EO-LiPF6 MDbox  4a2b4c unitcells SG P 21added MH-sadded MH-sadded MH-sadded MH- 
 ENERGY UNITS=kcal/mol 
       100  1.000000E-01        52
 -1.534953E+04  3.356239E+02 -2.263051E+04 -9.728563E+03 -2.443486E+04
  1.944328E+03  3.817030E+03  5.771564E+03  0.000000E+00 -1.132169E+04
  0.000000E+00 -1.597364E+03 -4.327088E+04  2.443415E+04  1.723937E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.439020E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.000938E+01  1.092265E+02  8.937367E+01
  0.000000E+00  6.105458E+00  1.757598E-01  5.549127E-01  2.505310E-01
  6.052439E-01  4.216221E-02  1.060457E-01  1.039313E-01  3.694047E+00
  1.224548E+00  2.742191E-01  1.224548E+00  7.905349E+00 -3.367665E-01
  2.742191E-01 -3.367665E-01  6.716978E+00  4.691666E+01  1.563366E-01
 -1.346020E-01  2.599769E-01  3.418131E+01  7.450808E-02 -1.173143E+01
  9.339506E-03  3.395064E+01
       200  2.000000E-01        52
 -1.534488E+04  2.805987E+02 -2.401387E+04 -1.033662E+04 -2.353657E+04
  1.663682E+03  3.262440E+03  4.933198E+03  0.000000E+00 -2.048883E+04
  0.000000E+00  1.645364E+04 -2.887840E+04  2.353459E+04  2.179745E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.611360E+04  0.000000E+00
  0.000000E+00  0.000000E+00  8.997126E+01  1.088195E+02  8.961742E+01
  0.000000E+00 -2.298150E+00  4.141623E-01  1.047590E+00  4.129880E-01
  1.073535E+00  1.321910E-01  3.145446E-01  2.328225E-01 -6.415371E-01
  4.247336E-01  1.793533E+00  4.247336E-01 -4.343234E+00 -6.184398E-01
  1.793533E+00 -6.184398E-01 -1.909681E+00  4.626519E+01  6.266200E-02
 -2.717676E-01  1.857375E-01  3.482529E+01  6.125569E-02 -1.166454E+01
  1.928864E-02  3.489607E+01
       300  3.000000E-01        52
 -1.536865E+04  2.392533E+02 -2.499795E+04 -1.007419E+04 -2.372837E+04
  1.408697E+03  2.864956E+03  4.530956E+03  0.000000E+00 -2.097902E+04
  0.000000E+00  1.098937E+04 -3.253319E+04  2.372637E+04  1.979619E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.663423E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.015877E+01  1.083539E+02  8.966196E+01
  0.000000E+00 -7.146959E-01  5.547809E-01  1.347871E+00  5.196324E-01
  1.439386E+00  2.211729E-01  5.322391E-01  2.885156E-01  2.833027E+00
  7.185474E-01 -5.825014E-01  7.185474E-01 -1.519147E+00  1.104711E+00
 -5.825014E-01  1.104711E+00 -3.457968E+00  4.584256E+01  4.622155E-02
 -2.312189E-01  1.713029E-01  3.502271E+01 -3.953711E-03 -1.152457E+01
 -4.262689E-02  3.533277E+01
       400  4.000000E-01        52
 -1.539306E+04  2.404840E+02 -2.516433E+04 -1.016272E+04 -2.388130E+04
  1.387775E+03  2.899084E+03  4.592831E+03  0.000000E+00 -2.030998E+04
  0.000000E+00  8.601650E+03 -3.449895E+04  2.387943E+04  1.922117E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.543922E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.012950E+01  1.084649E+02  8.964717E+01
  0.000000E+00  2.738442E-01  6.390382E-01  1.454806E+00  5.854019E-01
  1.656756E+00  3.223442E-01  7.462359E-01  2.952707E-01  2.141670E+00
  9.465036E-01  9.347171E-01  9.465036E-01  4.057816E-01 -6.911907E-01
  9.347171E-01 -6.911907E-01 -1.725919E+00  4.564285E+01  5.109196E-02
 -2.598717E-01  1.747480E-01  3.467256E+01  6.865883E-03 -1.149775E+01
 -3.247883E-02  3.509713E+01
       500  5.000000E-01        52
 -1.539508E+04  2.890698E+02 -2.459286E+04 -9.956015E+03 -2.385612E+04
