000E+00 -3.9071E+08 -3.6145E+09  3.2586E+09  0.0000E+00 -3.4861E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9922E+02
 ------------------------------------------------------------------------------------------------------------------------
       80 -2.5667E+09  1.0030E+03 -2.5775E+09  6.7396E+08 -3.2593E+09  0.0000E+00  7.8040E+06  0.0000E+00  0.0000E+00
  80.000f -2.4282E+09  0.0000E+00 -3.9394E+08 -3.6174E+09  3.2593E+09  0.0000E+00 -3.5789E+07  0.0000E+00  0.0000E+00
   8.460s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0074E+02

  rolling -2.5667E+09  1.0054E+03 -2.5775E+09  6.7343E+08 -3.2588E+09  0.0000E+00  7.8308E+06  0.0000E+00  0.0000E+00
 averages -2.4290E+09  0.0000E+00 -3.9143E+08 -3.6152E+09  3.2588E+09  0.0000E+00 -3.5050E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9955E+02
 ------------------------------------------------------------------------------------------------------------------------
      100 -2.5667E+09  9.8994E+02 -2.5774E+09  6.7488E+08 -3.2602E+09  0.0000E+00  7.9533E+06  0.0000E+00  0.0000E+00
 100.000f -2.4277E+09  0.0000E+00 -3.9575E+08 -3.6207E+09  3.2602E+09  0.0000E+00 -3.5245E+07  0.0000E+00  0.0000E+00
  10.039s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0148E+02

  rolling -2.5667E+09  1.0026E+03 -2.5775E+09  6.7363E+08 -3.2590E+09  0.0000E+00  7.8470E+06  0.0000E+00  0.0000E+00
 averages -2.4288E+09  0.0000E+00 -3.9224E+08 -3.6160E+09  3.2590E+09  0.0000E+00 -3.5238E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9992E+02
 ------------------------------------------------------------------------------------------------------------------------
      120 -2.5667E+09  1.0037E+03 -2.5775E+09  6.7302E+08 -3.2583E+09  0.0000E+00  7.7925E+06  0.0000E+00  0.0000E+00
 120.000f -2.4296E+09  0.0000E+00 -3.8959E+08 -3.6135E+09  3.2583E+09  0.0000E+00 -3.4463E+07  0.0000E+00  0.0000E+00
  11.609s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9865E+02

  rolling -2.5667E+09  9.9821E+02 -2.5775E+09  6.7373E+08 -3.2591E+09  0.0000E+00  7.8603E+06  0.0000E+00  0.0000E+00
 averages -2.4286E+09  0.0000E+00 -3.9275E+08 -3.6164E+09  3.2590E+09  0.0000E+00 -3.5403E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0011E+02
 ------------------------------------------------------------------------------------------------------------------------
      140 -2.5667E+09  1.0002E+03 -2.5775E+09  6.7271E+08 -3.2580E+09  0.0000E+00  7.7846E+06  0.0000E+00  0.0000E+00
 140.000f -2.4301E+09  0.0000E+00 -3.8840E+08 -3.6118E+09  3.2580E+09  0.0000E+00 -3.4570E+07  0.0000E+00  0.0000E+00
  13.136s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9804E+02

  rolling -2.5667E+09  9.9887E+02 -2.5775E+09  6.7357E+08 -3.2589E+09  0.0000E+00  7.8572E+06  0.0000E+00  0.0000E+00
 averages -2.4289E+09  0.0000E+00 -3.9190E+08 -3.6157E+09  3.2589E+09  0.0000E+00 -3.5108E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9971E+02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      160 -2.5667E+09  1.0039E+03 -2.5775E+09  6.7295E+08 -3.2583E+09  0.0000E+00  7.7952E+06  0.0000E+00  0.0000E+00
 160.000f -2.4298E+09  0.0000E+00 -3.8913E+08 -3.6128E+09  3.2583E+09  0.0000E+00 -3.4619E+07  0.0000E+00  0.0000E+00
  14.649s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9843E+02

  rolling -2.5667E+09  9.9730E+02 -2.5775E+09  6.7367E+08 -3.2590E+09  0.0000E+00  7.8515E+06  0.0000E+00  0.0000E+00
 averages -2.4288E+09  0.0000E+00 -3.9215E+08 -3.6160E+09  3.2590E+09  0.0000E+00 -3.5120E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9982E+02
 ------------------------------------------------------------------------------------------------------------------------
      180 -2.5667E+09  9.9968E+02 -2.5775E+09  6.7325E+08 -3.2586E+09  0.0000E+00  7.8795E+06  0.0000E+00  0.0000E+00
 180.000f -2.4293E+09  0.0000E+00 -3.9072E+08 -3.6145E+09  3.2586E+09  0.0000E+00 -3.4778E+07  0.0000E+00  0.0000E+00
  16.308s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9915E+02

  rolling -2.5667E+09  9.9728E+02 -2.5775E+09  6.7350E+08 -3.2588E+09  0.0000E+00  7.8350E+06  0.0000E+00  0.0000E+00
 averages -2.4291E+09  0.0000E+00 -3.9135E+08 -3.6153E+09  3.2588E+09  0.0000E+00 -3.4849E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9943E+02
 ------------------------------------------------------------------------------------------------------------------------
      200 -2.5667E+09  1.0029E+03 -2.5775E+09  6.7337E+08 -3.2587E+09  0.0000E+00  7.8205E+06  0.0000E+00  0.0000E+00
 200.000f -2.4289E+09  0.0000E+00 -3.9197E+08 -3.6151E+09  3.2587E+09  0.0000E+00 -3.5527E+07  0.0000E+00  0.0000E+00
  17.813s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9979E+02

  rolling -2.5667E+09  9.9976E+02 -2.5775E+09  6.7308E+08 -3.2584E+09  0.0000E+00  7.8169E+06  0.0000E+00  0.0000E+00
 averages -2.4295E+09  0.0000E+00 -3.8998E+08 -3.6136E+09  3.2584E+09  0.0000E+00 -3.4692E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9879E+02
 ------------------------------------------------------------------------------------------------------------------------
      220 -2.5667E+09  9.9983E+02 -2.5775E+09  6.7246E+08 -3.2578E+09  0.0000E+00  7.8424E+06  0.0000E+00  0.0000E+00
 220.000f -2.4297E+09  0.0000E+00 -3.8938E+08 -3.6118E+09  3.2578E+09  0.0000E+00 -3.5344E+07  0.0000E+00  0.0000E+00
  19.461s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9850E+02

  rolling -2.5667E+09  1.0010E+03 -2.5775E+09  6.7287E+08 -3.2582E+09  0.0000E+00  7.8309E+06  0.0000E+00  0.0000E+00
 averages -2.4297E+09  0.0000E+00 -3.8958E+08 -3.6129E+09  3.2582E+09  0.0000E+00 -3.4825E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9861E+02
 ------------------------------------------------------------------------------------------------------------------------
      240 -2.5667E+09  9.9324E+02 -2.5774E+09  6.7349E+08 -3.2589E+09  0.0000E+00  7.9494E+06  0.0000E+00  0.0000E+00
 240.000f -2.4288E+09  0.0000E+00 -3.9241E+08 -3.6162E+09  3.2588E+09  0.0000E+00 -3.5080E+07  0.0000E+00  0.0000E+00
  20.982s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9990E+02

  rolling -2.5667E+09  9.9942E+02 -2.5775E+09  6.7298E+08 -3.2583E+09  0.0000E+00  7.8434E+06  0.0000E+00  0.0000E+00
 averages -2.4294E+09  0.0000E+00 -3.9025E+08 -3.6135E+09  3.2583E+09  0.0000E+00 -3.5058E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9892E+02
 ------------------------------------------------------------------------------------------------------------------------
      260 -2.5667E+09  1.0089E+03 -2.5776E+09  6.7349E+08 -3.2589E+09  0.0000E+00  7.8376E+06  0.0000E+00  0.0000E+00
 260.000f -2.4294E+09  0.0000E+00 -3.9024E+08 -3.6158E+09  3.2589E+09  0.0000E+00 -3.3337E+07  0.0000E+00  0.0000E+00
  22.480s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9901E+02

  rolling -2.5667E+09  1.0006E+03 -2.5775E+09  6.7290E+08 -3.2582E+09  0.0000E+00  7.8461E+06  0.0000E+00  0.0000E+00
 averages -2.4295E+09  0.0000E+00 -3.8995E+08 -3.6133E+09  3.2582E+09  0.0000E+00 -3.4853E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9879E+02
 ------------------------------------------------------------------------------------------------------------------------
      280 -2.5667E+09  9.9546E+02 -2.5774E+09  6.7356E+08 -3.2589E+09  0.0000E+00  7.9418E+06  0.0000E+00  0.0000E+00
 280.000f -2.4283E+09  0.0000E+00 -3.9382E+08 -3.6162E+09  3.2589E+09  0.0000E+00 -3.6480E+07  0.0000E+00  0.0000E+00
  23.987s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0060E+02

  rolling -2.5667E+09  1.0012E+03 -2.5775E+09  6.7305E+08 -3.2584E+09  0.0000E+00  7.8596E+06  0.0000E+00  0.0000E+00
 averages -2.4293E+09  0.0000E+00 -3.9056E+08 -3.6140E+09  3.2584E+09  0.0000E+00 -3.4923E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9909E+02
 ------------------------------------------------------------------------------------------------------------------------
      300 -2.5667E+09  1.0006E+03 -2.5775E+09  6.7277E+08 -3.2582E+09  0.0000E+00  7.8988E+06  0.0000E+00  0.0000E+00
 300.000f -2.4297E+09  0.0000E+00 -3.8949E+08 -3.6124E+09  3.2581E+09  0.0000E+00 -3.5206E+07  0.0000E+00  0.0000E+00
  25.495s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9857E+02

  rolling -2.5667E+09  9.9978E+02 -2.5775E+09  6.7334E+08 -3.2587E+09  0.0000E+00  7.8724E+06  0.0000E+00  0.0000E+00
 averages -2.4290E+09  0.0000E+00 -3.9160E+08 -3.6153E+09  3.2587E+09  0.0000E+00 -3.5022E+07  0.0000E+00  0.0000E+00
           1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9958E+02
 ------------------------------------------------------------------------------------------------------------------------


 run terminating. elapsed cpu time =   2.54950E+01, job time =   2.000h, close time =  200.00s



 run terminated after     300 steps. final averages calculated over     300 steps.


 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      300 -2.5667E+09  1.0007E+03 -2.5775E+09  6.7335E+08 -3.2587E+09  0.0000E+00  7.8454E+06  0.0000E+00  0.0000E+00
 300.000f -2.4291E+09  0.0000E+00 -3.9127E+08 -3.6150E+09  3.2587E+09  0.0000E+00 -3.4984E+07  0.0000E+00  0.0000E+00
  25.712s  1.1308E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9943E+02

  r.m.s.   5.1530E+03  9.0177E+00  9.8418E+04  7.5920E+05  7.5890E+05  0.0000E+00  6.4515E+04  0.0000E+00  0.0000E+00
 fluctn.   9.0907E+05  0.0000E+00  2.7738E+06  3.1895E+06  7.5957E+05  0.0000E+00  7.6016E+05  0.0000E+00  0.0000E+00
           5.0227E-11  0.0000E+00  0.0000E+00  0.0000E+00  2.4297E-14  2.4297E-14  2.4297E-14  0.0000E+00  1.3179E+00
 ------------------------------------------------------------------------------------------------------------------------


            Approximate 3D Diffusion  coefficients (10^-9 m^2 / s)

            atom        D 
            K+         9.6284E-01
            Na+        9.6810E-01
            Si4+       2.0829E-01
            O2-        2.5794E-01


                Average pressure tensor                                       r.m.s. fluctuations 

           2.1027E+02  3.8470E+00 -3.8928E+00                          1.9107E+00  1.3044E+00  1.2795E+00
           3.8470E+00  1.9184E+02 -2.0691E+00                          1.3044E+00  1.4921E+00  1.4636E+00
          -3.8928E+00 -2.0691E+00  1.9617E+02                          1.2795E+00  1.4636E+00  2.0582E+00

            trace/3.   1.9943E+02


 sample of final configuration

      i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)       fx(i)       fy(i)       fz(i)


      1 -2.0581E+01 -3.2980E-01  1.7849E+01  2.1631E+00  9.0231E-01  4.2425E+00  1.5441E+04  1.1961E+04  1.4428E+04
    433 -9.5045E+00 -1.0154E+01 -7.5225E+00  1.0295E+01  1.1784E+00 -1.2815E-01 -5.3906E+03  5.8676E+03 -3.3950E+01
    865  1.5447E+00  6.8157E+00 -4.7787E+00 -4.8081E+00 -4.2242E+00  1.2875E+00 -4.4696E+03 -5.7693E+03 -2.6265E+03
   1297  1.7652E+01  1.9550E+01  8.9602E+00 -4.9010E-01 -2.3973E+00  7.3299E+00  3.1763E+03 -2.1163E+03  9.8905E+03
   1729 -2.2991E+01  1.9468E+01  1.5726E+01 -7.9957E+00  5.5093E-01  5.4197E+00 -1.0777E+04 -4.2182E+03  5.3927E+03
   2161  1.8544E+01  1.3868E+01  2.1186E+01 -5.4695E+00 -3.5322E+00 -5.3971E+00 -1.2888E+03  3.2984E+04  4.9311E+04
   2593  1.6965E+01  2.2161E+01  1.0210E+00  5.4403E+00  3.2683E+00  8.5964E+00 -3.7550E+04 -1.7000E+04  1.6783E+04
   3025  2.2821E+01  6.4311E+00  8.2208E+00  9.5443E+00 -5.0015E+00 -1.3311E+01  8.5777E+04 -2.1713E+04  3.9007E+04
   3457  9.6324E+00  5.4123E+00  1.8157E+01  2.5843E+00 -5.4827E+00  2.8161E+00 -4.2670E+04 -6.4031E+03  9.7676E+03
   3889  6.5441E-01  1.1450E+01  2.7345E+00  8.5092E+00 -2.0411E+00 -1.2572E+01  4.0756E+03  1.6908E+04 -3.2788E+04
   4321  1.7197E+01  1.7282E+00  6.8563E-01 -1.2281E+01 -6.9760E+00 -7.8293E-01  8.4343E+03 -2.2830E+03  1.5516E+04
   4753  5.9582E+00  4.1493E+00  1.8270E+01  2.3073E+00  5.4267E+00 -5.0336E+00 -3.4037E+04 -4.6366E+02 -2.2470E+04
   5185  1.6987E+01  1.0858E+01  2.4061E+01  8.7152E+00 -1.9202E+00 -2.0346E+00 -6.5190E+03 -1.6514E+03 -1.6762E+04
   5617  1.4353E+01  1.1393E+01  1.2160E+01 -3.8863E-01 -1.0713E+00  1.1104E+01 -6.9520E+03 -8.6515E+02 -1.8711E+02
   6049  1.1520E+01  1.9952E+01  2.4212E+00  4.2996E+00 -3.3851E+00 -9.2990E+00  1.5671E+04 -1.2595E+04 -1.2249E+04
   6481  1.0482E+01  1.0407E+01  1.2612E+01 -4.6755E+00  1.2482E+01  3.7831E+00  2.6193E+04 -5.9230E+03 -6.3919E+03
   6913  6.3947E+00  2.0253E+01  1.9685E+01 -1.2776E-01 -5.7189E+00  3.9158E-01  2.4793E+04  3.4270E+04  4.7183E+03
   7345  8.5138E+00  9.8194E+00  1.4581E+01 -5.3869E+00  8.8319E-01 -1.0241E+01  8.4217E+03  1.1772E+04 -1.6935E+03
   7777  3.9977E+00  1.1388E+01  1.2451E+01  4.0031E+00  5.6556E+00 -6.9666E+00 -1.9406E+03  2.0609E+04  7.0007E+03
   8209  9.5953E+00  2.1559E+01  3.7339E+00  3.7794E+00  5.4851E+00  7.0435E+00  3.1001E+04 -3.8198E+04 -3.7043E+04


