# Zero point energy: 0.00772 Ry/cell, 10.13982 kJ/(N mol), 2.42243 kcal/(N mol) # Temperature T in K, Debye temperature= 541.785 K, # # Energy and free energy in Ry/cell, # Entropy in Ry/cell/K, # Heat capacity Cv in Ry/cell/K. # Multiply by 13.6058 to have energies in eV/cell etc.. # Multiply by 13.6058 x 23060.35 = 313 754.5 to have energies in cal/(N mol). # Multiply by 13.6058 x 96526.0 = 1 313 313 to have energies in J/(N mol). # N is the number of formula units per cell. # For instance in silicon N=2. Divide by N to have energies in cal/mol etc. # T energy free energy entropy Cv 0.50000000E+01 0.772079606926E-02 0.772079218979E-02 0.775893641813E-09 0.232768113133E-08 0.10000000E+02 0.772083971328E-02 0.772077764179E-02 0.620714964922E-08 0.186214490506E-07 0.15000000E+02 0.772102883738E-02 0.772071460042E-02 0.209491301590E-07 0.628473905449E-07 0.20000000E+02 0.772153801762E-02 0.772054487367E-02 0.496571972275E-07 0.148971586290E-06 0.25000000E+02 0.772261165929E-02 0.772018699275E-02 0.969866613137E-07 0.290958990940E-06 0.30000000E+02 0.772456394535E-02 0.771953621474E-02 0.167591020352E-06 0.502742086532E-06 0.35000000E+02 0.772777819628E-02 0.771846456225E-02 0.266103829613E-06 0.797957622023E-06 0.40000000E+02 0.773270341411E-02 0.771682108182E-02 0.397058307267E-06 0.118901048493E-05 0.45000000E+02 0.773984403371E-02 0.771443276972E-02 0.564694755302E-06 0.168533797347E-05 0.50000000E+02 0.774974024561E-02 0.771110672883E-02 0.772670335697E-06 0.229153295246E-05 0.55000000E+02 0.776294054156E-02 0.770663385200E-02 0.102375799187E-05 0.300623494376E-05 0.60000000E+02 0.777997165032E-02 0.770079383839E-02 0.131963019879E-05 0.382220813334E-05 0.65000000E+02 0.780131153004E-02 0.769336096764E-02 0.166077788313E-05 0.472741881760E-05 0.70000000E+02 0.782736926183E-02 0.768410994111E-02 0.204656172462E-05 0.570663316485E-05 0.75000000E+02 0.785847324593E-02 0.767282120491E-02 0.247536054688E-05 0.674307553536E-05 0.80000000E+02 0.789486718100E-02 0.765928537814E-02 0.294477253575E-05 0.781984876737E-05 0.85000000E+02 0.793671225036E-02 0.764330662128E-02 0.345183093030E-05 0.892098690011E-05 0.90000000E+02 0.798409361563E-02 0.762470494473E-02 0.399320745444E-05 0.100321307135E-04 0.95000000E+02 0.803702945221E-02 0.760331756155E-02 0.456538832281E-05 0.111408809854E-04 0.10000000E+03 0.809548110705E-02 0.757899944100E-02 0.516481666047E-05 0.122369076332E-04 0.10500000E+03 0.815936335462E-02 0.755162323418E-02 0.578800114702E-05 0.133118918275E-04 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