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Ville's parameters
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Added Ville's parameters
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pekkosk committed Dec 14, 2015
1 parent 581d2ea commit b3021cd
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15,028 changes: 15,028 additions & 0 deletions param/EurPhysJD_67_38_2013/Au.elm

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225 changes: 225 additions & 0 deletions param/EurPhysJD_67_38_2013/Au_Au.par

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218 changes: 218 additions & 0 deletions param/EurPhysJD_67_38_2013/Au_C.par

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330 changes: 330 additions & 0 deletions param/EurPhysJD_67_38_2013/Au_H.par

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330 changes: 330 additions & 0 deletions param/EurPhysJD_67_38_2013/Au_S.par

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4,024 changes: 4,024 additions & 0 deletions param/EurPhysJD_67_38_2013/C.elm

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175 changes: 175 additions & 0 deletions param/EurPhysJD_67_38_2013/C_C.par
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slako_comment=
C xc=PW92 charge=0.0 conf:frauenheim r0=2.657
Wed Nov 25 11:02:54 2009


C_C_table=
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3.020408e-01 0. 0. 0. 0. 0. -1.250755e+00 -1.486610e+00 0. 3.733487e-01 -1.507501e+00 0. 0. 0. 0. 0. 9.037042e-01 9.670380e-01 0. 8.514745e-02 9.487782e-01
5.040816e-01 0. 0. 0. 0. 0. -8.180247e-01 -1.305748e+00 0. 2.473767e-01 -9.902946e-01 0. 0. 0. 0. 0. 7.525980e-01 9.129279e-01 0. 1.608864e-01 8.901864e-01
7.061224e-01 0. 0. 0. 0. 0. -4.172234e-01 -1.106968e+00 0. 2.509655e-02 -7.764242e-01 0. 0. 0. 0. 0. 5.639658e-01 8.404791e-01 0. 2.447840e-01 8.330687e-01
9.081633e-01 0. 0. 0. 0. 0. -1.035654e-01 -9.168310e-01 0. -1.826071e-01 -7.062417e-01 0. 0. 0. 0. 0. 3.643336e-01 7.566742e-01 0. 3.250718e-01 7.795605e-01
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3.938776e+00 0. 0. 0. 0. 0. 1.084482e-01 -2.471605e-02 0. -9.511350e-02 -7.586509e-02 0. 0. 0. 0. 0. -1.325649e-01 2.587839e-02 0. 9.537094e-02 6.513668e-02
4.140816e+00 0. 0. 0. 0. 0. 8.981748e-02 -1.868511e-02 0. -7.620869e-02 -5.909290e-02 0. 0. 0. 0. 0. -1.062280e-01 1.880805e-02 0. 7.413825e-02 4.935203e-02
4.342857e+00 0. 0. 0. 0. 0. 7.362959e-02 -1.402248e-02 0. -6.045451e-02 -4.559412e-02 0. 0. 0. 0. 0. -8.376942e-02 1.352846e-02 0. 5.684596e-02 3.693615e-02
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repulsion_fitting_comment=
Repulsive potential generated by fitting function 'fit_smoothing_spline'
The systems used to produce this fit:
parameters r_cut = 1.9500, s = 40.0000, k = 3


repulsion_comment=
Wed Nov 25 13:17:42 2009


fitting=


repulsion=
0.18897259582 23.2208006417
0.224285656655 21.9130130213
0.25959871749 20.6643395188
0.294911778325 19.4728982987
0.33022483916 18.3368388211
0.365537899995 17.2543418397
0.40085096083 16.2236194023
0.436164021665 15.2429148503
0.4714770825 14.3105028188
0.506790143336 13.4246892369
0.542103204171 12.5838113272
0.577416265006 11.7862376062
0.612729325841 11.0303678843
0.648042386676 10.3146332654
0.683355447511 9.63749614733
0.718668508346 8.99745022173
0.753981569181 8.39302047391
0.789294630016 7.822763183
0.824607690851 7.28526592187
0.859920751686 6.77914755718
0.895233812521 6.30305824936
0.930546873356 5.85567945261
0.965859934191 5.43572391575
1.00117299503 5.04193568486
1.03648605586 4.67309010065
1.0717991167 4.32799379762
1.10711217753 4.005484704
1.14242523837 3.70443204183
1.1777382992 3.42373632689
1.21305136004 3.16232936875
1.24836442087 2.91917427073
1.28367748171 2.69326542994
1.31899054254 2.48362853724
1.35430360338 2.28932057729
1.38961666421 2.10942982848
1.42492972505 1.94307586299
1.46024278588 1.78940954678
1.49555584672 1.64761303956
1.53086890755 1.51689979481
1.56618196839 1.39651455981
1.60149502922 1.28573337556
1.63680809006 1.18386357699
1.67212115089 1.09024379525
1.70743421173 1.00424395779
1.74274727256 0.925265285919
1.7780603334 0.852740294722
1.81337339423 0.786132793054
1.84868645507 0.724937883537
1.8839995159 0.668681962566
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1.95462563757 0.569249140679
1.98993869841 0.525281501408
2.02525175924 0.484671373912
2.06056482008 0.447101623601
2.09587788091 0.412286408929
2.13119094175 0.379971184448
2.16650400258 0.34993269132
2.20181706342 0.321978985301
2.23713012425 0.295949360056
2.27244318509 0.271714532932
2.30775624592 0.249174068102
2.34306930676 0.2282400313
2.37838236759 0.208824164468
2.41369542843 0.190837239
2.44900848926 0.174189105477
2.4843215501 0.158788644187
2.51963461093 0.144546621374
2.55494767177 0.131379415224
2.5902607326 0.119209948033
2.62557379344 0.10796756944
2.66088685427 0.0975880990168
2.69619991511 0.0880137992261
2.73151297594 0.0791933910452
2.76682603678 0.0710804876796
2.80213909761 0.063631116726
2.83745215845 0.0568029862531
2.87276521928 0.0505555689296
2.90807828012 0.044850076768
2.94339134095 0.0396494675698
2.97870440179 0.0349184433491
3.01401746262 0.0306234507018
3.04933052346 0.0267326808632
3.08464358429 0.0232160697202
3.11995664513 0.0200452976779
3.15526970596 0.0171937896527
3.1905827668 0.0146367150726
3.22589582763 0.0123509878774
3.26120888847 0.0103152665181
3.2965219493 0.00850995395783
3.33183501014 0.00691719767017
3.36714807097 0.0055208896444
3.40246113181 0.00430666636679
3.43777419264 0.00326190888495
3.47308725348 0.00237574259381
3.50840031432 0.00163903792497
3.54371337515 0.00104440821008
3.57902643599 0.000586215977035
3.61433949682 0.000260555701208
3.64965255766 6.52956553828e-05
3.68496561849 0.0

kill_radius= 1.342
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