            RADIAL DISTRIBUTION FUNCTIONS

calculated using          8 configurations

g(r)  :K+      K+      

        r      g(r)         n(r)

    1.7293  0.000000E+00  0.000000E+00
    1.7794  0.000000E+00  0.000000E+00
    1.8296  1.454845E-02  2.604167E-04
    1.8797  1.378292E-02  5.208333E-04
    1.9298  0.000000E+00  5.208333E-04
    1.9799  2.484518E-02  1.041667E-03
    2.0301  3.545020E-02  1.822917E-03
    2.0802  9.003312E-02  3.906250E-03
    2.1303  2.038850E-01  8.854167E-03
    2.1804  3.687520E-01  1.822917E-02
    2.2306  4.110934E-01  2.916667E-02
    2.2807  6.085589E-01  4.609375E-02
    2.3308  9.053745E-01  7.239583E-02
    2.3809  9.192000E-01  1.002604E-01
    2.4311  1.211290E+00  1.385417E-01
    2.4812  1.368518E+00  1.835938E-01
    2.5313  1.748076E+00  2.434896E-01
    2.5814  1.571230E+00  2.994792E-01
    2.6316  1.828400E+00  3.671875E-01
    2.6817  1.882583E+00  4.395833E-01
    2.7318  2.068634E+00  5.221354E-01
    2.7819  1.950714E+00  6.028646E-01
    2.8321  2.003712E+00  6.888021E-01
    2.8822  2.034288E+00  7.791667E-01
    2.9323  1.812413E+00  8.625000E-01
    2.9824  1.943631E+00  9.549479E-01
    3.0326  1.816364E+00  1.044271E+00
    3.0827  1.747528E+00  1.133073E+00
    3.1328  1.344713E+00  1.203646E+00
    3.1829  1.365185E+00  1.277604E+00
    3.2331  1.430342E+00  1.357552E+00
    3.2832  1.292125E+00  1.432031E+00
    3.3333  1.354367E+00  1.512500E+00
    3.3834  1.276249E+00  1.590625E+00
    3.4336  1.214473E+00  1.667188E+00
    3.4837  1.219905E+00  1.746354E+00
    3.5338  1.123147E+00  1.821354E+00
    3.5839  8.834181E-01  1.882031E+00
    3.6341  9.993461E-01  1.952604E+00
    3.6842  8.862272E-01  2.016927E+00
    3.7343  9.359340E-01  2.086719E+00
    3.7844  8.330966E-01  2.150521E+00
    3.8346  8.512039E-01  2.217448E+00
    3.8847  7.422461E-01  2.277344E+00
    3.9348  7.643471E-01  2.340625E+00
    3.9849  7.452394E-01  2.403906E+00
    4.0351  8.105904E-01  2.474479E+00
    4.0852  7.528848E-01  2.541667E+00
    4.1353  7.603745E-01  2.611198E+00
    4.1854  8.340126E-01  2.689323E+00
    4.2356  8.822555E-01  2.773958E+00
    4.2857  7.265122E-01  2.845313E+00
    4.3358  7.797564E-01  2.923698E+00
    4.3859  6.962118E-01  2.995313E+00
    4.4361  8.142059E-01  3.080990E+00
    4.4862  7.936934E-01  3.166406E+00
    4.5363  7.549507E-01  3.249479E+00
    4.5864  8.705042E-01  3.347396E+00
    4.6366  7.838228E-01  3.437500E+00
    4.6867  8.137073E-01  3.533073E+00
    4.7368  8.291349E-01  3.632552E+00
    4.7869  8.267390E-01  3.733854E+00
    4.8371  8.201008E-01  3.836458E+00
    4.8872  8.094816E-01  3.939844E+00
    4.9373  9.789250E-01  4.067448E+00
    4.9874  9.378108E-01  4.192188E+00
    5.0376  9.345935E-01  4.319010E+00
    5.0877  9.745939E-01  4.453906E+00
    5.1378  8.781835E-01  4.577865E+00
    5.1879  9.083415E-01  4.708594E+00
    5.2381  9.425147E-01  4.846875E+00
    5.2882  9.404054E-01  4.987500E+00
    5.3383  9.570070E-01  5.133333E+00
    5.3884  9.795403E-01  5.285417E+00
    5.4386  9.698002E-01  5.438802E+00
    5.4887  8.648724E-01  5.578125E+00
    5.5388  8.858011E-01  5.723438E+00
    5.5889  8.559516E-01  5.866406E+00
    5.6391  8.714327E-01  6.014583E+00
    5.6892  9.434144E-01  6.177865E+00
    5.7393  9.935393E-01  6.352865E+00
    5.7894  9.691448E-01  6.526563E+00
    5.8396  9.911388E-01  6.707292E+00
    5.8897  9.462613E-01  6.882813E+00
    5.9398  9.662473E-01  7.065104E+00
    5.9899  1.013939E+00  7.259635E+00
    6.0401  1.015869E+00  7.457813E+00
    6.0902  9.952764E-01  7.655208E+00
    6.1403  1.002344E+00  7.857292E+00
    6.1904  1.021761E+00  8.066667E+00
    6.2406  1.025421E+00  8.280208E+00
    6.2907  1.026374E+00  8.497396E+00
    6.3408  1.050184E+00  8.723177E+00
    6.3909  1.018274E+00  8.945573E+00
    6.4411  1.035356E+00  9.175260E+00
    6.4912  1.042544E+00  9.410156E+00
    6.5413  1.024351E+00  9.644531E+00
    6.5914  1.023403E+00  9.882292E+00
    6.6416  1.063217E+00  1.013307E+01
    6.6917  1.029947E+00  1.037969E+01
    6.7418  1.074692E+00  1.064089E+01
    6.7919  1.059943E+00  1.090234E+01
    6.8421  1.036148E+00  1.116172E+01
    6.8922  1.061115E+00  1.143125E+01
    6.9423  1.038774E+00  1.169896E+01
    6.9924  1.036884E+00  1.197005E+01
    7.0426  1.030032E+00  1.224323E+01
    7.0927  1.002939E+00  1.251302E+01
    7.1428  1.077685E+00  1.280703E+01
    7.1929  1.021301E+00  1.308958E+01
    7.2431  1.013712E+00  1.337396E+01
    7.2932  9.751051E-01  1.365130E+01
    7.3433  1.006092E+00  1.394141E+01
    7.3934  1.001406E+00  1.423411E+01
    7.4436  9.941172E-01  1.452865E+01
    7.4937  9.461724E-01  1.481276E+01
    7.5438  9.541788E-01  1.510313E+01
    7.5939  9.255784E-01  1.538854E+01
    7.6441  9.634875E-01  1.568958E+01
    7.6942  9.320541E-01  1.598464E+01
    7.7443  8.883587E-01  1.626953E+01
    7.7944  9.074311E-01  1.656432E+01
    7.8446  9.053685E-01  1.686224E+01
    7.8947  9.415730E-01  1.717604E+01
    7.9448  8.988671E-01  1.747943E+01
    7.9949  8.602024E-01  1.777344E+01
    8.0451  8.623085E-01  1.807188E+01
    8.0952  8.940230E-01  1.838516E+01
    8.1453  9.403089E-01  1.871875E+01
    8.1954  8.940375E-01  1.903984E+01
    8.2456  9.104203E-01  1.937083E+01
    8.2957  9.320044E-01  1.971380E+01
    8.3458  9.669898E-01  2.007396E+01
    8.3959  9.699865E-01  2.043958E+01
    8.4461  9.284688E-01  2.079375E+01
    8.4962  9.485805E-01  2.115990E+01
    8.5463  9.394864E-01  2.152682E+01
    8.5964  9.760119E-01  2.191250E+01
    8.6466  1.001859E+00  2.231302E+01
    8.6967  1.025115E+00  2.272760E+01
    8.7468  1.064324E+00  2.316302E+01
    8.7969  9.924435E-01  2.357370E+01
    8.8471  1.024162E+00  2.400234E+01
    8.8972  1.058797E+00  2.445052E+01
    8.9473  1.017158E+00  2.488594E+01
    8.9974  1.032927E+00  2.533307E+01
    9.0476  1.045906E+00  2.579089E+01
    9.0977  1.064422E+00  2.626198E+01
    9.1478  1.030674E+00  2.672318E+01
    9.1979  1.093154E+00  2.721771E+01
    9.2481  1.035213E+00  2.769115E+01
    9.2982  1.091678E+00  2.819583E+01
    9.3483  1.074429E+00  2.869792E+01
    9.3984  1.085053E+00  2.921042E+01
    9.4486  1.113394E+00  2.974193E+01
    9.4987  1.078464E+00  3.026224E+01
    9.5488  1.051147E+00  3.077474E+01
    9.5989  1.084597E+00  3.130911E+01
    9.6491  1.059234E+00  3.183646E+01
    9.6992  1.062810E+00  3.237109E+01
    9.7493  1.030902E+00  3.289505E+01
    9.7994  1.003647E+00  3.341042E+01
    9.8496  9.869314E-01  3.392240E+01
    9.8997  9.854103E-01  3.443880E+01
    9.9498  9.804261E-01  3.495781E+01
    9.9999  9.896155E-01  3.548698E+01
   10.0501  9.812152E-01  3.601693E+01
   10.1002  9.982345E-01  3.656146E+01
   10.1503  9.794186E-01  3.710104E+01
   10.2004  9.988361E-01  3.765677E+01
   10.2506  9.673073E-01  3.820026E+01
   10.3007  9.703088E-01  3.875078E+01
   10.3508  9.927530E-01  3.931953E+01
   10.4009  9.778051E-01  3.988516E+01
   10.4511  9.662188E-01  4.044948E+01
   10.5012  9.936722E-01  4.103542E+01
   10.5513  9.960647E-01  4.162839E+01
   10.6014  9.576355E-01  4.220391E+01
   10.6516  9.928565E-01  4.280625E+01
   10.7017  9.674184E-01  4.339870E+01
   10.7518  9.592618E-01  4.399167E+01
   10.8019  9.854400E-01  4.460651E+01
   10.8521  1.004892E+00  4.523932E+01
   10.9022  9.911653E-01  4.586927E+01
   10.9523  1.028398E+00  4.652891E+01
   11.0024  9.928985E-01  4.717161E+01
   11.0526  1.048896E+00  4.785677E+01
   11.1027  1.011396E+00  4.852344E+01
   11.1528  1.014854E+00  4.919844E+01
   11.2029  9.941522E-01  4.986562E+01
   11.2531  9.868537E-01  5.053385E+01
   11.3032  1.000229E+00  5.121719E+01
   11.3533  9.910389E-01  5.190026E+01
   11.4034  9.714847E-01  5.257578E+01
   11.4536  1.033165E+00  5.330052E+01
   11.5037  9.524183E-01  5.397448E+01
   11.5538  9.959777E-01  5.468542E+01
   11.6039  1.013433E+00  5.541510E+01
   11.6541  9.724619E-01  5.612135E+01
   11.7042  9.950800E-01  5.685026E+01
   11.7543  9.880212E-01  5.758021E+01
   11.8044  9.950262E-01  5.832161E+01
   11.8546  9.675691E-01  5.904870E+01
   11.9047  9.755893E-01  5.978802E+01
   11.9548  9.905973E-01  6.054505E+01
   12.0049  9.938318E-01  6.131094E+01

g(r)  :K+      Na+     

        r      g(r)         n(r)

