File: potph.dat

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file content (20 lines) | stat: -rw-r--r-- 924 bytes parent folder | download | duplicates (4)
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 As-O Single Scatering
 -----------------------------------------------------------------------
    1  1.891812E-01   1   1   0 ihole, gamach, iprint, iafolp, intclc
    0  0.000000E+00  0.000000E+00  0.000000E+00 ixc, vr0, vi0, rs0
    0  100  0.000000E+00  1.058354E+01 ixanes, nemax, xkmin, xkmax (inv bohr)
    0    0    0    0 methat, methfs, jumprm, mbconv
    1  nfr
    0   33  0.000 ifr, iz, ion
    1    8  0.000 ifr, iz, ion
    5  nat.   iat, iph, x, y, z
    1    0    0.000000    0.000000    0.000000
    2    1    2.182068    2.182068    2.182068
    3    1   -2.182068   -2.182068    2.182068
    4    1   -2.182068    2.182068   -2.182068
    5    1    2.182068   -2.182068   -2.182068
    1  nph
    0    1    0    1.000000    1.000000    0 iph, iat, ifr, xnat, folp, novr
 'As    '  potlbl
    1    2    1    4.000000    1.000000    0 iph, iat, ifr, xnat, folp, novr
 'O     '  potlbl