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/INPUT/aneos.input

https://bitbucket.org/NeilMiller/h5tbuilder
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  1*materials=5
  2*ANEOS 'Water, Ice, Serpentine, Dunite, Iron'
  3************************************************************************
  4aneos1 -1 'test for water' THUG=-1   RHUG=-1  LONG
  5*      nel  neos  rhoref    tref   pref   Bref    Grun.     Tdebye
  6**aneos2  2    4     1.08    0.02009   0   -1.6e5     0.3      -0.045
  7aneos2  2    4     1.11    0.02008   0   -1.8e5     0.58      -0.045
  8*        Tg   3C24     Es         Tmelt      C53     C54   H0   C41
  9*aneos3  1.3   2       5.e10      0.0207       0    0    0    0
 10aneos3  1.3   2       4.7e10      0.0210       0    0    0    0
 11*     rhomin  D1    D2    D3    D4    D5    Hf     -rholiq
 12aneos4   0     0     0     0     0     0    2.05e9  -1.
 13*       Up    Lo   alpha  beta  gamma  C60   C61   C62
 14aneos5   0    0     0.      0.      0.     0.4   0.      0.3
 15*   Ionization model  Reactive chemistry     Molecular Clusters         Pc
 16*       Flag          Eshift     Sshift     Rbond  Ebind  IntDOF  flag  exp
 17ANEOS6   0              0.        0.        5.E-8    3.2     0.     1.   2.4 
 18*ANEOS6   1              0.        0.        5.E-8    3.2     0.     1.   2.4 
 19*ANEOS6   1              0.        0.          0       0     0.      0    0 
 20*       Zi      fi
 21aneos7   1      2./3.
 22aneos8   8      1./3.
 23*************************************************************************
 24aneos1 -2 'test for ice' THUG=-1   RHUG=-1  LONG
 25*      nel  neos  rhoref    tref   pref   Bref    Grun.     Tdebye
 26*wataneos2  2    4     1.11    0.02008   0   -1.8e5     0.58   -0.045
 27aneos2  2    4     1.11    0.02008   0   -1.7e5     0.58      -0.045
 28*          Tg   3C24     Es         Tmelt      C53     C54   H0   C41
 29*wataneos3  1.3   2      4.7e10      0.0210     0       0    0    0
 30aneos3     .9   2       3.34e10      0.0224      0       0    0    0
 31*     rhomin  D1    D2    D3    D4    D5    Hf     -rholiq
 32aneos4   0     0     0     0     0     0    4.85e9  -1.
 33*       Up    Lo   alpha  beta  gamma  C60   C61   C62
 34aneos5   0    0     0.     0.    0.    0.8   0.     0.26
 35*   Ionization model  Reactive chemistry     Molecular Clusters         Pc
 36*       Flag          Eshift     Sshift     Rbond  Ebind  IntDOF  flag  exp
 37ANEOS6   0              0.        0.        0.E-8    3.2     0.     1.   1.8
 38*ANEOS6   1              0.        0.        0.E-8    3.2     0.     1.   1.8
 39*ANEOS6   1              0.        0.          0       0     0.      0    0 
 40*       Zi      fi
 41aneos7   1      2./3.
 42aneos8   8      1./3.
 43**************************************************************************
 44* ANEOS parameters for serpentine (using LONG option, but setting extra 
 45* parameters to zero)
 46aneos1 -3 'Serpentine' THUG=-1   RHUG=-1    LONG
 47aneos2  4    4     2.5       0      0    -5.352e5  0.51    3.892e-2 
 48aneos3  0.73015   2    2.5e11     0.1871      0       0    0    0
 49aneos4   0     3.7778  4.1516  4.25e11  4.3627e12  2.e12   0        0
 50aneos5   0.   0      0      0      0         0.    0.      0
 51aneos6   0     0      0      0      0     0     0     0
 52*       Zi      fi  (composition Mg3Si2O5(OH)4)
 53aneos7  12      3./18.
 54aneos8  14      2./18.
 55aneos8   8      9./18.
 56aneos8   1      4./18.