    1.7794  0.000000E+00  0.000000E+00
    1.8296  0.000000E+00  0.000000E+00
    1.8797  6.891460E-03  1.302083E-04
    1.9298  1.961439E-02  5.208333E-04
    1.9799  4.969036E-02  1.562500E-03
    2.0301  8.271713E-02  3.385417E-03
    2.0802  1.012873E-01  5.729167E-03
    2.1303  1.824234E-01  1.015625E-02
    2.1804  2.407131E-01  1.627604E-02
    2.2306  3.425778E-01  2.539063E-02
    2.2807  5.570654E-01  4.088542E-02
    2.3308  8.022873E-01  6.419271E-02
    2.3809  8.719514E-01  9.062500E-02
    2.4311  9.723277E-01  1.213542E-01
    2.4812  1.194487E+00  1.606771E-01
    2.5313  1.402261E+00  2.087240E-01
    2.5814  1.585846E+00  2.652344E-01
    2.6316  1.564688E+00  3.231771E-01
    2.6817  1.875811E+00  3.953125E-01
    2.7318  1.797819E+00  4.670573E-01
    2.7819  1.834300E+00  5.429688E-01
    2.8321  1.906562E+00  6.247396E-01
    2.8822  1.884794E+00  7.084635E-01
    2.9323  1.826573E+00  7.924479E-01
    2.9824  1.754742E+00  8.759115E-01
    3.0326  1.691920E+00  9.591146E-01
    3.0827  1.791088E+00  1.050130E+00
    3.1328  1.778891E+00  1.143490E+00
    3.1829  1.555061E+00  1.227734E+00
    3.2331  1.649319E+00  1.319922E+00
    3.2832  1.445734E+00  1.403255E+00
    3.3333  1.303962E+00  1.480729E+00
    3.3834  1.291138E+00  1.559766E+00
    3.4336  1.257847E+00  1.639063E+00
    3.4837  1.247995E+00  1.720052E+00
    3.5338  1.169944E+00  1.798177E+00
    3.5839  1.103325E+00  1.873958E+00
    3.6341  9.680013E-01  1.942318E+00
    3.6842  1.096123E+00  2.021875E+00
    3.7343  9.883184E-01  2.095573E+00
    3.7844  8.654003E-01  2.161849E+00
    3.8346  9.091652E-01  2.233333E+00
    3.8847  8.471287E-01  2.301693E+00
    3.9348  8.697200E-01  2.373698E+00
    3.9849  8.510450E-01  2.445964E+00
    4.0351  8.719081E-01  2.521875E+00
    4.0852  8.579385E-01  2.598438E+00
    4.1353  8.643209E-01  2.677474E+00
    4.1854  8.576430E-01  2.757813E+00
    4.2356  8.333921E-01  2.837760E+00
    4.2857  7.874968E-01  2.915104E+00
    4.3358  8.341580E-01  2.998958E+00
    4.3859  8.797585E-01  3.089453E+00
    4.4361  8.401912E-01  3.177865E+00
    4.4862  8.033726E-01  3.264323E+00
    4.5363  8.070163E-01  3.353125E+00
    4.5864  8.670314E-01  3.450651E+00
    4.6366  9.084190E-01  3.555078E+00
    4.6867  9.190237E-01  3.663021E+00
    4.7368  8.562663E-01  3.765755E+00
    4.7869  8.458666E-01  3.869401E+00
    4.8371  9.044005E-01  3.982552E+00
    4.8872  8.798270E-01  4.094922E+00
    4.9373  8.760380E-01  4.209115E+00
    4.9874  9.407475E-01  4.334245E+00
    5.0376  8.818187E-01  4.453906E+00
    5.0877  8.833433E-01  4.576172E+00
    5.1378  8.661915E-01  4.698438E+00
    5.1879  9.336737E-01  4.832813E+00
    5.2381  9.114526E-01  4.966536E+00
    5.2882  8.724872E-01  5.097005E+00
    5.3383  9.134290E-01  5.236198E+00
    5.3884  8.688388E-01  5.371094E+00
    5.4386  9.055859E-01  5.514323E+00
    5.4887  9.432767E-01  5.666276E+00
    5.5388  9.492993E-01  5.822005E+00
    5.5889  9.393640E-01  5.978906E+00
    5.6391  1.004675E+00  6.149740E+00
    5.6892  9.411575E-01  6.312630E+00
    5.7393  9.632304E-01  6.482292E+00
    5.7894  9.676918E-01  6.655729E+00
    5.8396  9.911388E-01  6.836458E+00
    5.8897  1.018565E+00  7.025391E+00
    5.9398  1.009728E+00  7.215885E+00
    5.9899  1.010545E+00  7.409766E+00
    6.0401  1.067930E+00  7.618099E+00
    6.0902  1.066837E+00  7.829688E+00
    6.1403  1.078553E+00  8.047135E+00
    6.1904  1.105001E+00  8.273568E+00
    6.2406  1.111081E+00  8.504948E+00
    6.2907  1.099599E+00  8.737630E+00
    6.3408  1.095001E+00  8.973047E+00
    6.3909  1.055237E+00  9.203516E+00
    6.4411  1.121636E+00  9.452344E+00
    6.4912  1.134431E+00  9.707943E+00
    6.5413  1.100608E+00  9.959766E+00
    6.5914  1.092900E+00  1.021367E+01
    6.6416  1.100755E+00  1.047331E+01
    6.6917  1.073994E+00  1.073047E+01
    6.7418  1.077906E+00  1.099245E+01
    6.7919  1.053609E+00  1.125234E+01
    6.8421  1.125614E+00  1.153411E+01
    6.8922  1.015492E+00  1.179206E+01
    6.9423  1.025133E+00  1.205625E+01
    6.9924  1.022939E+00  1.232370E+01
    7.0426  9.907548E-01  1.258646E+01
    7.0927  9.763167E-01  1.284909E+01
    7.1428  9.879577E-01  1.311862E+01
    7.1929  9.554105E-01  1.338294E+01
    7.2431  9.468741E-01  1.364857E+01
    7.2932  9.462640E-01  1.391771E+01
    7.3433  9.094567E-01  1.417995E+01
    7.3934  9.025126E-01  1.444375E+01
    7.4436  9.198440E-01  1.471628E+01
    7.4937  9.270928E-01  1.499466E+01
    7.5438  8.647513E-01  1.525781E+01
    7.5939  9.074216E-01  1.553763E+01
    7.6441  8.976437E-01  1.581810E+01
    7.6942  8.744691E-01  1.609492E+01
    7.7443  8.985090E-01  1.638307E+01
    7.7944  8.829818E-01  1.666992E+01
    7.8446  9.065556E-01  1.696823E+01
    7.8947  9.091454E-01  1.727122E+01
    7.9448  9.046538E-01  1.757656E+01
    7.9949  9.127746E-01  1.788854E+01
    8.0451  9.014359E-01  1.820052E+01
    8.0952  9.267221E-01  1.852526E+01
    8.1453  8.903940E-01  1.884115E+01
    8.1954  9.295669E-01  1.917500E+01
    8.2456  9.609196E-01  1.952435E+01
    8.2957  9.553576E-01  1.987591E+01
    8.3458  9.648923E-01  2.023529E+01
    8.3959  9.686048E-01  2.060039E+01
    8.4461  9.687480E-01  2.096992E+01
    8.4962  1.010312E+00  2.135990E+01
    8.5463  1.005831E+00  2.175273E+01
    8.5964  1.009622E+00  2.215169E+01
    8.6466  1.031823E+00  2.256419E+01
    8.6967  1.019963E+00  2.297669E+01
    8.7468  1.011171E+00  2.339036E+01
    8.7969  1.039328E+00  2.382044E+01
    8.8471  1.040029E+00  2.425573E+01
    8.8972  1.092634E+00  2.471823E+01
    8.9473  1.074038E+00  2.517799E+01
    8.9974  1.079550E+00  2.564531E+01
    9.0476  1.078628E+00  2.611745E+01
    9.0977  1.085604E+00  2.659792E+01
    9.1478  1.066465E+00  2.707513E+01
    9.1979  1.079050E+00  2.756328E+01
    9.2481  1.069093E+00  2.805221E+01
    9.2982  1.112520E+00  2.856654E+01
    9.3483  1.093377E+00  2.907747E+01
    9.3984  1.067961E+00  2.958190E+01
    9.4486  1.050114E+00  3.008320E+01
    9.4987  1.031504E+00  3.058086E+01
    9.5488  1.013225E+00  3.107487E+01
    9.5989  1.005313E+00  3.157018E+01
    9.6491  9.977727E-01  3.206693E+01
    9.6992  1.011300E+00  3.257565E+01
    9.7493  1.008101E+00  3.308802E+01
    9.7994  1.007450E+00  3.360534E+01
    9.8496  9.678554E-01  3.410742E+01
    9.8997  9.829257E-01  3.462253E+01
    9.9498  9.590270E-01  3.513021E+01
    9.9999  9.672128E-01  3.564740E+01
   10.0501  9.614463E-01  3.616667E+01
   10.1002  9.645781E-01  3.669284E+01
   10.1503  9.754007E-01  3.723021E+01
   10.2004  9.670081E-01  3.776823E+01
   10.2506  9.478407E-01  3.830078E+01
   10.3007  9.432283E-01  3.883594E+01
   10.3508  9.493427E-01  3.937982E+01
   10.4009  9.649748E-01  3.993802E+01
   10.4511  9.573012E-01  4.049714E+01
   10.5012  9.579000E-01  4.106198E+01
   10.5513  9.566945E-01  4.163151E+01
   10.6014  9.916511E-01  4.222747E+01
   10.6516  9.834130E-01  4.282409E+01
   10.7017  9.823018E-01  4.342565E+01
   10.7518  9.828537E-01  4.403320E+01
   10.8019  9.747967E-01  4.464141E+01
   10.8521  1.000963E+00  4.527174E+01
   10.9022  1.005711E+00  4.591094E+01
   10.9523  1.011752E+00  4.655990E+01
   11.0024  1.005370E+00  4.721068E+01
   11.0526  1.003448E+00  4.786615E+01
   11.1027  1.008631E+00  4.853099E+01
   11.1528  9.929286E-01  4.919141E+01
   11.2029  1.005599E+00  4.986628E+01
   11.2531  1.019159E+00  5.055638E+01
   11.3032  1.009759E+00  5.124622E+01
   11.3533  1.001807E+00  5.193672E+01
   11.4034  1.004442E+00  5.263516E+01
   11.4536  1.025369E+00  5.335443E+01
   11.5037  9.965799E-01  5.405964E+01
   11.5538  1.026076E+00  5.479206E+01
   11.6039  1.014699E+00  5.552266E+01
   11.6541  1.021049E+00  5.626419E+01
   11.7042  1.009123E+00  5.700339E+01
   11.7543  1.022036E+00  5.775846E+01
   11.8044  1.023161E+00  5.852083E+01
   11.8546  1.021111E+00  5.928815E+01
   11.9047  9.958640E-01  6.004284E+01
   11.9548  1.007465E+00  6.081276E+01
   12.0049  1.022893E+00  6.160104E+01

g(r)  :K+      Si4+    

        r      g(r)         n(r)