  1.565614E+03  3.204745E+03  4.448918E+03  0.000000E+00 -1.692716E+04
  0.000000E+00  4.847666E+03 -3.735156E+04  2.385364E+04  1.834558E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.505468E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.017853E+01  1.087355E+02  8.949014E+01
  0.000000E+00  2.611413E+00  7.246627E-01  1.608219E+00  6.757693E-01
  1.909427E+00  4.297505E-01  9.436691E-01  3.565190E-01  1.817411E+00
  3.669619E-01  7.861360E-01  3.669619E-01  2.109339E+00  6.630298E-02
  7.861360E-01  6.630298E-02  3.907489E+00  4.596010E+01  1.127139E-01
 -2.515495E-01  2.226912E-01  3.453805E+01  7.573723E-03 -1.157338E+01
 -4.711573E-02  3.474679E+01
       600  6.000000E-01        52
 -1.535958E+04  3.321523E+02 -2.352379E+04 -9.875565E+03 -2.351594E+04
  1.857174E+03  3.591199E+03  4.419343E+03  0.000000E+00 -1.845119E+04
  0.000000E+00  1.677688E+04 -3.223872E+04  2.351244E+04  2.550316E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.709073E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.045542E+01  1.089237E+02  8.924943E+01
  0.000000E+00 -1.592989E+00  8.840731E-01  1.907480E+00  7.565270E-01
  2.314274E+00  5.227579E-01  1.099943E+00  4.077171E-01 -3.267480E+00
  3.031107E-01 -5.571186E-01  3.031107E-01  5.890195E-02  4.090019E-01
 -5.571186E-01  4.090019E-01 -1.570390E+00  4.656400E+01  2.125411E-01
 -3.028241E-01  2.988827E-01  3.505770E+01 -5.682858E-02 -1.176213E+01
 -1.367894E-01  3.505091E+01
       700  7.000000E-01        52
 -1.534262E+04  3.332856E+02 -2.316259E+04 -9.627176E+03 -2.331811E+04
  1.893790E+03  3.660846E+03  4.228064E+03  0.000000E+00 -1.787799E+04
  0.000000E+00  1.625006E+04 -3.237393E+04  2.331445E+04  2.530954E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.816948E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.059193E+01  1.091296E+02  8.891812E+01
  0.000000E+00 -1.339291E+00  1.077513E+00  2.196945E+00  9.165819E-01
  2.691188E+00  6.086863E-01  1.300738E+00  5.340102E-01 -4.709449E-01
 -6.975582E-01 -1.512198E+00 -6.975582E-01 -2.646528E+00 -3.849202E-01
 -1.512198E+00 -3.849202E-01 -9.004002E-01  4.661550E+01  3.499068E-01
 -4.611580E-01  4.015839E-01  3.535529E+01 -6.850637E-02 -1.189212E+01
 -1.822799E-01  3.541560E+01
       800  8.000000E-01        52
 -1.535828E+04  3.060420E+02 -2.396860E+04 -9.687707E+03 -2.344732E+04
  1.695914E+03  3.326688E+03  4.143819E+03  0.000000E+00 -1.764215E+04
  0.000000E+00  1.050023E+04 -3.415646E+04  2.344393E+04  2.121276E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.736568E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.061011E+01  1.093005E+02  8.867493E+01
  0.000000E+00  5.146143E-01  1.213399E+00  2.450364E+00  9.892174E-01
  2.996584E+00  6.900488E-01  1.491101E+00  5.854848E-01  3.707030E-01
  2.298362E+00 -5.338447E-01  2.298362E+00 -9.063600E-02 -1.055579E-01
 -5.338447E-01 -1.055579E-01  1.263776E+00  4.629958E+01  4.446022E-01
 -6.026462E-01  4.734543E-01  3.504874E+01 -5.063558E-02 -1.191834E+01
 -1.865988E-01  3.551089E+01
       900  9.000000E-01        52
 -1.537994E+04  2.700589E+02 -2.481160E+04 -9.819500E+03 -2.364786E+04
  1.513566E+03  3.052120E+03  4.090068E+03  0.000000E+00 -1.933120E+04