 57********   END input for ANEOS
 58*
 59*aneos1 -3 'Serpentine' THUG=-1   RHUG=-1  
 60* includes solid-solid transition, and so does not include solid-liquid melt
 61*      nel  neos  rhoref    tref   pref   Bref    Grun.     Tdebye
 62*aneos2  4    4     2.5       0      0    -5.352e5  0.51    3.892e-2 
 63*          Tg   3C24     Es       Tmelt      C53     C54   H0   C41
 64*aneos3  0.73015   2    2.5e11     0.1871      0       0    0    0
 65*      rhomin    D1      D2      D3       D4       D5     Hf     -rholiq
 66*aneos4   0     3.7778  4.1516  4.25e11  4.3627e12  2.e12   0        0
 67*       Up    Lo   alpha   beta  gamma      C60   C61   C62
 68*     alpha,  beta, gamma <1/2; gamma>beta
 69*aneos5   0.   0      0      0      0         0.    0.      0
 70*      Flag  Eshift Sshift  
 71*aneos6   1     0      0      0      0     0     0     0
 72*       Zi      fi  (composition Mg3Si2O5(OH)4)
 73*aneos7  12      3./18.
 74*aneos8  14      2./18.
 75*aneos8   8      9./18.
 76*aneos8   1      4./18.
 77**************************************************************************
 78ANEOS -4  'ANEOS DUNITE WITH MOLECULES'  RHUG=-1  THUG=-1.    LONG
 79* includes solid-solid, and so does not include solid-liquid melt
 80*      nelem  type   rho0  temp0(eV)  press0  B0/-Cbulk  Grun Tdebye(eV)
 81ANEOS2   3      4    3.32     0.       0.     -6.6E5     .82    0.057
 82*
 83*                                   Critical Pt. Adj  Thermal Conduction
 84*         S    3*C24   Esep   Tmelt    C53   C54         H0    C41
 85ANEOS3   0.86   2.   1.3E11   0.19     0.    0.         0.     0.
 86*
 87*                 Solid-solid phase transition data
 88*       rhomin    D1     D2     D3      D4      D5    Hfusion  -rholiq
 89ANEOS4   0.      4.65   4.9   6.6E11  3.5E12  1.3E13     0.       0.
 90*
 91*     Cold comp. limits     Liquid EOS params       Interpolation params
 92*       Up        L0      alpha    beta    gamma     C60     C61    C62
 93ANEOS5  0.        0.       0.      0.       0.        0.     0.      0.
 94*
 95*   Ionization model    Reactive chemistry     Molecular Clusters         Pc
 96*       Flag            Eshift     Sshift     Rbond  Ebind  IntDOF  flag  exp
 97ANEOS6   1                0.        0.       1.5E-8    8.     0.     1.  1.25
 98*
 99*    Elements in material (number must = nelem)
100*        Z   Atomic Fraction
101ANEOS7   8      0.571
102ANEOS8  12      0.286
103ANEOS9  14      0.143
104**************************************************************************
105* new LONG version of IRON 11-2-01
106* ANEOS parameters for Iron (using LONG option, but setting extra parameters
107* to zero)
108*ANEOS 'IRON 2 - GAMMA IRON MELT' TUNIT=EV
109ANEOS1  -5    'IRON-2'              RHUG=-1  THUG=-1     LONG
110ANEOS2      1.    4.    7.85    0.    0.    1.45E12  1.690   -.0400
111ANEOS3     0.0    2.  8.200E10  .15588    0.0     0.0     0.0     0.0
112ANEOS4      0.0    0.0     0.0     0.0     0.0     0.0  2.471E9   0.955
113ANEOS5  0.        0.       0.      0.       0.        0.     0.      0.
114ANEOS6   0              0.        0.            0.     0.     0.     0.   0.
115ANEOS5      26.      1.
116*
117*ANEOS1  -5    'IRON-2'                                       RHUG=-1  THUG=-1
118*          V1     V2     V3     V4     V5     V6      V7      V8
119*ANEOS2      1     4    7.85    0.    0.    1.45E12  1.690   -.0400
120*          V9     V10     V11     V12     V13     V14     V15     V16
121*ANEOS3     0.0    2.  8.200E10  .15588    0.0     0.0     0.0     0.0
122*          V17     V18     V19     V20     V21     V22     V23     V24
123*ANEOS4      0.0    0.0     0.0     0.0     0.0     0.0  2.471E9   0.955
124*          Z(I)     F(I)
125*ANEOS5      26.      1.