    2.5814  0.000000E+00  0.000000E+00
    2.6316  0.000000E+00  0.000000E+00
    2.6817  1.015782E-02  7.812500E-04
    2.7318  1.141990E-02  1.692708E-03
    2.7819  2.517050E-02  3.776042E-03
    2.8321  6.223650E-02  9.114583E-03
    2.8822  1.363031E-01  2.122396E-02
    2.9323  2.605344E-01  4.518229E-02
    2.9824  4.147324E-01  8.463542E-02
    3.0326  5.679449E-01  1.404948E-01
    3.0827  9.467911E-01  2.367188E-01
    3.1328  1.118940E+00  3.541667E-01
    3.1829  1.425272E+00  5.085938E-01
    3.2331  1.787927E+00  7.084635E-01
    3.2832  1.991273E+00  9.380208E-01
    3.3333  2.135649E+00  1.191797E+00
    3.3834  2.203656E+00  1.461589E+00
    3.4336  2.368016E+00  1.760156E+00
    3.4837  2.345508E+00  2.064583E+00
    3.5338  2.335014E+00  2.376432E+00
    3.5839  2.323238E+00  2.695573E+00
    3.6341  2.322281E+00  3.023568E+00
    3.6842  2.300782E+00  3.357552E+00
    3.7343  2.117202E+00  3.673307E+00
    3.7844  2.041937E+00  3.986068E+00
    3.8346  1.779414E+00  4.265885E+00
    3.8847  1.757994E+00  4.549609E+00
    3.9348  1.571944E+00  4.809896E+00
    3.9849  1.469011E+00  5.059375E+00
    4.0351  1.343755E+00  5.293359E+00
    4.0852  1.198634E+00  5.507292E+00
    4.1353  1.087165E+00  5.706120E+00
    4.1854  9.883050E-01  5.891276E+00
    4.2356  9.060086E-01  6.065104E+00
    4.2857  8.299208E-01  6.228125E+00
    4.3358  7.771659E-01  6.384375E+00
    4.3859  7.664659E-01  6.542057E+00
    4.4361  6.910851E-01  6.687500E+00
    4.4862  6.267274E-01  6.822396E+00
    4.5363  6.218286E-01  6.959245E+00
    4.5864  6.441962E-01  7.104167E+00
    4.6366  6.201489E-01  7.246745E+00
    4.6867  6.075090E-01  7.389453E+00
    4.7368  5.806115E-01  7.528776E+00
    4.7869  5.908314E-01  7.673568E+00
    4.8371  6.062293E-01  7.825260E+00
    4.8872  6.060917E-01  7.980078E+00
    4.9373  6.203188E-01  8.141797E+00
    4.9874  6.666484E-01  8.319141E+00
    5.0376  6.630433E-01  8.499089E+00
    5.0877  6.646241E-01  8.683073E+00
    5.1378  7.153690E-01  8.885026E+00
    5.1879  7.242304E-01  9.093490E+00
    5.2381  7.410544E-01  9.310938E+00
    5.2882  7.614671E-01  9.538672E+00
    5.3383  7.839768E-01  9.777604E+00
    5.3884  8.071982E-01  1.002826E+01
    5.4386  8.393135E-01  1.029375E+01
    5.4887  8.947792E-01  1.058203E+01
    5.5388  8.949289E-01  1.087565E+01
    5.5889  9.530062E-01  1.119401E+01
    5.6391  9.989315E-01  1.153372E+01
    5.6892  1.063410E+00  1.190182E+01
    5.7393  1.064876E+00  1.227695E+01
    5.7894  1.111175E+00  1.267526E+01
    5.8396  1.116102E+00  1.308229E+01
    5.8897  1.174754E+00  1.351810E+01
    5.9398  1.187794E+00  1.396628E+01
    5.9899  1.230097E+00  1.443828E+01
    6.0401  1.244139E+00  1.492370E+01
    6.0902  1.306793E+00  1.544206E+01
    6.1403  1.313639E+00  1.597174E+01
    6.1904  1.365207E+00  1.653125E+01
    6.2406  1.285841E+00  1.706680E+01
    6.2907  1.322657E+00  1.762656E+01
    6.3408  1.290927E+00  1.818164E+01
    6.3909  1.302652E+00  1.875065E+01
    6.4411  1.234034E+00  1.929818E+01
    6.4912  1.196556E+00  1.983737E+01
    6.5413  1.150972E+00  2.036406E+01
    6.5914  1.153430E+00  2.090000E+01
    6.6416  1.098547E+00  2.141823E+01
    6.6917  1.100912E+00  2.194544E+01
    6.7418  1.040404E+00  2.245117E+01
    6.7919  9.984477E-01  2.294375E+01
    6.8421  9.817914E-01  2.343529E+01
    6.8922  9.696133E-01  2.392786E+01
    6.9423  9.410103E-01  2.441289E+01
    6.9924  9.410141E-01  2.490495E+01
    7.0426  9.436228E-01  2.540547E+01
    7.0927  9.237980E-01  2.590247E+01
    7.1428  9.087302E-01  2.639831E+01
    7.1929  9.332901E-01  2.691471E+01
    7.2431  9.127588E-01  2.742682E+01
    7.2932  9.114715E-01  2.794531E+01
    7.3433  9.297773E-01  2.848151E+01
    7.3934  9.439408E-01  2.903333E+01
    7.4436  9.400604E-01  2.959036E+01
    7.4937  9.446547E-01  3.015768E+01
    7.5438  9.599553E-01  3.074193E+01
    7.5939  9.502802E-01  3.132799E+01
    7.6441  9.703636E-01  3.193438E+01
    7.6942  9.803844E-01  3.255508E+01
    7.7443  9.994035E-01  3.319609E+01
    7.7944  9.681536E-01  3.382513E+01
    7.8446  9.805521E-01  3.447044E+01
    7.8947  9.628658E-01  3.511224E+01
    7.9448  1.008236E+00  3.579284E+01
    7.9949  9.836327E-01  3.646523E+01
    8.0451  1.013739E+00  3.716693E+01
    8.0952  9.908198E-01  3.786133E+01
    8.1453  9.986653E-01  3.856992E+01
    8.1954  1.015309E+00  3.929922E+01
    8.2456  1.026998E+00  4.004596E+01
    8.2957  1.013564E+00  4.079193E+01
    8.3458  1.015060E+00  4.154805E+01
    8.3959  1.037174E+00  4.232995E+01
    8.4461  1.035311E+00  4.311979E+01
    8.4962  1.037974E+00  4.392109E+01
    8.5463  1.020166E+00  4.471797E+01
    8.5964  1.024285E+00  4.552747E+01
    8.6466  1.032149E+00  4.635273E+01
    8.6967  1.050549E+00  4.720247E+01
    8.7468  1.056208E+00  4.806667E+01
    8.7969  1.008963E+00  4.890169E+01
    8.8471  1.035207E+00  4.976823E+01
    8.8972  1.021422E+00  5.063294E+01
    8.9473  1.030541E+00  5.151523E+01
    8.9974  1.018940E+00  5.239740E+01
    9.0476  1.032223E+00  5.330104E+01
    9.0977  1.017644E+00  5.420182E+01
    9.1478  9.980834E-01  5.509505E+01
    9.1979  1.000043E+00  5.599987E+01
    9.2481  9.700137E-01  5.688711E+01
    9.2982  9.716945E-01  5.778555E+01
    9.3483  9.689647E-01  5.869115E+01
    9.3984  9.751971E-01  5.961237E+01
    9.4486  9.682871E-01  6.053685E+01
    9.4987  9.977679E-01  6.149961E+01
    9.5488  9.508665E-01  6.242682E+01
    9.5989  9.965923E-01  6.340885E+01
    9.6491  9.690034E-01  6.437370E+01
    9.6992  9.643200E-01  6.534388E+01
    9.7493  9.689043E-01  6.632878E+01
    9.7994  9.436764E-01  6.729792E+01
    9.8496  9.728754E-01  6.830729E+01
    9.8997  9.629243E-01  6.931654E+01
    9.9498  9.803031E-01  7.035443E+01
    9.9999  9.935117E-01  7.141693E+01
   10.0501  1.007493E+00  7.250521E+01
   10.1002  9.880898E-01  7.358320E+01
   10.1503  1.002935E+00  7.468828E+01
   10.2004  9.920493E-01  7.579219E+01
   10.2506  1.021652E+00  7.694023E+01
   10.3007  9.991106E-01  7.807396E+01
   10.3508  9.861619E-01  7.920391E+01
   10.4009  9.973882E-01  8.035781E+01
   10.4511  9.935288E-01  8.151836E+01
   10.5012  1.013435E+00  8.271354E+01
   10.5513  1.021655E+00  8.392995E+01
   10.6014  1.011259E+00  8.514544E+01
   10.6516  9.956466E-01  8.635352E+01
   10.7017  1.030566E+00  8.761576E+01
   10.7518  1.025825E+00  8.888398E+01
   10.8019  1.021544E+00  9.015872E+01
   10.8521  1.027843E+00  9.145326E+01
   10.9022  1.005711E+00  9.273164E+01
   10.9523  1.024236E+00  9.404557E+01
   11.0024  1.024279E+00  9.537161E+01
   11.0526  1.007136E+00  9.668737E+01
   11.1027  1.001816E+00  9.800807E+01
   11.1528  1.024251E+00  9.937057E+01
   11.2029  1.005987E+00  1.007208E+02
   11.2531  1.013967E+00  1.020940E+02
   11.3032  1.008806E+00  1.034724E+02
   11.3533  9.997289E-01  1.048505E+02
   11.4034  1.005097E+00  1.062483E+02
   11.4536  1.003744E+00  1.076565E+02
   11.5037  9.861835E-01  1.090522E+02
   11.5538  9.987139E-01  1.104780E+02
   11.6039  9.930882E-01  1.119081E+02
   11.6541  1.004824E+00  1.133676E+02
   11.7042  9.715272E-01  1.147909E+02
   11.7543  1.001063E+00  1.162701E+02
   11.8044  9.911817E-01  1.177471E+02
   11.8546  9.907880E-01  1.192362E+02
   11.9047  9.869294E-01  1.207320E+02
   11.9548  9.923011E-01  1.222487E+02
   12.0049  9.892698E-01  1.237734E+02

g(r)  :K+      O2-     

        r      g(r)         n(r)

    1.9799  0.000000E+00  0.000000E+00
    2.0301  0.000000E+00  0.000000E+00
    2.0802  3.376242E-03  3.906250E-04
    2.1303  1.716926E-02  2.473958E-03
    2.1804  5.326418E-02  9.244792E-03
    2.2306  1.350735E-01  2.721354E-02
    2.2807  3.155144E-01  7.109375E-02
    2.3308  6.158339E-01  1.605469E-01
    2.3809  9.518445E-01  3.048177E-01
    2.4311  1.339011E+00  5.164063E-01
    2.4812  1.677819E+00  7.925781E-01
    2.5313  1.993567E+00  1.134115E+00
    2.5814  2.117142E+00  1.511328E+00
    2.6316  2.068201E+00  1.894271E+00
    2.6817  2.049848E+00  2.288411E+00
    2.7318  1.959003E+00  2.679297E+00
    2.7819  1.892192E+00  3.070833E+00
    2.8321  1.732907E+00  3.442448E+00
    2.8822  1.630361E+00  3.804557E+00
    2.9323  1.446532E+00  4.137109E+00
    2.9824  1.355614E+00  4.459505E+00
    3.0326  1.218500E+00  4.759115E+00
    3.0827  1.132562E+00  5.046875E+00
    3.1328  1.135315E+00  5.344792E+00
    3.1829  1.027734E+00  5.623177E+00
    3.2331  9.998414E-01  5.902604E+00
    3.2832  9.230109E-01  6.168620E+00
    3.3333  9.432359E-01  6.448828E+00
    3.3834  8.933740E-01  6.722266E+00
    3.4336  8.637632E-01  6.994531E+00
    3.4837  8.326654E-01  7.264714E+00
    3.5338  8.595192E-01  7.551693E+00
    3.5839  8.356452E-01  7.838672E+00
    3.6341  8.179150E-01  8.127474E+00
    3.6842  8.126740E-01  8.422396E+00
    3.7343  8.357053E-01  8.733984E+00
    3.7844  7.837909E-01  9.034115E+00
    3.8346  7.856247E-01  9.342969E+00
    3.8847  8.093710E-01  9.669531E+00
    3.9348  7.945435E-01  9.998438E+00
    3.9849  7.823480E-01  1.033060E+01
    4.0351  7.911482E-01  1.067500E+01
    4.0852  8.129989E-01  1.103776E+01
    4.1353  8.472338E-01  1.142513E+01
    4.1854  8.709872E-01  1.183307E+01
    4.2356  8.865989E-01  1.225833E+01
    4.2857  8.826858E-01  1.269180E+01
    4.3358  9.180919E-01  1.315326E+01
    4.3859  9.308985E-01  1.363203E+01
    4.4361  1.006002E+00  1.416133E+01
    4.4862  1.053338E+00  1.472813E+01
    4.5363  1.096690E+00  1.533151E+01
    4.5864  1.127025E+00  1.596536E+01
    4.6366  1.211980E+00  1.666198E+01
    4.6867  1.265126E+00  1.740495E+01
    4.7368  1.332476E+00  1.820430E+01
    4.7869  1.342760E+00  1.902695E+01
    4.8371  1.357537E+00  1.987617E+01
    4.8872  1.338193E+00  2.073073E+01
    4.9373  1.302769E+00  2.157982E+01
    4.9874  1.317047E+00  2.245573E+01
    5.0376  1.276574E+00  2.332188E+01
    5.0877  1.190585E+00  2.414583E+01
    5.1378  1.140163E+00  2.495052E+01
    5.1879  1.088200E+00  2.573359E+01
    5.2381  1.053451E+00  2.650638E+01
    5.2882  1.015638E+00  2.726576E+01
    5.3383  9.730711E-01  2.800716E+01
    5.3884  9.527036E-01  2.874674E+01
    5.4386  9.029515E-01  2.946081E+01
    5.4887  8.585677E-01  3.015234E+01
    5.5388  8.773875E-01  3.087201E+01
    5.5889  8.707632E-01  3.159922E+01
    5.6391  8.861353E-01  3.235260E+01
    5.6892  8.672792E-01  3.310312E+01
    5.7393  8.455433E-01  3.384779E+01
    5.7894  8.755722E-01  3.463242E+01
    5.8396  8.646043E-01  3.542070E+01
    5.8897  8.600588E-01  3.621836E+01
    5.9398  8.516779E-01  3.702174E+01
    5.9899  8.611015E-01  3.784779E+01
    6.0401  8.718316E-01  3.869818E+01
    6.0902  8.739525E-01  3.956484E+01
    6.1403  9.052093E-01  4.047734E+01
    6.1904  8.972179E-01  4.139661E+01
    6.2406  9.241297E-01  4.235885E+01
    6.2907  9.173375E-01  4.332943E+01
    6.3408  9.590952E-01  4.436042E+01
    6.3909  9.692684E-01  4.541888E+01
    6.4411  9.861706E-01  4.651276E+01
    6.4912  1.008563E+00  4.764896E+01
    6.5413  1.006254E+00  4.880013E+01
    6.5914  1.009391E+00  4.997266E+01
    6.6416  1.051293E+00  5.121250E+01
    6.6917  1.036364E+00  5.245326E+01
    6.7418  1.068263E+00  5.375143E+01
    6.7919  1.085492E+00  5.509023E+01
    6.8421  1.084314E+00  5.644740E+01
    6.8922  1.101304E+00  5.784609E+01
    6.9423  1.120724E+00  5.929023E+01
    6.9924  1.114675E+00  6.074740E+01
    7.0426  1.128027E+00  6.224323E+01
    7.0927  1.116593E+00  6.374505E+01
    7.1428  1.125508E+00  6.528034E+01
    7.1929  1.138209E+00  6.685482E+01
    7.2431  1.132257E+00  6.844297E+01
    7.2932  1.129749E+00  7.004961E+01
    7.3433  1.127293E+00  7.167487E+01
    7.3934  1.093795E+00  7.327344E+01
    7.4436  1.073225E+00  7.486328E+01
    7.4937  1.063772E+00  7.646042E+01
    7.5438  1.056272E+00  7.806758E+01
    7.5939  1.040685E+00  7.967214E+01
    7.6441  1.021413E+00  8.126784E+01
    7.6942  9.902972E-01  8.283529E+01
    7.7443  1.001961E+00  8.444193E+01
    7.7944  9.807791E-01  8.603503E+01
    7.8446  9.780987E-01  8.764427E+01
    7.8947  9.507934E-01  8.922865E+01
    7.9448  9.487870E-01  9.082982E+01
    7.9949  9.457655E-01  9.244609E+01
    8.0451  9.383812E-01  9.406992E+01
    8.0952  9.497601E-01  9.573398E+01
    8.1453  9.295919E-01  9.738294E+01
    8.1954  9.495070E-01  9.908802E+01
    8.2456  9.470950E-01  1.008096E+02
    8.2957  9.456625E-01  1.025496E+02
    8.3458  9.390220E-01  1.042983E+02
    8.3959  9.510566E-01  1.060908E+02
    8.4461  9.635595E-01  1.079285E+02
    8.4962  9.486479E-01  1.097594E+02
    8.5463  9.458874E-01  1.116065E+02
    8.5964  9.744302E-01  1.135318E+02
    8.6466  9.614716E-01  1.154536E+02
    8.6967  9.678704E-01  1.174108E+02
    8.7468  9.815713E-01  1.194186E+02
    8.7969  9.779691E-01  1.214421E+02
    8.8471  9.857717E-01  1.235049E+02
    8.8972  1.005272E+00  1.256326E+02
    8.9473  9.976295E-01  1.277678E+02
    8.9974  9.940046E-01  1.299193E+02
    9.0476  1.020919E+00  1.321536E+02
    9.0977  1.018056E+00  1.344065E+02
    9.1478  1.019325E+00  1.366871E+02
    9.1979  1.019126E+00  1.389923E+02
    9.2481  1.019098E+00  1.413227E+02
    9.2982  1.035798E+00  1.437169E+02
    9.3483  1.036813E+00  1.461395E+02
    9.3984  1.040394E+00  1.485965E+02
    9.4486  1.032440E+00  1.510608E+02
    9.4987  1.039330E+00  1.535680E+02
    9.5488  1.017231E+00  1.560478E+02
    9.5989  1.029363E+00  1.585836E+02
    9.6491  1.034074E+00  1.611577E+02
    9.6992  1.025174E+00  1.637362E+02
    9.7493  1.018246E+00  1.663238E+02
    9.7994  1.011507E+00  1.689208E+02
    9.8496  1.011228E+00  1.715438E+02
    9.8997  1.012344E+00  1.741964E+02
    9.9498  1.014566E+00  1.768818E+02
    9.9999  1.000135E+00  1.795557E+02
   10.0501  9.966929E-01  1.822473E+02
   10.1002  9.874453E-01  1.849405E+02
   10.1503  9.944502E-01  1.876798E+02
   10.2004  9.871814E-01  1.904260E+02
   10.2506  9.837149E-01  1.931896E+02
   10.3007  9.879800E-01  1.959923E+02
   10.3508  9.797072E-01  1.987987E+02
   10.4009  9.782103E-01  2.016280E+02
   10.4511  9.724611E-01  2.044678E+02
   10.5012  9.940697E-01  2.073987E+02
   10.5513  9.821539E-01  2.103221E+02
   10.6014  9.784348E-01  2.132622E+02
   10.6516  9.928994E-01  2.162741E+02
   10.7017  1.001438E+00  2.193405E+02
   10.7518  9.832328E-01  2.223794E+02
   10.8019  9.879860E-01  2.254616E+02
   10.8521  9.765231E-01  2.285363E+02
   10.9022  9.892395E-01  2.316799E+02
   10.9523  9.967702E-01  2.348767E+02
   11.0024  9.939445E-01  2.380936E+02
   11.0526  9.977469E-01  2.413523E+02
   11.1027  9.998204E-01  2.446475E+02
   11.1528  9.935942E-01  2.479518E+02
   11.2029  1.005289E+00  2.513251E+02
   11.2531  1.002160E+00  2.547181E+02
   11.3032  9.893655E-01  2.580977E+02
   11.3533  1.003734E+00  2.615568E+02
   11.4034  1.005940E+00  2.650542E+02
   11.4536  1.002389E+00  2.685699E+02
   11.5037  1.002063E+00  2.721154E+02
   11.5538  1.016590E+00  2.757436E+02
   11.6039  1.010069E+00  2.793799E+02
   11.6541  1.014093E+00  2.830624E+02
   11.7042  1.009443E+00  2.867595E+02
   11.7543  1.016185E+00  2.905133E+02
   11.8044  1.010684E+00  2.942786E+02
   11.8546  1.016779E+00  2.980990E+02
   11.9047  1.020709E+00  3.019665E+02
   11.9548  1.009612E+00  3.058243E+02
   12.0049  1.006504E+00  3.097026E+02

g(r)  :Na+     Na+     

        r      g(r)         n(r)