  0.000000E+00  9.572294E+03 -3.465844E+04  2.364256E+04  2.058817E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.670977E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.068543E+01  1.093561E+02  8.831619E+01
  0.000000E+00  3.357743E-01  1.253239E+00  2.526870E+00  1.015005E+00
  3.078957E+00  7.259999E-01  1.584460E+00  5.848308E-01  9.637480E-01
 -7.867910E-01 -8.634800E-01 -7.867910E-01  1.449278E+00  4.863386E-01
 -8.634800E-01  4.863386E-01 -1.405703E+00  4.614586E+01  5.848533E-01
 -6.488599E-01  5.809377E-01  3.477930E+01 -3.873553E-02 -1.191463E+01
 -2.095745E-01  3.551000E+01
      1000  1.000000E+00        52
 -1.539639E+04  2.595888E+02 -2.524361E+04 -1.008868E+04 -2.368885E+04
  1.474338E+03  2.956720E+03  4.102863E+03  0.000000E+00 -2.019279E+04
  0.000000E+00  9.852520E+03 -3.292821E+04  2.368512E+04  1.909561E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.628203E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.057177E+01  1.095256E+02  8.836193E+01
  0.000000E+00  6.069962E-02  1.263939E+00  2.519487E+00  1.025777E+00
  3.355550E+00  6.932467E-01  1.601821E+00  5.904470E-01 -1.166147E-01
  6.303448E-01 -2.278869E-01  6.303448E-01 -4.667665E-01 -2.754243E-01
 -2.278869E-01 -2.754243E-01  7.654800E-01  4.616708E+01  5.642353E-01
 -6.819013E-01  5.675897E-01  3.467121E+01 -6.105134E-03 -1.194835E+01
 -1.705516E-01  3.534508E+01
      1100  1.100000E+00        52
 -1.540407E+04  2.723849E+02 -2.495862E+04 -9.851132E+03 -2.375928E+04
  1.512227E+03  3.086981E+03  4.052583E+03  0.000000E+00 -2.013634E+04
  0.000000E+00  1.177071E+04 -3.603872E+04  2.375682E+04  2.405261E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.607150E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.062102E+01  1.095484E+02  8.867825E+01
  0.000000E+00 -5.200009E-01  1.262630E+00  2.561604E+00  1.050013E+00
  3.337908E+00  6.524991E-01  1.622933E+00  6.676974E-01  3.071580E-01
  2.611127E-01  1.534389E-01  2.611127E-01 -1.523208E+00  2.159991E-01
  1.534389E-01  2.159991E-01 -3.439531E-01  4.618972E+01  4.369621E-01
 -6.495310E-01  4.714455E-01  3.468947E+01 -5.351459E-02 -1.193142E+01
 -1.861391E-01  3.516683E+01
      1200  1.200000E+00        52
 -1.538913E+04  2.994698E+02 -2.421387E+04 -9.765079E+03 -2.358633E+04
  1.760483E+03  3.324858E+03  4.052194E+03  0.000000E+00 -1.834237E+04
  0.000000E+00  1.123202E+04 -3.419666E+04  2.358309E+04  2.184559E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.682466E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.061935E+01  1.095445E+02  8.916220E+01
  0.000000E+00  1.233156E-01  1.249616E+00  2.574817E+00  1.016810E+00
  3.253955E+00  6.314313E-01  1.681240E+00  6.339871E-01  4.257632E-01
  1.171149E+00  1.671297E-01  1.171149E+00  9.499725E-02  2.535559E-01
  1.671297E-01  2.535559E-01 -1.508135E-01  4.648148E+01  2.438559E-01
 -5.980129E-01  3.263860E-01  3.494488E+01 -1.022897E-01 -1.196710E+01
 -1.866626E-01  3.514034E+01
      1300  1.300000E+00        52
 -1.537302E+04  3.304585E+02 -2.390863E+04 -9.663989E+03 -2.353219E+04
  1.777591E+03  3.455952E+03  4.054011E+03  0.000000E+00 -1.806379E+04
  0.000000E+00  1.429702E+04 -3.351821E+04  2.352717E+04  2.428806E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.782116E+04  0.000000E+00
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  0.000000E+00 -6.183962E-01  1.242286E+00  2.529824E+00  1.039728E+00
