# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = Cr2FeH # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 6.171380212e+02 6.171380212e+02 1.08 5.928354886e+02 5.928354886e+02 1.10 5.699461357e+02 5.699461357e+02 1.12 5.485915784e+02 5.485915784e+02 1.14 5.289175933e+02 5.289175933e+02 1.16 5.110366881e+02 5.110366881e+02 1.18 4.950698862e+02 4.950698862e+02 1.20 4.809614736e+02 4.809614736e+02 1.22 4.685378241e+02 4.685378241e+02 1.24 4.577299757e+02 4.577299757e+02 1.26 4.484555645e+02 4.484555645e+02 1.28 4.405899784e+02 4.405899784e+02 1.30 4.340129438e+02 4.340129438e+02 1.32 4.285435249e+02 4.285435249e+02 1.34 4.240117575e+02 4.240117575e+02 1.36 4.202906367e+02 4.202906367e+02 1.38 4.173356587e+02 4.173356587e+02 1.40 4.150639558e+02 4.150639558e+02 1.42 4.132733090e+02 4.132733090e+02 1.44 4.117596615e+02 4.117596615e+02 1.46 4.104042225e+02 4.104042225e+02 1.48 4.091866122e+02 4.091866122e+02 1.50 3.994998023e+02 3.994998023e+02 1.52 3.839301628e+02 3.839301628e+02 1.54 3.715691720e+02 3.715691720e+02 1.56 3.300376984e+02 3.300376984e+02 1.58 2.935028043e+02 2.935028043e+02 1.60 2.599892756e+02 2.599892756e+02 1.62 2.281252992e+02 2.281252992e+02 1.64 1.980402009e+02 1.980402009e+02 1.66 1.696664516e+02 1.696664516e+02 1.68 1.434218015e+02 1.434218015e+02 1.70 1.192536912e+02 1.192536912e+02 1.72 9.772196456e+01 9.772196456e+01 1.74 7.882583409e+01 7.882583409e+01 1.76 6.247909627e+01 6.247909627e+01 1.78 4.890483411e+01 4.890483411e+01 1.80 3.814380226e+01 3.814380226e+01 1.82 2.996835070e+01 2.996835070e+01 1.84 2.354462468e+01 2.354462468e+01 1.86 1.839446361e+01 1.839446361e+01 1.88 1.420997357e+01 1.420997357e+01 1.90 1.065636033e+01 1.065636033e+01 1.92 7.528277856e+00 7.528277856e+00 1.94 4.784390821e+00 4.784390821e+00 1.96 2.489905121e+00 2.489905121e+00 1.98 6.983071348e-01 6.983071348e-01 2.00 -5.606853016e-01 -5.606853016e-01 2.02 -1.353141688e+00 -1.353141688e+00 2.04 -1.836431031e+00 -1.836431031e+00 2.06 -2.142174470e+00 -2.142174470e+00 2.08 -2.371360064e+00 -2.371360064e+00 2.10 -2.583961770e+00 -2.583961770e+00 2.12 -2.710394667e+00 -2.710394667e+00 2.14 -2.791023187e+00 -2.791023187e+00 2.16 -2.861490205e+00 -2.861490205e+00 2.18 -2.952875317e+00 -2.952875317e+00 2.20 -3.048006547e+00 -3.048006547e+00 2.22 -3.124931045e+00 -3.124931045e+00 2.24 -3.171913299e+00 -3.171913299e+00 2.26 -3.203437428e+00 -3.203437428e+00 2.28 -3.232923487e+00 -3.232923487e+00 2.30 -3.252524400e+00 -3.252524400e+00 2.32 -3.260256901e+00 -3.260256901e+00 2.34 -3.264283600e+00 -3.264283600e+00 2.36 -3.272954000e+00 -3.272954000e+00 2.38 -3.287167405e+00 -3.287167405e+00 2.40 -3.304649222e+00 -3.304649222e+00 2.42 -3.321486225e+00 -3.321486225e+00 2.44 -3.332617464e+00 -3.332617464e+00 2.46 -3.334107542e+00 -3.334107542e+00 2.48 -3.326879903e+00 -3.326879903e+00 2.50 -3.317681517e+00 -3.317681517e+00 2.52 -3.308199487e+00 -3.308199487e+00 2.54 -3.298577612e+00 -3.298577612e+00 2.56 -3.287665217e+00 -3.287665217e+00 2.58 -3.273393865e+00 -3.273393865e+00 2.60 -3.252630845e+00 -3.252630845e+00 2.62 -3.222033160e+00 -3.222033160e+00 2.64 -3.178069210e+00 -3.178069210e+00 2.66 -3.117254932e+00 -3.117254932e+00 2.68 -3.037398863e+00 -3.037398863e+00 2.70 -2.941161955e+00 -2.941161955e+00 2.72 -2.834896804e+00 -2.834896804e+00 2.74 -2.729586828e+00 -2.729586828e+00 2.76 -2.631036153e+00 -2.631036153e+00 2.78 -2.562747137e+00 -2.562747137e+00 2.80 -2.521166117e+00 -2.521166117e+00 2.82 -2.502103177e+00 -2.502103177e+00 2.84 -2.499577746e+00 -2.499577746e+00 2.86 -2.494490409e+00 -2.494490409e+00 2.88 -2.490833894e+00 -2.490833894e+00 2.90 -2.483643200e+00 -2.483643200e+00 2.92 -2.470075160e+00 -2.470075160e+00 2.94 -2.448742363e+00 -2.448742363e+00 2.96 -2.418154330e+00 -2.418154330e+00 2.98 -2.377384206e+00 -2.377384206e+00 3.00 -2.326704320e+00 -2.326704320e+00 3.02 -2.265851504e+00 -2.265851504e+00 3.04 -2.198997201e+00 -2.198997201e+00 3.06 -2.119479092e+00 -2.119479092e+00 3.08 -2.030857374e+00 -2.030857374e+00 3.10 -1.938093168e+00 -1.938093168e+00 3.12 -1.843367417e+00 -1.843367417e+00 3.14 -1.747028372e+00 -1.747028372e+00 3.16 -1.650290779e+00 -1.650290779e+00 3.18 -1.552957965e+00 -1.552957965e+00 3.20 -1.458489191e+00 -1.458489191e+00 3.22 -1.368182986e+00 -1.368182986e+00 3.24 -1.277252789e+00 -1.277252789e+00 3.26 -1.186041537e+00 -1.186041537e+00 3.28 -1.101795955e+00 -1.101795955e+00 3.30 -1.024116281e+00 -1.024116281e+00 3.32 -9.525783214e-01 -9.525783214e-01 3.34 -8.867879635e-01 -8.867879635e-01 3.36 -8.263938821e-01 -8.263938821e-01 3.38 -7.710931085e-01 -7.710931085e-01 3.40 -7.205982866e-01 -7.205982866e-01 3.42 -6.739826364e-01 -6.739826364e-01 3.44 -6.300483353e-01 -6.300483353e-01 3.46 -5.881744061e-01 -5.881744061e-01 3.48 -5.478339036e-01 -5.478339036e-01 3.50 -5.086989504e-01 -5.086989504e-01 3.52 -4.708945427e-01 -4.708945427e-01 3.54 -4.346401135e-01 -4.346401135e-01 3.56 -4.001898312e-01 -4.001898312e-01 3.58 -3.678379344e-01 -3.678379344e-01 3.60 -3.379167138e-01 -3.379167138e-01 3.62 -3.107987399e-01 -3.107987399e-01 3.64 -2.869939537e-01 -2.869939537e-01 3.66 -2.670665929e-01 -2.670665929e-01 3.68 -2.515739234e-01 -2.515739234e-01 3.70 -2.410558317e-01 -2.410558317e-01 3.72 -2.359745424e-01 -2.359745424e-01 3.74 -2.365926723e-01 -2.365926723e-01 3.76 -2.430743571e-01 -2.430743571e-01 3.78 -2.554582927e-01 -2.554582927e-01 3.80 -2.736229148e-01 -2.736229148e-01 3.82 -2.951132184e-01 -2.951132184e-01 3.84 -3.185036479e-01 -3.185036479e-01 3.86 -3.433538610e-01 -3.433538610e-01 3.88 -3.692224012e-01 -3.692224012e-01 3.90 -3.956672536e-01 -3.956672536e-01 3.92 -4.222461254e-01 -4.222461254e-01 3.94 -4.485092735e-01 -4.485092735e-01 3.96 -4.739956519e-01 -4.739956519e-01 3.98 -4.982548569e-01 -4.982548569e-01 4.00 -5.209174939e-01 -5.209174939e-01 4.02 -5.416591265e-01 -5.416591265e-01 4.04 -5.602862964e-01 -5.602862964e-01 4.06 -5.767834718e-01 -5.767834718e-01 4.08 -5.911501352e-01 -5.911501352e-01 4.10 -6.033931636e-01 -6.033931636e-01 4.12 -6.135262226e-01 -6.135262226e-01 4.14 -6.215693569e-01 -6.215693569e-01 4.16 -6.275484235e-01 -6.275484235e-01 4.18 -6.315012820e-01 -6.315012820e-01 4.20 -6.335001579e-01 -6.335001579e-01 4.22 -6.336282812e-01 -6.336282812e-01 4.24 -6.319685129e-01 -6.319685129e-01 4.26 -6.285846980e-01 -6.285846980e-01 4.28 -6.234140264e-01 -6.234140264e-01 4.30 -6.163651765e-01 -6.163651765e-01 4.32 -6.077064580e-01 -6.077064580e-01 4.34 -5.979133662e-01 -5.979133662e-01 4.36 -5.873505234e-01 -5.873505234e-01 4.38 -5.763207747e-01 -5.763207747e-01 4.40 -5.651296645e-01 -5.651296645e-01 4.42 -5.540854528e-01 -5.540854528e-01 4.44 -5.434830677e-01 -5.434830677e-01 4.46 -5.336156791e-01 -5.336156791e-01 4.48 -5.247858291e-01 -5.247858291e-01 4.50 -5.173052259e-01 -5.173052259e-01 4.52 -5.114933790e-01 -5.114933790e-01 4.54 -5.076913389e-01 -5.076913389e-01 4.56 -5.063350020e-01 -5.063350020e-01 4.58 -5.077394155e-01 -5.077394155e-01 4.60 -5.118627338e-01 -5.118627338e-01 4.62 -5.186111702e-01 -5.186111702e-01 4.64 -5.278856035e-01 -5.278856035e-01 4.66 -5.395052985e-01 -5.395052985e-01 4.68 -5.530646422e-01 -5.530646422e-01 4.70 -5.681189093e-01 -5.681189093e-01 4.72 -5.842240284e-01 -5.842240284e-01 4.74 -6.009373587e-01 -6.009373587e-01 4.76 -6.178185076e-01 -6.178185076e-01 4.78 -6.344291721e-01 -6.344291721e-01 4.80 -6.503329899e-01 -6.503329899e-01 4.82 -6.650804009e-01 -6.650804009e-01 4.84 -6.781589431e-01 -6.781589431e-01 4.86 -6.891812745e-01 -6.891812745e-01 4.88 -6.978313904e-01 -6.978313904e-01 4.90 -7.037899797e-01 -7.037899797e-01 4.92 -7.067261382e-01 -7.067261382e-01 4.94 -7.063016773e-01 -7.063016773e-01 4.96 -7.021940518e-01 -7.021940518e-01 4.98 -6.944184281e-01 -6.944184281e-01 5.00 -6.833051401e-01 -6.833051401e-01 5.02 -6.691981961e-01 -6.691981961e-01 5.04 -6.524438792e-01 -6.524438792e-01 5.06 -6.333907072e-01 -6.333907072e-01 5.08 -6.123895540e-01 -6.123895540e-01 5.10 -5.898147340e-01 -5.898147340e-01 5.12 -5.661141652e-01 -5.661141652e-01 5.14 -5.417440649e-01 -5.417440649e-01 5.16 -5.171878301e-01 -5.171878301e-01 5.18 -4.929424540e-01 -4.929424540e-01 5.20 -4.695047166e-01 -4.695047166e-01 5.22 -4.473706869e-01 -4.473706869e-01 5.24 -4.270359756e-01 -4.270359756e-01 5.26 -4.089957170e-01 -4.089957170e-01 5.28 -3.936634005e-01 -3.936634005e-01 5.30 -3.810704490e-01 -3.810704490e-01 5.32 -3.711387057e-01 -3.711387057e-01 5.34 -3.637896408e-01 -3.637896408e-01 5.36 -3.589443770e-01 -3.589443770e-01 5.38 -3.564170095e-01 -3.564170095e-01 5.40 -3.555556059e-01 -3.555556059e-01 5.42 -3.559967297e-01 -3.559967297e-01 5.44 -3.574437349e-01 -3.574437349e-01 5.46 -3.596000781e-01 -3.596000781e-01 5.48 -3.621692300e-01 -3.621692300e-01 5.50 -3.648546440e-01 -3.648546440e-01 5.52 -3.673596945e-01 -3.673596945e-01 5.54 -3.693875542e-01 -3.693875542e-01 5.56 -3.706411614e-01 -3.706411614e-01 5.58 -3.708253059e-01 -3.708253059e-01 5.60 -3.697506076e-01 -3.697506076e-01 5.62 -3.673674660e-01 -3.673674660e-01 5.64 -3.636334725e-01 -3.636334725e-01 5.66 -3.585500234e-01 -3.585500234e-01 5.68 -3.522629760e-01 -3.522629760e-01 5.70 -3.449481396e-01 -3.449481396e-01 5.72 -3.367816763e-01 -3.367816763e-01 5.74 -3.279401538e-01 -3.279401538e-01 5.76 -3.186004785e-01 -3.186004785e-01 5.78 -3.089398713e-01 -3.089398713e-01 5.80 -2.991358255e-01 -2.991358255e-01 5.82 -2.893658023e-01 -2.893658023e-01 5.84 -2.798072970e-01 -2.798072970e-01 5.86 -2.706374668e-01 -2.706374668e-01 5.88 -2.620328672e-01 -2.620328672e-01 5.90 -2.541630317e-01 -2.541630317e-01 5.92 -2.471630464e-01 -2.471630464e-01 5.94 -2.411173962e-01 -2.411173962e-01 5.96 -2.359733894e-01 -2.359733894e-01 5.98 -2.316543798e-01 -2.316543798e-01 6.00 -2.280843646e-01 -2.280843646e-01