    1.7794  0.000000E+00  0.000000E+00
    1.8296  0.000000E+00  0.000000E+00
    1.8797  1.378292E-02  2.604167E-04
    1.9298  0.000000E+00  2.604167E-04
    1.9799  1.242259E-02  5.208333E-04
    2.0301  8.271713E-02  2.343750E-03
    2.0802  1.012873E-01  4.687500E-03
    2.1303  2.682697E-01  1.119792E-02
    2.1804  4.097244E-01  2.161458E-02
    2.2306  4.013055E-01  3.229167E-02
    2.2807  5.336593E-01  4.713542E-02
    2.3308  7.798770E-01  6.979167E-02
    2.3809  9.793346E-01  9.947917E-02
    2.4311  1.079449E+00  1.335938E-01
    2.4812  1.684938E+00  1.890625E-01
    2.5313  1.474464E+00  2.395833E-01
    2.5814  1.797780E+00  3.036458E-01
    2.6316  1.877626E+00  3.731771E-01
    2.6817  1.990933E+00  4.497396E-01
    2.7318  1.925069E+00  5.265625E-01
    2.7819  1.862617E+00  6.036458E-01
    2.8321  1.797269E+00  6.807292E-01
    2.8822  1.653225E+00  7.541667E-01
    2.9323  1.818077E+00  8.377604E-01
    2.9824  1.801280E+00  9.234375E-01
    3.0326  1.816364E+00  1.012760E+00
    3.0827  1.639909E+00  1.096094E+00
    3.1328  1.409219E+00  1.170052E+00
    3.1829  1.394027E+00  1.245573E+00
    3.2331  1.346478E+00  1.320833E+00
    3.2832  1.237910E+00  1.392187E+00
    3.3333  1.143980E+00  1.460156E+00
    3.3834  1.250724E+00  1.536719E+00
    3.4336  1.127725E+00  1.607812E+00
    3.4837  1.035314E+00  1.675000E+00
    3.5338  1.091948E+00  1.747917E+00
    3.5839  9.251245E-01  1.811458E+00
    3.6341  1.017784E+00  1.883333E+00
    3.6842  9.759263E-01  1.954167E+00
    3.7343  8.556113E-01  2.017969E+00
    3.7844  8.841025E-01  2.085677E+00
    3.8346  9.538783E-01  2.160677E+00
    3.8847  8.196979E-01  2.226823E+00
    3.9348  8.178199E-01  2.294531E+00
    3.9849  7.912418E-01  2.361719E+00
    4.0351  8.704126E-01  2.437500E+00
    4.0852  7.441304E-01  2.503906E+00
    4.1353  8.258750E-01  2.579427E+00
    4.1854  7.700717E-01  2.651563E+00
    4.2356  7.953873E-01  2.727865E+00
    4.2857  7.901483E-01  2.805469E+00
    4.3358  7.952997E-01  2.885417E+00
    4.3859  7.392503E-01  2.961458E+00
    4.4361  7.770841E-01  3.043229E+00
    4.4862  8.541883E-01  3.135156E+00
    4.5363  8.283159E-01  3.226302E+00
    4.5864  8.542980E-01  3.322396E+00
    4.6366  8.563151E-01  3.420833E+00
    4.6867  8.735713E-01  3.523438E+00
    4.7368  9.137848E-01  3.633073E+00
    4.7869  8.543678E-01  3.737760E+00
    4.8371  7.847157E-01  3.835938E+00
    4.8872  9.195874E-01  3.953385E+00
    4.9373  8.590566E-01  4.065365E+00
    4.9874  9.045273E-01  4.185677E+00
    5.0376  8.789401E-01  4.304948E+00
    5.0877  8.805211E-01  4.426823E+00
    5.1378  8.726488E-01  4.550000E+00
    5.1879  8.576770E-01  4.673438E+00
    5.2381  8.395658E-01  4.796615E+00
    5.2882  8.794532E-01  4.928125E+00
    5.3383  9.057388E-01  5.066146E+00
    5.3884  9.493490E-01  5.213542E+00
    5.4386  8.874742E-01  5.353906E+00
    5.4887  9.618674E-01  5.508854E+00
    5.5388  9.572366E-01  5.665885E+00
    5.5889  9.526165E-01  5.825000E+00
    5.6391  9.908910E-01  5.993490E+00
    5.6892  1.006610E+00  6.167708E+00
    5.7393  1.015717E+00  6.346615E+00
    5.7894  1.040341E+00  6.533073E+00
    5.8396  1.175371E+00  6.747396E+00
    5.8897  1.123159E+00  6.955729E+00
    5.9398  1.086338E+00  7.160677E+00
    5.9899  1.077734E+00  7.367448E+00
    6.0401  1.085284E+00  7.579167E+00
    6.0902  1.083249E+00  7.794010E+00
    6.1403  1.136678E+00  8.023177E+00
    6.1904  1.195867E+00  8.268229E+00
    6.2406  1.161727E+00  8.510156E+00
    6.2907  1.123597E+00  8.747917E+00
    6.3408  1.160411E+00  8.997396E+00
    6.3909  1.154203E+00  9.249479E+00
    6.4411  1.130440E+00  9.500260E+00
    6.4912  1.095711E+00  9.747135E+00
    6.5413  1.196215E+00  1.002083E+01
    6.5914  1.072724E+00  1.027005E+01
    6.6416  1.079778E+00  1.052474E+01
    6.6917  1.084327E+00  1.078437E+01
    6.7418  1.011475E+00  1.103021E+01
    6.7919  9.923773E-01  1.127500E+01
    6.8421  9.997368E-01  1.152526E+01
    6.8922  1.031384E+00  1.178724E+01
    6.9423  1.003407E+00  1.204583E+01
    6.9924  9.512236E-01  1.229453E+01
    7.0426  9.671888E-01  1.255104E+01
    7.0927  9.051623E-01  1.279453E+01
    7.1428  8.991847E-01  1.303984E+01
    7.1929  8.970504E-01  1.328802E+01
    7.2431  9.301646E-01  1.354896E+01
    7.2932  9.155916E-01  1.380937E+01
    7.3433  9.058442E-01  1.407057E+01
    7.3934  8.650935E-01  1.432344E+01
    7.4436  8.983092E-01  1.458958E+01
    7.4937  8.620489E-01  1.484844E+01
    7.5438  9.225155E-01  1.512917E+01
    7.5939  8.977097E-01  1.540599E+01
    7.6441  9.368166E-01  1.569870E+01
    7.6942  8.604842E-01  1.597109E+01
    7.7443  8.501934E-01  1.624375E+01
    7.7944  8.753664E-01  1.652812E+01
    7.8446  8.982458E-01  1.682370E+01
    7.8947  9.845493E-01  1.715182E+01
    7.9448  9.613634E-01  1.747630E+01
    7.9949  9.424893E-01  1.779844E+01
    8.0451  1.000759E+00  1.814479E+01
    8.0952  9.460443E-01  1.847630E+01
    8.1453  9.359046E-01  1.880833E+01
    8.1954  1.030355E+00  1.917839E+01
    8.2456  1.009986E+00  1.954557E+01
    8.2957  1.037448E+00  1.992734E+01
    8.3458  9.865674E-01  2.029479E+01
    8.3959  1.016966E+00  2.067813E+01
    8.4461  1.016537E+00  2.106589E+01
    8.4962  1.028866E+00  2.146302E+01
    8.5463  1.052171E+00  2.187396E+01
    8.5964  1.031370E+00  2.228151E+01
    8.6466  1.016841E+00  2.268802E+01
    8.6967  1.009661E+00  2.309635E+01
    8.7468  1.050319E+00  2.352604E+01
    8.7969  1.022022E+00  2.394896E+01
    8.8471  1.080784E+00  2.440130E+01
    8.8972  1.046492E+00  2.484427E+01
    8.9473  1.075559E+00  2.530469E+01
    8.9974  1.078046E+00  2.577135E+01
    9.0476  1.078628E+00  2.624349E+01
    9.0977  1.053242E+00  2.670964E+01
    9.1478  1.055699E+00  2.718203E+01
    9.1979  1.016017E+00  2.764167E+01
    9.2481  1.073364E+00  2.813255E+01
    9.2982  1.052247E+00  2.861901E+01
    9.3483  1.032076E+00  2.910130E+01
    9.3984  1.036535E+00  2.959089E+01
    9.4486  1.002654E+00  3.006953E+01
    9.4987  1.028265E+00  3.056563E+01
    9.5488  9.704954E-01  3.103880E+01
    9.5989  1.026456E+00  3.154453E+01
    9.6491  9.734495E-01  3.202917E+01
    9.6992  9.484012E-01  3.250625E+01
    9.7493  9.899117E-01  3.300938E+01
    9.7994  9.397460E-01  3.349193E+01
    9.8496  8.995835E-01  3.395859E+01
    9.8997  9.764656E-01  3.447031E+01
    9.9498  9.494342E-01  3.497292E+01
    9.9999  9.681869E-01  3.549063E+01
   10.0501  9.469812E-01  3.600208E+01
   10.1002  9.294895E-01  3.650911E+01
   10.1503  9.335674E-01  3.702344E+01
   10.2004  9.950916E-01  3.757708E+01
   10.2506  9.677708E-01  3.812083E+01
   10.3007  9.556211E-01  3.866302E+01
   10.3508  9.504791E-01  3.920755E+01
   10.4009  9.890598E-01  3.977969E+01
   10.4511  9.827163E-01  4.035365E+01
   10.5012  9.437678E-01  4.091016E+01
   10.5513  1.029311E+00  4.152292E+01
   10.6014  9.927344E-01  4.211953E+01
   10.6516  9.799790E-01  4.271406E+01
   10.7017  1.005265E+00  4.332969E+01
   10.7518  1.011501E+00  4.395495E+01
   10.8019  9.904486E-01  4.457292E+01
   10.8521  1.013989E+00  4.521146E+01
   10.9022  1.025584E+00  4.586328E+01
   10.9523  1.031240E+00  4.652474E+01
   11.0024  1.029106E+00  4.719089E+01
   11.0526  1.020591E+00  4.785755E+01
   11.1027  1.055645E+00  4.855339E+01
   11.1528  1.046960E+00  4.924974E+01
   11.2029  1.021315E+00  4.993516E+01
   11.2531  1.009544E+00  5.061875E+01
   11.3032  1.050164E+00  5.133620E+01
   11.3533  1.047713E+00  5.205833E+01
   11.4034  1.001446E+00  5.275469E+01
   11.4536  1.033165E+00  5.347943E+01
   11.5037  1.042950E+00  5.421745E+01
   11.5538  1.024799E+00  5.494896E+01
   11.6039  1.022837E+00  5.568542E+01
   11.6541  1.050273E+00  5.644818E+01
   11.7042  1.038097E+00  5.720859E+01
   11.7543  1.044772E+00  5.798047E+01
   11.8044  1.001317E+00  5.872656E+01
   11.8546  1.028562E+00  5.949948E+01
   11.9047  9.862421E-01  6.024687E+01
   11.9548  1.022288E+00  6.102812E+01
   12.0049  9.934938E-01  6.179375E+01

g(r)  :Na+     Si4+    

        r      g(r)         n(r)