  3.447098E+00  6.386117E-01  1.799509E+00  7.033605E-01 -1.005088E+00
  1.004970E-01 -3.207157E-01  1.004970E-01 -1.906143E+00  1.110722E-01
 -3.207157E-01  1.110722E-01  1.056042E+00  4.669540E+01  2.172457E-01
 -5.021976E-01  3.059779E-01  3.524325E+01 -1.166621E-01 -1.194813E+01
 -1.954583E-01  3.526510E+01
      1400  1.400000E+00        52
 -1.537475E+04  3.111138E+02 -2.392698E+04 -9.648637E+03 -2.345458E+04
  1.780969E+03  3.432831E+03  3.962437E+03  0.000000E+00 -1.766476E+04
  0.000000E+00  1.118148E+04 -3.356804E+04  2.345078E+04  2.129874E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.767136E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.048376E+01  1.090392E+02  8.946220E+01
  0.000000E+00  3.193429E-01  1.296529E+00  2.614250E+00  1.050232E+00
  3.808585E+00  6.686991E-01  1.945636E+00  7.162378E-01  2.157743E-01
  7.369712E-02 -1.036548E+00  7.369712E-02 -3.158757E-01 -3.403688E-02
 -1.036548E+00 -3.403688E-02  1.058130E+00  4.660680E+01  1.240333E-01
 -4.030207E-01  2.354957E-01  3.513072E+01 -8.987880E-02 -1.184970E+01
 -1.447932E-01  3.532618E+01
      1500  1.500000E+00        52
 -1.539248E+04  2.833646E+02 -2.449510E+04 -9.703353E+03 -2.359294E+04
  1.634200E+03  3.227323E+03  3.939664E+03  0.000000E+00 -1.813063E+04
  0.000000E+00  8.201760E+03 -3.532988E+04  2.359062E+04  1.994102E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.687014E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.020975E+01  1.089418E+02  8.942582E+01
  0.000000E+00  1.091690E+00  1.316321E+00  2.669391E+00  1.067584E+00
  4.016619E+00  6.743150E-01  2.029008E+00  6.386017E-01 -8.872966E-03
  4.541777E-01 -6.721362E-01  4.541777E-01  1.964843E+00  2.321001E-01
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 -3.774190E-01  2.458993E-01  3.478339E+01  2.127028E-03 -1.179207E+01
 -5.501773E-02  3.529161E+01
      1600  1.600000E+00        52
 -1.540990E+04  2.717946E+02 -2.509215E+04 -9.933826E+03 -2.367460E+04
  1.537055E+03  3.041918E+03  3.937296E+03  0.000000E+00 -1.961128E+04
  0.000000E+00  9.738076E+03 -3.443690E+04  2.367192E+04  2.050306E+04
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  0.000000E+00  2.973315E-01  1.329133E+00  2.690711E+00  1.063883E+00
  3.990562E+00  6.337883E-01  2.058362E+00  6.779872E-01  6.391918E-01
  2.737675E-01  4.090733E-01  2.737675E-01 -8.930123E-01 -5.036040E-01
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 -1.023006E-01  3.521667E+01
      1700  1.700000E+00        52
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  1.511144E+03  3.015609E+03  3.886964E+03  0.000000E+00 -1.929932E+04
  0.000000E+00  8.556935E+03 -3.475153E+04  2.366961E+04  1.963886E+04
  0.000000E+00  0.000000E+00  0.000000E+00  5.635313E+04  0.000000E+00
  0.000000E+00  0.000000E+00  9.055660E+01  1.087534E+02  8.900392E+01
  0.000000E+00  7.747350E-01  1.351738E+00  2.737504E+00  1.095815E+00
  3.984368E+00  6.186779E-01  2.123986E+00  6.601143E-01  3.873476E-01
  5.405340E-01 -8.058158E-01  5.405340E-01  7.368446E-01  8.938723E-01
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 -2.751141E-01  3.726965E-01  3.458713E+01 -6.556654E-02 -1.170735E+01
 -1.672647E-01  3.516749E+01
      1800  1.800000E+00        52
 -1.541685E+04  2.925938E+02 -2.490290E+04 -9.856007E+03 -2.371318E+04
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