    2.3809  0.000000E+00  0.000000E+00
    2.4311  0.000000E+00  0.000000E+00
    2.4812  3.955254E-03  2.604167E-04
    2.5313  1.140050E-02  1.041667E-03
    2.5814  2.192415E-02  2.604167E-03
    2.6316  6.153268E-02  7.161458E-03
    2.6817  1.134290E-01  1.588542E-02
    2.7318  2.218724E-01  3.359375E-02
    2.7819  3.838501E-01  6.536458E-02
    2.8321  6.284368E-01  1.192708E-01
    2.8822  8.691157E-01  1.964844E-01
    2.9323  1.189396E+00  3.058594E-01
    2.9824  1.357804E+00  4.350260E-01
    3.0326  1.677357E+00  6.000000E-01
    3.0827  1.919206E+00  7.950521E-01
    3.1328  2.105145E+00  1.016016E+00
    3.1829  2.289328E+00  1.264063E+00
    3.2331  2.338865E+00  1.525521E+00
    3.2832  2.543589E+00  1.818750E+00
    3.3333  2.503827E+00  2.116276E+00
    3.3834  2.381267E+00  2.407812E+00
    3.4336  2.464059E+00  2.718490E+00
    3.4837  2.351527E+00  3.023698E+00
    3.5338  2.246293E+00  3.323698E+00
    3.5839  2.084374E+00  3.610026E+00
    3.6341  1.948909E+00  3.885286E+00
    3.6842  1.690828E+00  4.130729E+00
    3.7343  1.501685E+00  4.354687E+00
    3.7844  1.406913E+00  4.570182E+00
    3.8346  1.221328E+00  4.762240E+00
    3.8847  1.077064E+00  4.936068E+00
    3.9348  9.813839E-01  5.098568E+00
    3.9849  8.694460E-01  5.246224E+00
    4.0351  8.075993E-01  5.386849E+00
    4.0852  7.222442E-01  5.515755E+00
    4.1353  6.671076E-01  5.637760E+00
    4.1854  6.484448E-01  5.759245E+00
    4.2356  6.094350E-01  5.876172E+00
    4.2857  5.800166E-01  5.990104E+00
    4.3358  5.906461E-01  6.108854E+00
    4.3859  5.639316E-01  6.224870E+00
    4.4361  5.846691E-01  6.347917E+00
    4.4862  5.783315E-01  6.472396E+00
    4.5363  5.721296E-01  6.598307E+00
    4.5864  6.019444E-01  6.733724E+00
    4.6366  5.737085E-01  6.865625E+00
    4.6867  6.069547E-01  7.008203E+00
    4.7368  6.478973E-01  7.163672E+00
    4.7869  6.503396E-01  7.323047E+00
    4.8371  6.442162E-01  7.484245E+00
    4.8872  6.642031E-01  7.653906E+00
    4.9373  7.007305E-01  7.836589E+00
    4.9874  7.341942E-01  8.031901E+00
    5.0376  7.527604E-01  8.236198E+00
    5.0877  7.591672E-01  8.446354E+00
    5.1378  7.762515E-01  8.665495E+00
    5.1879  8.228452E-01  8.902344E+00
    5.2381  8.564282E-01  9.153646E+00
    5.2882  9.068817E-01  9.424870E+00
    5.3383  9.642700E-01  9.718750E+00
    5.3884  9.719925E-01  1.002057E+01
    5.4386  1.005200E+00  1.033854E+01
    5.4887  1.065733E+00  1.068190E+01
    5.5388  1.057246E+00  1.102878E+01
    5.5889  1.129965E+00  1.140625E+01
    5.6391  1.131025E+00  1.179089E+01
    5.6892  1.183406E+00  1.220052E+01
    5.7393  1.166891E+00  1.261159E+01
    5.7894  1.257927E+00  1.306250E+01
    5.8396  1.307475E+00  1.353932E+01
    5.8897  1.224945E+00  1.399375E+01
    5.9398  1.299257E+00  1.448398E+01
    5.9899  1.271835E+00  1.497201E+01
    6.0401  1.302875E+00  1.548034E+01
    6.0902  1.283486E+00  1.598945E+01
    6.1403  1.243565E+00  1.649089E+01
    6.1904  1.255597E+00  1.700547E+01
    6.2406  1.181423E+00  1.749753E+01
    6.2907  1.222050E+00  1.801471E+01
    6.3408  1.138910E+00  1.850443E+01
    6.3909  1.143174E+00  1.900378E+01
    6.4411  1.132200E+00  1.950612E+01
    6.4912  1.074329E+00  1.999023E+01
    6.5413  1.015246E+00  2.045482E+01
    6.5914  9.892149E-01  2.091445E+01
    6.6416  9.875885E-01  2.138034E+01
    6.6917  9.652356E-01  2.184258E+01
    6.7418  9.246848E-01  2.229206E+01
    6.7919  9.287701E-01  2.275026E+01
    6.8421  9.490217E-01  2.322539E+01
    6.8922  9.380874E-01  2.370195E+01
    6.9423  9.538939E-01  2.419362E+01
    6.9924  9.355359E-01  2.468281E+01
    7.0426  9.257028E-01  2.517383E+01
    7.0927  9.455799E-01  2.568255E+01
    7.1428  9.345030E-01  2.619245E+01
    7.1929  9.551751E-01  2.672096E+01
    7.2431  9.426968E-01  2.724987E+01
    7.2932  9.583955E-01  2.779505E+01
    7.3433  9.430985E-01  2.833893E+01
    7.3934  9.553002E-01  2.889740E+01
    7.4436  9.624742E-01  2.946771E+01
    7.4937  9.672032E-01  3.004857E+01
    7.5438  9.781403E-01  3.064388E+01
    7.5939  9.701261E-01  3.124219E+01
    7.6441  9.978680E-01  3.186576E+01
    7.6942  9.723636E-01  3.248138E+01
    7.7443  1.016456E+00  3.313333E+01
    7.7944  9.922022E-01  3.377799E+01
    7.8446  1.003305E+00  3.443828E+01
    7.8947  9.710704E-01  3.508555E+01
    7.9448  1.018652E+00  3.577318E+01
    7.9949  1.005728E+00  3.646068E+01
    8.0451  1.002829E+00  3.715482E+01
    8.0952  1.005311E+00  3.785938E+01
    8.1453  9.913249E-01  3.856276E+01
    8.1954  9.970004E-01  3.927891E+01
    8.2456  9.944067E-01  4.000195E+01
    8.2957  1.029486E+00  4.075964E+01
    8.3458  1.025548E+00  4.152357E+01
    8.3959  1.027847E+00  4.229844E+01
    8.4461  1.000835E+00  4.306198E+01
    8.4962  9.966504E-01  4.383138E+01
    8.5463  1.025167E+00  4.463216E+01
    8.5964  1.014894E+00  4.543424E+01
    8.6466  1.003976E+00  4.623698E+01
    8.6967  1.010305E+00  4.705417E+01
    8.7468  1.014672E+00  4.788438E+01
    8.7969  9.933875E-01  4.870651E+01
    8.8471  1.005807E+00  4.954844E+01
    8.8972  1.025421E+00  5.041654E+01
    8.9473  1.023089E+00  5.129245E+01
    8.9974  1.012473E+00  5.216901E+01
    9.0476  1.013185E+00  5.305599E+01
    9.0977  1.009847E+00  5.394987E+01
    9.1478  1.008413E+00  5.485234E+01
    9.1979  1.002202E+00  5.575911E+01
    9.2481  9.939295E-01  5.666823E+01
    9.2982  1.007323E+00  5.759961E+01
    9.3483  9.791350E-01  5.851471E+01
    9.3984  1.000421E+00  5.945977E+01
    9.4486  9.982904E-01  6.041289E+01
    9.4987  9.904810E-01  6.136862E+01
    9.5488  1.004145E+00  6.234779E+01
    9.5989  9.927602E-01  6.332604E+01
    9.6491  1.008627E+00  6.433034E+01
    9.6992  1.013630E+00  6.535013E+01
    9.7493  1.022704E+00  6.638971E+01
    9.7994  1.018100E+00  6.743529E+01
    9.8496  1.029225E+00  6.850313E+01
    9.8997  1.011375E+00  6.956315E+01
    9.9498  1.019535E+00  7.064258E+01
    9.9999  1.025411E+00  7.173919E+01
   10.0501  1.008096E+00  7.282813E+01
   10.1002  1.004679E+00  7.392422E+01
   10.1503  9.904087E-01  7.501549E+01
   10.2004  1.018846E+00  7.614922E+01
   10.2506  1.001026E+00  7.727409E+01
   10.3007  9.978484E-01  7.840638E+01
   10.3508  9.893438E-01  7.953997E+01
   10.4009  9.758918E-01  8.066901E+01
   10.4511  9.963156E-01  8.183281E+01
   10.5012  1.002836E+00  8.301549E+01
   10.5513  9.966115E-01  8.420208E+01
   10.6014  9.930593E-01  8.539570E+01
   10.6516  9.939296E-01  8.660169E+01
   10.7017  9.795378E-01  8.780143E+01
   10.7518  9.978092E-01  8.903503E+01
   10.8019  9.918051E-01  9.027266E+01
   10.8521  9.964141E-01  9.152760E+01
   10.9022  9.849168E-01  9.277956E+01
   10.9523  1.001094E+00  9.406380E+01
   11.0024  9.751969E-01  9.532630E+01
   11.0526  9.950758E-01  9.662630E+01
   11.1027  1.012680E+00  9.796133E+01
   11.1528  9.861746E-01  9.927318E+01
   11.2029  9.850333E-01  1.005953E+02
   11.2531  9.903150E-01  1.019365E+02
   11.3032  9.965127E-01  1.032980E+02
   11.3533  9.844269E-01  1.046551E+02
   11.4034  9.984496E-01  1.060436E+02
   11.4536  1.002816E+00  1.074505E+02
   11.5037  9.898636E-01  1.088514E+02
   11.5538  9.871307E-01  1.102607E+02
   11.6039  1.005566E+00  1.117087E+02
   11.6541  9.973831E-01  1.131574E+02
   11.7042  9.825481E-01  1.145969E+02
   11.7543  1.005293E+00  1.160823E+02
   11.8044  1.005162E+00  1.175802E+02
   11.8546  1.012534E+00  1.191020E+02
   11.9047  9.914826E-01  1.206047E+02
   11.9548  9.891491E-01  1.221165E+02
   12.0049  9.880871E-01  1.236395E+02

g(r)  :Na+     O2-     

        r      g(r)         n(r)

    1.7293  0.000000E+00  0.000000E+00
    1.7794  0.000000E+00  0.000000E+00
    1.8296  1.454845E-03  1.302083E-04
    1.8797  1.378292E-02  1.432292E-03
    1.9298  4.838217E-02  6.250000E-03
    1.9799  2.149108E-01  2.877604E-02
    2.0301  4.419458E-01  7.747396E-02
    2.0802  8.519384E-01  1.760417E-01
    2.1303  1.225456E+00  3.247396E-01
    2.1804  1.746450E+00  5.467448E-01
    2.2306  1.980100E+00  8.101563E-01
    2.2807  2.138382E+00  1.107552E+00
    2.3308  2.180070E+00  1.424219E+00
    2.3809  2.119314E+00  1.745443E+00
    2.4311  2.040240E+00  2.067839E+00
    2.4812  1.937283E+00  2.386719E+00
    2.5313  1.731356E+00  2.683333E+00
    2.5814  1.615809E+00  2.971224E+00
    2.6316  1.438107E+00  3.237500E+00
    2.6817  1.347604E+00  3.496615E+00
    2.7318  1.260757E+00  3.748177E+00
    2.7819  1.111907E+00  3.978255E+00
    2.8321  1.079576E+00  4.209766E+00
    2.8822  9.702438E-01  4.425260E+00
    2.9323  9.441539E-01  4.642318E+00
    2.9824  8.683375E-01  4.848828E+00
    3.0326  8.695249E-01  5.062630E+00
    3.0827  8.665893E-01  5.282813E+00
    3.1328  8.217137E-01  5.498438E+00
    3.1829  8.301669E-01  5.723307E+00
    3.2331  8.213981E-01  5.952865E+00
    3.2832  8.087076E-01  6.185938E+00
    3.3333  8.007862E-01  6.423828E+00
    3.3834  7.976554E-01  6.667969E+00
    3.4336  7.799067E-01  6.913802E+00
    3.4837  7.620393E-01  7.161068E+00
    3.5338  7.651437E-01  7.416536E+00
    3.5839  7.799103E-01  7.684375E+00
    3.6341  7.755073E-01  7.958203E+00
    3.6842  8.037040E-01  8.249870E+00
    3.7343  7.829717E-01  8.541797E+00
    3.7844  8.443179E-01  8.865104E+00
    3.8346  8.482230E-01  9.198568E+00
    3.8847  8.364791E-01  9.536068E+00
    3.9348  8.747528E-01  9.898177E+00
    3.9849  8.881536E-01  1.027526E+01
    4.0351  9.269445E-01  1.067878E+01
    4.0852  9.594905E-01  1.110690E+01
    4.1353  9.688368E-01  1.154987E+01
    4.1854  1.007487E+00  1.202174E+01
    4.2356  1.050020E+00  1.252539E+01
    4.2857  1.094541E+00  1.306289E+01
    4.3358  1.137771E+00  1.363477E+01
    4.3859  1.175965E+00  1.423958E+01
    4.4361  1.249027E+00  1.489674E+01
    4.4862  1.259988E+00  1.557474E+01
    4.5363  1.309922E+00  1.629544E+01
    4.5864  1.332844E+00  1.704505E+01
    4.6366  1.343373E+00  1.781719E+01
    4.6867  1.313683E+00  1.858867E+01
    4.7368  1.296012E+00  1.936615E+01
    4.7869  1.237133E+00  2.012409E+01
    4.8371  1.194350E+00  2.087122E+01
    4.8872  1.139187E+00  2.159870E+01
    4.9373  1.051445E+00  2.228398E+01
    4.9874  1.039227E+00  2.297513E+01
    5.0376  1.001761E+00  2.365482E+01
    5.0877  9.514520E-01  2.431328E+01
    5.1378  9.436783E-01  2.497930E+01
    5.1879  9.038179E-01  2.562969E+01
    5.2381  9.141150E-01  2.630026E+01
    5.2882  8.848518E-01  2.696185E+01
    5.3383  8.886494E-01  2.763893E+01
    5.3884  8.789026E-01  2.832122E+01
    5.4386  8.688685E-01  2.900833E+01
    5.4887  8.532330E-01  2.969557E+01
    5.5388  8.651641E-01  3.040521E+01
    5.5889  8.754405E-01  3.113633E+01
    5.6391  8.604058E-01  3.186784E+01
    5.6892  8.790155E-01  3.262852E+01
    5.7393  8.918198E-01  3.341393E+01
    5.7894  8.948970E-01  3.421589E+01
    5.8396  8.903111E-01  3.502760E+01
    5.8897  9.027388E-01  3.586484E+01
    5.9398  9.084105E-01  3.672174E+01
    5.9899  9.158026E-01  3.760026E+01
    6.0401  9.204224E-01  3.849805E+01
    6.0902  9.573299E-01  3.944740E+01
    6.1403  9.710850E-01  4.042630E+01
    6.1904  9.497039E-01  4.139935E+01
    6.2406  9.578935E-01  4.239674E+01
    6.2907  9.888391E-01  4.344297E+01
    6.3408  1.020507E+00  4.453997E+01
    6.3909  1.025786E+00  4.566016E+01
    6.4411  1.011526E+00  4.678216E+01
    6.4912  1.056183E+00  4.797201E+01
    6.5413  1.065667E+00  4.919115E+01
    6.5914  1.060057E+00  5.042253E+01
    6.6416  1.086844E+00  5.170430E+01
    6.6917  1.118259E+00  5.304310E+01
    6.7418  1.115729E+00  5.439896E+01
    6.7919  1.139756E+00  5.580469E+01
    6.8421  1.148813E+00  5.724258E+01
    6.8922  1.131241E+00  5.867930E+01
    6.9423  1.140732E+00  6.014922E+01
    6.9924  1.143859E+00  6.164453E+01
    7.0426  1.127143E+00  6.313919E+01
    7.0927  1.118432E+00  6.464349E+01
    7.1428  1.103744E+00  6.614909E+01
    7.1929  1.088038E+00  6.765417E+01
    7.2431  1.076930E+00  6.916471E+01
    7.2932  1.049360E+00  7.065703E+01
    7.3433  1.041766E+00  7.215898E+01
    7.3934  9.998022E-01  7.362018E+01
    7.4436  9.825147E-01  7.507565E+01
    7.4937  9.675935E-01  7.652839E+01
    7.5438  9.615384E-01  7.799141E+01
    7.5939  9.469444E-01  7.945143E+01
    7.6441  9.532359E-01  8.094063E+01
    7.6942  9.402805E-01  8.242891E+01
    7.7443  9.407345E-01  8.393737E+01
    7.7944  9.346861E-01  8.545560E+01
    7.8446  9.469965E-01  8.701367E+01
    7.8947  9.382130E-01  8.857708E+01
    7.9448  9.365963E-01  9.015768E+01
    7.9949  9.411178E-01  9.176602E+01
    8.0451  9.366506E-01  9.338685E+01
    8.0952  9.395788E-01  9.503307E+01
    8.1453  9.573387E-01  9.673125E+01
    8.1954  9.503771E-01  9.843789E+01
    8.2456  9.549743E-01  1.001738E+02
    8.2957  9.795600E-01  1.019762E+02
    8.3458  9.775477E-01  1.037966E+02
    8.3959  9.750990E-01  1.056344E+02
    8.4461  9.846549E-01  1.075124E+02
    8.4962  9.929060E-01  1.094286E+02
    8.5463  9.843604E-01  1.113509E+02
    8.5964  1.001450E+00  1.133296E+02
    8.6466  9.922830E-01  1.153130E+02
    8.6967  9.985209E-01  1.173322E+02
    8.7468  9.982491E-01  1.193741E+02
    8.7969  9.983591E-01  1.214397E+02
    8.8471  1.023789E+00  1.235822E+02
    8.8972  1.019053E+00  1.257389E+02
    8.9473  1.028534E+00  1.279404E+02
    8.9974  1.030341E+00  1.301704E+02
    9.0476  1.036209E+00  1.324383E+02
    9.0977  1.028176E+00  1.347135E+02
    9.1478  1.047435E+00  1.370570E+02
    9.1979  1.038007E+00  1.394049E+02
    9.2481  1.047683E+00  1.418007E+02
    9.2982  1.021659E+00  1.441622E+02
    9.3483  1.026002E+00  1.465595E+02
    9.3984  1.028430E+00  1.489883E+02
    9.4486  1.029767E+00  1.514462E+02
    9.4987  1.031072E+00  1.539335E+02
    9.5488  1.012691E+00  1.564022E+02
    9.5989  1.020060E+00  1.589151E+02
    9.6491  1.009542E+00  1.614281E+02
    9.6992  1.016425E+00  1.639846E+02
    9.7493  1.007742E+00  1.665456E+02
    9.7994  1.003799E+00  1.691228E+02
    9.8496  1.000234E+00  1.717172E+02
    9.8997  9.950010E-01  1.743243E+02
    9.9498  9.948398E-01  1.769576E+02
    9.9999  9.839662E-01  1.795883E+02
   10.0501  9.849761E-01  1.822482E+02
   10.1002  9.720254E-01  1.848993E+02
   10.1503  9.884470E-01  1.876221E+02
   10.2004  9.781011E-01  1.903431E+02
   10.2506  9.933092E-01  1.931336E+02
   10.3007  9.731546E-01  1.958943E+02
   10.3508  9.802526E-01  1.987022E+02
   10.4009  9.760494E-01  2.015253E+02
   10.4511  1.005189E+00  2.044607E+02
   10.5012  9.914199E-01  2.073837E+02
   10.5513  9.793105E-01  2.102987E+02
   10.6014  9.978909E-01  2.132973E+02
   10.6516  9.916117E-01  2.163052E+02
   10.7017  9.916571E-01  2.193417E+02
   10.7518  9.892572E-01  2.223992E+02
   10.8019  1.002469E+00  2.255266E+02
   10.8521  1.004892E+00  2.286906E+02
   10.9022  9.990733E-01  2.318655E+02
   10.9523  1.015040E+00  2.351208E+02
   11.0024  1.005451E+00  2.383750E+02
   11.0526  1.004604E+00  2.416561E+02
   11.1027  1.011791E+00  2.449908E+02
   11.1528  1.006671E+00  2.483385E+02
   11.2029  1.001370E+00  2.516987E+02
   11.2531  1.011775E+00  2.551242E+02
   11.3032  1.010826E+00  2.585771E+02
   11.3533  1.003885E+00  2.620367E+02
   11.4034  9.964273E-01  2.655010E+02
   11.4536  1.007920E+00  2.690362E+02
   11.5037  9.990456E-01  2.725710E+02
   11.5538  1.011191E+00  2.761799E+02
   11.6039  9.975188E-01  2.797711E+02
   11.6541  9.991042E-01  2.833991E+02
   11.7042  1.002901E+00  2.870723E+02
   11.7543  1.004236E+00  2.907819E+02
   11.8044  1.005406E+00  2.945276E+02
   11.8546  9.993478E-01  2.982824E+02
   11.9047  9.987849E-01  3.020669E+02
   11.9548  1.001740E+00  3.058947E+02
   12.0049  9.927504E-01  3.097199E+02

g(r)  :Si4+    Si4+    

        r      g(r)         n(r)

    2.6817  0.000000E+00  0.000000E+00
    2.7318  0.000000E+00  0.000000E+00
    2.7819  9.438936E-03  7.812500E-04
    2.8321  5.920057E-02  5.859375E-03
    2.8822  3.546813E-01  3.736979E-02
    2.9323  1.330991E+00  1.597656E-01
    2.9824  2.912708E+00  4.368490E-01
    3.0326  5.082378E+00  9.367188E-01
    3.0827  5.907515E+00  1.537109E+00
    3.1328  5.194015E+00  2.082292E+00
    3.1829  3.759065E+00  2.489583E+00
    3.2331  2.242189E+00  2.740234E+00
    3.2832  1.206284E+00  2.879297E+00
    3.3333  5.621283E-01  2.946094E+00
    3.3834  2.563133E-01  2.977474E+00
    3.4336  1.043043E-01  2.990625E+00
    3.4837  6.922158E-02  2.999609E+00
    3.5338  5.654732E-02  3.007161E+00
    3.5839  7.488200E-02  3.017448E+00
    3.6341  1.004878E-01  3.031641E+00
    3.6842  1.820892E-01  3.058073E+00
    3.7343  3.081947E-01  3.104036E+00
    3.7844  4.463017E-01  3.172396E+00
    3.8346  5.820976E-01  3.263932E+00
    3.8847  7.422461E-01  3.383724E+00
    3.9348  8.634291E-01  3.526693E+00
    3.9849  9.913524E-01  3.695052E+00
    4.0351  1.099980E+00  3.886589E+00
    4.0852  1.091391E+00  4.081380E+00
    4.1353  1.156225E+00  4.292839E+00
    4.1854  1.156498E+00  4.509505E+00
    4.2356  1.121822E+00  4.724740E+00
    4.2857  1.191188E+00  4.958724E+00
    4.3358  1.156034E+00  5.191146E+00
    4.3859  1.154446E+00  5.428646E+00
    4.4361  1.186043E+00  5.678255E+00
    4.4862  1.164527E+00  5.928906E+00
    4.5363  1.137159E+00  6.179167E+00
    4.5864  1.077712E+00  6.421615E+00
    4.6366  1.043209E+00  6.661458E+00
    4.6867  1.118016E+00  6.924089E+00
    4.7368  1.096650E+00  7.187240E+00
    4.7869  1.091338E+00  7.454688E+00
    4.8371  1.027728E+00  7.711849E+00
    4.8872  1.003696E+00  7.968229E+00
    4.9373  1.031367E+00  8.237109E+00
    4.9874  1.054303E+00  8.517578E+00
    5.0376  1.097236E+00  8.815365E+00
    5.0877  1.038093E+00  9.102734E+00
    5.1378  1.093117E+00  9.411328E+00
    5.1879  1.063049E+00  9.717318E+00
    5.2381  1.086288E+00  1.003607E+01
    5.2882  1.044024E+00  1.034831E+01
    5.3383  1.007848E+00  1.065547E+01
    5.3884  9.703152E-01  1.095677E+01
    5.4386  9.825607E-01  1.126758E+01
    5.4887  9.396394E-01  1.157031E+01
    5.5388  9.473150E-01  1.188112E+01
    5.5889  9.767827E-01  1.220742E+01
    5.6391  9.690669E-01  1.253698E+01
    5.6892  9.546993E-01  1.286745E+01
    5.7393  9.916912E-01  1.321680E+01
    5.7894  9.284611E-01  1.354961E+01
    5.8396  9.108051E-01  1.388177E+01
    5.8897  8.525477E-01  1.419805E+01
    5.9398  8.420155E-01  1.451576E+01
    5.9899  8.004959E-01  1.482292E+01
    6.0401  7.752507E-01  1.512539E+01
    6.0902  8.006198E-01  1.544297E+01
    6.1403  7.656433E-01  1.575169E+01
    6.1904  7.761697E-01  1.606979E+01
    6.2406  7.865732E-01  1.639740E+01
    6.2907  8.177767E-01  1.674349E+01
    6.3408  7.903632E-01  1.708333E+01
    6.3909  8.263046E-01  1.744427E+01
    6.4411  8.610358E-01  1.782630E+01
    6.4912  8.475004E-01  1.820820E+01
    6.5413  9.088271E-01  1.862409E+01
    6.5914  9.435372E-01  1.906250E+01
    6.6416  9.525344E-01  1.951185E+01
    6.6917  9.834527E-01  1.998281E+01
    6.7418  1.032904E+00  2.048490E+01
    6.7919  1.045163E+00  2.100052E+01
    6.8421  1.100907E+00  2.155169E+01
    6.8922  1.133907E+00  2.212773E+01
    6.9423  1.128202E+00  2.270924E+01
    6.9924  1.160891E+00  2.331628E+01
    7.0426  1.135097E+00  2.391836E+01
    7.0927  1.183730E+00  2.455521E+01
    7.1428  1.193424E+00  2.520638E+01
    7.1929  1.137550E+00  2.583581E+01
    7.2431  1.121164E+00  2.646484E+01
    7.2932  1.103288E+00  2.709245E+01
    7.3433  1.085116E+00  2.771823E+01
    7.3934  1.074908E+00  2.834661E+01
    7.4436  1.074763E+00  2.898346E+01
    7.4937  1.101411E+00  2.964492E+01
    7.5438  1.069921E+00  3.029609E+01
    7.5939  1.043176E+00  3.093945E+01
    7.6441  1.021830E+00  3.157799E+01
    7.6942  1.026041E+00  3.222760E+01
    7.7443  1.019095E+00  3.288125E+01
    7.7944  9.809795E-01  3.351862E+01
    7.8446  9.524572E-01  3.414544E+01
    7.8947  9.657960E-01  3.478919E+01
    7.9448  9.721652E-01  3.544544E+01
    7.9949  9.459179E-01  3.609206E+01
    8.0451  9.146038E-01  3.672513E+01
    8.0952  9.475306E-01  3.738919E+01
    8.1453  9.226919E-01  3.804388E+01
    8.1954  9.208658E-01  3.870534E+01
    8.2456  9.245673E-01  3.937760E+01
    8.2957  9.274045E-01  4.006016E+01
    8.3458  9.336032E-01  4.075560E+01
    8.3959  9.119532E-01  4.144310E+01
    8.4461  9.255674E-01  4.214922E+01
    8.4962  9.148471E-01  4.285547E+01
    8.5463  9.296515E-01  4.358164E+01
    8.5964  9.628314E-01  4.434258E+01
    8.6466  9.598431E-01  4.511003E+01
    8.6967  9.526740E-01  4.588060E+01
    8.7468  9.933476E-01  4.669336E+01
    8.7969  9.905555E-01  4.751315E+01
    8.8471  9.956960E-01  4.834661E+01
    8.8972  9.792792E-01  4.917565E+01
    8.9473  1.016397E+00  5.004583E+01
    8.9974  1.022249E+00  5.093086E+01
    9.0476  1.040552E+00  5.184180E+01
    9.0977  1.038826E+00  5.276133E+01
    9.1478  1.023545E+00  5.367734E+01
    9.1979  1.018032E+00  5.459844E+01
    9.2481  1.049448E+00  5.555833E+01
    9.2982  1.054500E+00  5.653333E+01
    9.3483  1.044058E+00  5.750911E+01
    9.3984  1.016686E+00  5.846953E+01
    9.4486  1.030612E+00  5.945352E+01
    9.4987  1.031908E+00  6.044922E+01
    9.5488  1.021771E+00  6.144557E+01
    9.5989  1.034913E+00  6.246536E+01
    9.6491  1.021180E+00  6.348216E+01
    9.6992  1.009618E+00  6.449792E+01
    9.7493  1.007717E+00  6.552227E+01
    9.7994  9.877983E-01  6.653672E+01
    9.8496  9.842959E-01  6.755794E+01
    9.8997  9.936096E-01  6.859935E+01
    9.9498  9.962910E-01  6.965417E+01
    9.9999  1.010070E+00  7.073438E+01
   10.0501  1.021838E+00  7.183815E+01
   10.1002  1.000860E+00  7.293008E+01
   10.1503  9.901723E-01  7.402109E+01
   10.2004  9.941555E-01  7.512734E+01
   10.2506  1.002185E+00  7.625352E+01
   10.3007  1.005422E+00  7.739440E+01
   10.3508  1.007185E+00  7.854844E+01
   10.4009  9.987388E-01  7.970391E+01
   10.4511  1.004230E+00  8.087695E+01
   10.5012  1.006038E+00  8.206341E+01
   10.5513  9.706928E-01  8.321914E+01
   10.6014  9.915427E-01  8.441094E+01
   10.6516  9.872762E-01  8.560885E+01
   10.7017  9.747538E-01  8.680273E+01
   10.7518  9.726376E-01  8.800521E+01
   10.8019  9.588318E-01  8.920169E+01
   10.8521  9.572316E-01  9.040729E+01
   10.9022  9.633029E-01  9.163177E+01
   10.9523  9.816061E-01  9.289102E+01
   11.0024  9.712744E-01  9.414844E+01
   11.0526  9.908898E-01  9.544297E+01
   11.1027  9.824568E-01  9.673815E+01
   11.1528  9.941032E-01  9.806055E+01
   11.2029  1.005793E+00  9.941055E+01
   11.2531  9.906995E-01  1.007522E+02
   11.3032  9.951785E-01  1.021120E+02
   11.3533  1.009930E+00  1.035042E+02
   11.4034  1.001820E+00  1.048974E+02
   11.4536  9.937204E-01  1.062915E+02
   11.5037  1.007344E+00  1.077172E+02
   11.5538  1.002453E+00  1.091483E+02
   11.6039  1.018496E+00  1.106150E+02
   11.6541  1.020691E+00  1.120975E+02
   11.7042  1.047607E+00  1.136323E+02
   11.7543  1.048208E+00  1.151811E+02
   11.8044  1.038539E+00  1.167288E+02
   11.8546  1.020591E+00  1.182626E+02
   11.9047  1.036843E+00  1.198341E+02
   11.9548  1.023992E+00  1.213992E+02
   12.0049  1.025512E+00  1.229798E+02

g(r)  :Si4+    O2-     

        r      g(r)         n(r)

    1.1779  0.000000E+00  0.000000E+00
    1.2281  0.000000E+00  0.000000E+00
    1.2782  1.490265E-03  6.510417E-05
    1.3283  7.313615E-02  3.515625E-03
    1.3784  1.031531E+00  5.592448E-02
    1.4286  4.310555E+00  2.911458E-01
    1.4787  7.908508E+00  7.535156E-01
    1.5288  1.013825E+01  1.387109E+00
    1.5789  1.211836E+01  2.194922E+00
    1.6291  1.047033E+01  2.937891E+00
    1.6792  6.754535E+00  3.447135E+00
    1.7293  3.602834E+00  3.735221E+00
    1.7794  1.768650E+00  3.884961E+00
    1.8296  7.346965E-01  3.950716E+00
    1.8797  2.997785E-01  3.979036E+00
    1.9298  1.170326E-01  3.990690E+00
    1.9799  4.596358E-02  3.995508E+00
    2.0301  2.776932E-02  3.998568E+00
    2.0802  5.627070E-03  3.999219E+00
    2.1303  5.365394E-03  3.999870E+00
    2.1804  1.024311E-03  4.000000E+00
    2.2306  0.000000E+00  4.000000E+00
    2.2807  0.000000E+00  4.000000E+00
    2.3308  0.000000E+00  4.000000E+00
    2.3809  0.000000E+00  4.000000E+00
    2.4311  0.000000E+00  4.000000E+00
    2.4812  0.000000E+00  4.000000E+00
    2.5313  0.000000E+00  4.000000E+00
    2.5814  0.000000E+00  4.000000E+00
    2.6316  0.000000E+00  4.000000E+00
    2.6817  0.000000E+00  4.000000E+00
    2.7318  0.000000E+00  4.000000E+00
    2.7819  0.000000E+00  4.000000E+00
    2.8321  0.000000E+00  4.000000E+00
    2.8822  2.931250E-04  4.000065E+00
    2.9323  1.982327E-03  4.000521E+00
    2.9824  9.307527E-03  4.002734E+00
    3.0326  3.574478E-02  4.011523E+00
    3.0827  1.045442E-01  4.038086E+00
    3.1328  2.267652E-01  4.097591E+00
    3.1829  3.958555E-01  4.204818E+00
    3.2331  6.145344E-01  4.376563E+00
    3.2832  7.797929E-01  4.601302E+00
    3.3333  9.999966E-01  4.898372E+00
    3.3834  1.188826E+00  5.262240E+00
    3.4336  1.376816E+00  5.696224E+00
    3.4837  1.520467E+00  6.189583E+00
    3.5338  1.683160E+00  6.751563E+00
    3.5839  1.730438E+00  7.345833E+00
    3.6341  1.779463E+00  7.974154E+00
    3.6842  1.746442E+00  8.607943E+00
    3.7343  1.700571E+00  9.241992E+00
    3.7844  1.642900E+00  9.871094E+00
    3.8346  1.574396E+00  1.049004E+01
    3.8847  1.512891E+00  1.110046E+01
    3.9348  1.506047E+00  1.172389E+01
    3.9849  1.486032E+00  1.235482E+01
    4.0351  1.584689E+00  1.304466E+01
    4.0852  1.612574E+00  1.376419E+01
    4.1353  1.659154E+00  1.452279E+01
    4.1854  1.669971E+00  1.530495E+01
    4.2356  1.586295E+00  1.606582E+01
    4.2857  1.350279E+00  1.672891E+01
    4.3358  1.192691E+00  1.732839E+01
    4.3859  9.727978E-01  1.782871E+01
    4.4361  8.443983E-01  1.827298E+01
    4.4862  7.624780E-01  1.868327E+01
    4.5363  6.996902E-01  1.906823E+01
    4.5864  6.812390E-01  1.945137E+01
    4.6366  6.838061E-01  1.984440E+01
    4.6867  6.638255E-01  2.023424E+01
    4.7368  6.794782E-01  2.064186E+01
    4.7869  6.945457E-01  2.106738E+01
    4.8371  6.899046E-01  2.149896E+01
    4.8872  7.101825E-01  2.195247E+01
    4.9373  7.049259E-01  2.241191E+01
    4.9874  7.366415E-01  2.290182E+01
    5.0376  7.281961E-01  2.339590E+01
    5.0877  7.525821E-01  2.391673E+01
    5.1378  7.709012E-01  2.446081E+01
    5.1879  8.028508E-01  2.503854E+01
    5.2381  8.185323E-01  2.563900E+01
    5.2882  8.535920E-01  2.627721E+01
    5.3383  9.015519E-01  2.696413E+01
    5.3884  9.423043E-01  2.769564E+01
    5.4386  9.732579E-01  2.846530E+01
    5.4887  9.784374E-01  2.925339E+01
    5.5388  1.022799E+00  3.009232E+01
    5.5889  1.039225E+00  3.096022E+01
    5.6391  1.037219E+00  3.184206E+01
    5.6892  1.047310E+00  3.274837E+01
    5.7393  1.036193E+00  3.366094E+01
    5.7894  1.041576E+00  3.459434E+01
    5.8396  1.035626E+00  3.553854E+01
    5.8897  1.056401E+00  3.651829E+01
    5.9398  1.063838E+00  3.752181E+01
    5.9899  1.071558E+00  3.854974E+01
    6.0401  1.065661E+00  3.958919E+01
    6.0902  1.085350E+00  4.066549E+01
    6.1403  1.102191E+00  4.177656E+01
    6.1904  1.109259E+00  4.291309E+01
    6.2406  1.123712E+00  4.408314E+01
    6.2907  1.122612E+00  4.527090E+01
    6.3408  1.121347E+00  4.647630E+01
    6.3909  1.116346E+00  4.769538E+01
    6.4411  1.100741E+00  4.891634E+01
    6.4912  1.073635E+00  5.012585E+01
    6.5413  1.070732E+00  5.135078E+01
    6.5914  1.045878E+00  5.256569E+01
    6.6416  1.025900E+00  5.377559E+01
    6.6917  1.000147E+00  5.497298E+01
    6.7418  9.716155E-01  5.615371E+01
    6.7919  9.529461E-01  5.732904E+01
    6.8421  9.224418E-01  5.848359E+01
    6.8922  9.132255E-01  5.964342E+01
    6.9423  8.939724E-01  6.079538E+01
    6.9924  8.787115E-01  6.194408E+01
    7.0426  8.842659E-01  6.311667E+01
    7.0927  8.800888E-01  6.430039E+01
    7.1428  8.813824E-01  6.550267E+01
    7.1929  8.972387E-01  6.674382E+01
    7.2431  9.012014E-01  6.800788E+01
    7.2932  9.232826E-01  6.932090E+01
    7.3433  9.225974E-01  7.065104E+01
    7.3934  9.479055E-01  7.203639E+01
    7.4436  9.560577E-01  7.345267E+01
    7.4937  9.700218E-01  7.490905E+01
    7.5438  9.751451E-01  7.639277E+01
    7.5939  9.867629E-01  7.791419E+01
    7.6441  9.980764E-01  7.947344E+01
    7.6942  1.004241E+00  8.106296E+01
    7.7443  9.989975E-01  8.266484E+01
    7.7944  1.006391E+00  8.429954E+01
    7.8446  1.023130E+00  8.598288E+01
    7.8947  1.021079E+00  8.768438E+01
    7.9448  1.023050E+00  8.941087E+01
    7.9949  1.024814E+00  9.116224E+01
    8.0451  1.045831E+00  9.297201E+01
    8.0952  1.047226E+00  9.480684E+01
    8.1453  1.052838E+00  9.667441E+01
    8.1954  1.046053E+00  9.855286E+01
    8.2456  1.053215E+00  1.004674E+02
    8.2957  1.063348E+00  1.024239E+02
    8.3458  1.053690E+00  1.043861E+02
    8.3959  1.052926E+00  1.063706E+02
    8.4461  1.065691E+00  1.084031E+02
    8.4962  1.044316E+00  1.104186E+02
    8.5463  1.039403E+00  1.124484E+02
    8.5964  1.038224E+00  1.144997E+02
    8.6466  1.026189E+00  1.165509E+02
    8.6967  1.022410E+00  1.186184E+02
    8.7468  1.020720E+00  1.207062E+02
    8.7969  1.006572E+00  1.227889E+02
    8.8471  1.001731E+00  1.248852E+02
    8.8972  9.990585E-01  1.269996E+02
    8.9473  9.865272E-01  1.291111E+02
    8.9974  9.950874E-01  1.312649E+02
    9.0476  9.879592E-01  1.334271E+02
    9.0977  9.879293E-01  1.356133E+02
    9.1478  9.775688E-01  1.378005E+02
    9.1979  9.653314E-01  1.399840E+02
    9.2481  9.639778E-01  1.421883E+02
    9.2982  9.529084E-01  1.443910E+02
    9.3483  9.406550E-01  1.465889E+02
    9.3984  9.464167E-01  1.488240E+02
    9.4486  9.515944E-01  1.510953E+02
    9.4987  9.533717E-01  1.533951E+02
    9.5488  9.510267E-01  1.557135E+02
    9.5989  9.525107E-01  1.580600E+02
    9.6491  9.664141E-01  1.604657E+02
    9.6992  9.705581E-01  1.629068E+02
    9.7493  9.712868E-01  1.653751E+02
    9.7994  9.856682E-01  1.679058E+02
    9.8496  9.832668E-01  1.704562E+02
    9.8997  9.961440E-01  1.730663E+02
    9.9498  9.978160E-01  1.757074E+02
    9.9999  9.999646E-01  1.783809E+02
   10.0501  1.003250E+00  1.810902E+02
   10.1002  1.009119E+00  1.838425E+02
   10.1503  1.014469E+00  1.866370E+02
   10.2004  1.013603E+00  1.894567E+02
   10.2506  1.022486E+00  1.923292E+02
   10.3007  1.027453E+00  1.952439E+02
   10.3508  1.013958E+00  1.981484E+02
   10.4009  1.025120E+00  2.011133E+02
   10.4511  1.030069E+00  2.041214E+02
   10.5012  1.016593E+00  2.071187E+02
   10.5513  1.029092E+00  2.101818E+02
   10.6014  1.025623E+00  2.132637E+02
   10.6516  1.025844E+00  2.163755E+02
   10.7017  1.021998E+00  2.195049E+02
   10.7518  1.027173E+00  2.226796E+02
   10.8019  1.020563E+00  2.258634E+02
   10.8521  1.009689E+00  2.290426E+02
   10.9022  1.007494E+00  2.322442E+02
   10.9523  1.017253E+00  2.355066E+02
   11.0024  1.013819E+00  2.387879E+02
   11.0526  1.008013E+00  2.420801E+02
   11.1027  1.011021E+00  2.454122E+02
   11.1528  1.002012E+00  2.487445E+02
   11.2029  1.003814E+00  2.521129E+02
   11.2531  1.000545E+00  2.555004E+02
   11.3032  9.951976E-01  2.588999E+02
   11.3533  9.964985E-01  2.623340E+02
   11.4034  9.908845E-01  2.657791E+02
   11.4536  9.923468E-01  2.692596E+02
   11.5037  9.888148E-01  2.727582E+02
   11.5538  9.841756E-01  2.762708E+02
   11.6039  9.856376E-01  2.798191E+02
   11.6541  9.738783E-01  2.833555E+02
   11.7042  9.880586E-01  2.869743E+02
   11.7543  9.805661E-01  2.905965E+02
   11.8044  9.799278E-01  2.942473E+02
   11.8546  9.830772E-01  2.979410E+02
   11.9047  9.851253E-01  3.016738E+02
   11.9548  9.866445E-01  3.054438E+02
   12.0049  9.915677E-01  3.092645E+02

g(r)  :O2-     O2-     

        r      g(r)         n(r)

    2.1804  0.000000E+00  0.000000E+00
    2.2306  0.000000E+00  0.000000E+00
    2.2807  7.489955E-04  1.041667E-04
    2.3308  2.581662E-02  3.854167E-03
    2.3809  3.233522E-01  5.286458E-02
    2.4311  1.394219E+00  2.731771E-01
    2.4812  3.440754E+00  8.395313E-01
    2.5313  5.180994E+00  1.727135E+00
    2.5814  5.395386E+00  2.688438E+00
    2.6316  4.524023E+00  3.526094E+00
    2.6817  3.110189E+00  4.124115E+00
    2.7318  1.930029E+00  4.509219E+00
    2.7819  1.184272E+00  4.754271E+00
    2.8321  8.192145E-01  4.929948E+00
    2.8822  6.195490E-01  5.067552E+00
    2.9323  5.387398E-01  5.191406E+00
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 time elapsed since job start =          25.735 seconds

