# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Fe # implementation = 2025--Sharifi-H--Cr-Ti-Fe--LAMMPS--ipr1 # composition = CrFeTi2 # 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 2025-07-01 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 2.730368492e+02 2.730368492e+02 1.00 2.590216098e+02 2.590216098e+02 1.02 2.455067621e+02 2.455067621e+02 1.04 2.335366269e+02 2.335366269e+02 1.06 2.227454191e+02 2.227454191e+02 1.08 2.126827104e+02 2.126827104e+02 1.10 2.030499337e+02 2.030499337e+02 1.12 1.936600883e+02 1.936600883e+02 1.14 1.844063989e+02 1.844063989e+02 1.16 1.752383834e+02 1.752383834e+02 1.18 1.661437446e+02 1.661437446e+02 1.20 1.571348759e+02 1.571348759e+02 1.22 1.482389491e+02 1.482389491e+02 1.24 1.394907524e+02 1.394907524e+02 1.26 1.309276335e+02 1.309276335e+02 1.28 1.225860475e+02 1.225860475e+02 1.30 1.144993117e+02 1.144993117e+02 1.32 1.066962564e+02 1.066962564e+02 1.34 9.920053216e+01 9.920053216e+01 1.36 9.203038475e+01 9.203038475e+01 1.38 8.519875400e+01 8.519875400e+01 1.40 7.871358778e+01 7.871358778e+01 1.42 7.257829129e+01 7.257829129e+01 1.44 6.679225126e+01 6.679225126e+01 1.46 6.135138875e+01 6.135138875e+01 1.48 5.624871121e+01 5.624871121e+01 1.50 5.147484161e+01 5.147484161e+01 1.52 4.701851228e+01 4.701851228e+01 1.54 4.286701380e+01 4.286701380e+01 1.56 3.900659271e+01 3.900659271e+01 1.58 3.542280255e+01 3.542280255e+01 1.60 3.210080701e+01 3.210080701e+01 1.62 2.902563448e+01 2.902563448e+01 1.64 2.618238963e+01 2.618238963e+01 1.66 2.355641533e+01 2.355641533e+01 1.68 2.113337349e+01 2.113337349e+01 1.70 1.889940600e+01 1.889940600e+01 1.72 1.684124561e+01 1.684124561e+01 1.74 1.494626999e+01 1.494626999e+01 1.76 1.320253603e+01 1.320253603e+01 1.78 1.159879487e+01 1.159879487e+01 1.80 1.012449204e+01 1.012449204e+01 1.82 8.769755606e+00 8.769755606e+00 1.84 7.525378428e+00 7.525378428e+00 1.86 6.382796592e+00 6.382796592e+00 1.88 5.334064059e+00 5.334064059e+00 1.90 4.371824611e+00 4.371824611e+00 1.92 3.489281859e+00 3.489281859e+00 1.94 2.680168143e+00 2.680168143e+00 1.96 1.938713068e+00 1.938713068e+00 1.98 1.259612038e+00 1.259612038e+00 2.00 6.379952817e-01 6.379952817e-01 2.02 6.939600634e-02 6.939600634e-02 2.04 -4.502848902e-01 -4.502848902e-01 2.06 -9.248163680e-01 -9.248163680e-01 2.08 -1.357661627e+00 -1.357661627e+00 2.10 -1.751931425e+00 -1.751931425e+00 2.12 -2.110467800e+00 -2.110467800e+00 2.14 -2.435908786e+00 -2.435908786e+00 2.16 -2.730703365e+00 -2.730703365e+00 2.18 -2.997124987e+00 -2.997124987e+00 2.20 -3.237284134e+00 -3.237284134e+00 2.22 -3.453139970e+00 -3.453139970e+00 2.24 -3.646511143e+00 -3.646511143e+00 2.26 -3.819085827e+00 -3.819085827e+00 2.28 -3.972431025e+00 -3.972431025e+00 2.30 -4.108001208e+00 -4.108001208e+00 2.32 -4.227150364e+00 -4.227150364e+00 2.34 -4.331158140e+00 -4.331158140e+00 2.36 -4.421217856e+00 -4.421217856e+00 2.38 -4.498433511e+00 -4.498433511e+00 2.40 -4.563826349e+00 -4.563826349e+00 2.42 -4.618340971e+00 -4.618340971e+00 2.44 -4.662850992e+00 -4.662850992e+00 2.46 -4.698164262e+00 -4.698164262e+00 2.48 -4.725027722e+00 -4.725027722e+00 2.50 -4.744131884e+00 -4.744131884e+00 2.52 -4.756114983e+00 -4.756114983e+00 2.54 -4.761566278e+00 -4.761566278e+00 2.56 -4.761032517e+00 -4.761032517e+00 2.58 -4.755025062e+00 -4.755025062e+00 2.60 -4.744016065e+00 -4.744016065e+00 2.62 -4.728440939e+00 -4.728440939e+00 2.64 -4.708701082e+00 -4.708701082e+00 2.66 -4.685166428e+00 -4.685166428e+00 2.68 -4.658177823e+00 -4.658177823e+00 2.70 -4.628049256e+00 -4.628049256e+00 2.72 -4.595069927e+00 -4.595069927e+00 2.74 -4.559506184e+00 -4.559506184e+00 2.76 -4.521603309e+00 -4.521603309e+00 2.78 -4.481587152e+00 -4.481587152e+00 2.80 -4.439665618e+00 -4.439665618e+00 2.82 -4.396030012e+00 -4.396030012e+00 2.84 -4.350856240e+00 -4.350856240e+00 2.86 -4.304305891e+00 -4.304305891e+00 2.88 -4.256527215e+00 -4.256527215e+00 2.90 -4.207656025e+00 -4.207656025e+00 2.92 -4.157816528e+00 -4.157816528e+00 2.94 -4.107122117e+00 -4.107122117e+00 2.96 -4.055676120e+00 -4.055676120e+00 2.98 -4.003572517e+00 -4.003572517e+00 3.00 -3.950896621e+00 -3.950896621e+00 3.02 -3.897724287e+00 -3.897724287e+00 3.04 -3.844105192e+00 -3.844105192e+00 3.06 -3.790087914e+00 -3.790087914e+00 3.08 -3.735816711e+00 -3.735816711e+00 3.10 -3.681291925e+00 -3.681291925e+00 3.12 -3.626557737e+00 -3.626557737e+00 3.14 -3.571654420e+00 -3.571654420e+00 3.16 -3.516617558e+00 -3.516617558e+00 3.18 -3.461478389e+00 -3.461478389e+00 3.20 -3.406264124e+00 -3.406264124e+00 3.22 -3.350998244e+00 -3.350998244e+00 3.24 -3.295700789e+00 -3.295700789e+00 3.26 -3.240388633e+00 -3.240388633e+00 3.28 -3.185075749e+00 -3.185075749e+00 3.30 -3.129773476e+00 -3.129773476e+00 3.32 -3.074490790e+00 -3.074490790e+00 3.34 -3.019234580e+00 -3.019234580e+00 3.36 -2.964009950e+00 -2.964009950e+00 3.38 -2.908820538e+00 -2.908820538e+00 3.40 -2.853668873e+00 -2.853668873e+00 3.42 -2.798556773e+00 -2.798556773e+00 3.44 -2.743485790e+00 -2.743485790e+00 3.46 -2.688457702e+00 -2.688457702e+00 3.48 -2.633475067e+00 -2.633475067e+00 3.50 -2.578541823e+00 -2.578541823e+00 3.52 -2.523663946e+00 -2.523663946e+00 3.54 -2.468850144e+00 -2.468850144e+00 3.56 -2.414112571e+00 -2.414112571e+00 3.58 -2.359467560e+00 -2.359467560e+00 3.60 -2.304936314e+00 -2.304936314e+00 3.62 -2.250545548e+00 -2.250545548e+00 3.64 -2.196328001e+00 -2.196328001e+00 3.66 -2.142322793e+00 -2.142322793e+00 3.68 -2.088575527e+00 -2.088575527e+00 3.70 -2.035138096e+00 -2.035138096e+00 3.72 -1.982068115e+00 -1.982068115e+00 3.74 -1.929427918e+00 -1.929427918e+00 3.76 -1.877283109e+00 -1.877283109e+00 3.78 -1.825700639e+00 -1.825700639e+00 3.80 -1.774746491e+00 -1.774746491e+00 3.82 -1.724483044e+00 -1.724483044e+00 3.84 -1.674966278e+00 -1.674966278e+00 3.86 -1.626243031e+00 -1.626243031e+00 3.88 -1.578348521e+00 -1.578348521e+00 3.90 -1.531304395e+00 -1.531304395e+00 3.92 -1.485117512e+00 -1.485117512e+00 3.94 -1.439779642e+00 -1.439779642e+00 3.96 -1.395268188e+00 -1.395268188e+00 3.98 -1.351547917e+00 -1.351547917e+00 4.00 -1.308573631e+00 -1.308573631e+00 4.02 -1.266293592e+00 -1.266293592e+00 4.04 -1.224653450e+00 -1.224653450e+00 4.06 -1.183600380e+00 -1.183600380e+00 4.08 -1.143087147e+00 -1.143087147e+00 4.10 -1.103075788e+00 -1.103075788e+00 4.12 -1.063540695e+00 -1.063540695e+00 4.14 -1.024470919e+00 -1.024470919e+00 4.16 -9.858715842e-01 -9.858715842e-01 4.18 -9.477643809e-01 -9.477643809e-01 4.20 -9.101871788e-01 -9.101871788e-01 4.22 -8.731928351e-01 -8.731928351e-01 4.24 -8.368473242e-01 -8.368473242e-01 4.26 -7.998449509e-01 -7.998449509e-01 4.28 -7.341653919e-01 -7.341653919e-01 4.30 -5.659959024e-01 -5.659959024e-01 4.32 -3.170513488e-01 -3.170513488e-01 4.34 -2.510828114e-01 -2.510828114e-01 4.36 -2.381305450e-01 -2.381305450e-01 4.38 -2.259191220e-01 -2.259191220e-01 4.40 -2.143800286e-01 -2.143800286e-01 4.42 -2.034484165e-01 -2.034484165e-01 4.44 -1.930637722e-01 -1.930637722e-01 4.46 -1.831704122e-01 -1.831704122e-01 4.48 -1.737177950e-01 -1.737177950e-01 4.50 -1.646606534e-01 -1.646606534e-01 4.52 -1.559589641e-01 -1.559589641e-01 4.54 -1.475777759e-01 -1.475777759e-01 4.56 -1.394869262e-01 -1.394869262e-01 4.58 -1.316606731e-01 -1.316606731e-01 4.60 -1.240772713e-01 -1.240772713e-01 4.62 -1.167185184e-01 -1.167185184e-01 4.64 -1.095692938e-01 -1.095692938e-01 4.66 -1.026171079e-01 -1.026171079e-01 4.68 -9.585167791e-02 -9.585167791e-02 4.70 -8.926453873e-02 -8.926453873e-02 4.72 -8.284869672e-02 -8.284869672e-02 4.74 -7.659832869e-02 -7.659832869e-02 4.76 -7.050852663e-02 -7.050852663e-02 4.78 -6.457508620e-02 -6.457508620e-02 4.80 -5.879433528e-02 -5.879433528e-02 4.82 -5.316299826e-02 -5.316299826e-02 4.84 -4.767809078e-02 -4.767809078e-02 4.86 -4.233684003e-02 -4.233684003e-02 4.88 -3.713662565e-02 -3.713662565e-02 4.90 -3.207493696e-02 -3.207493696e-02 4.92 -2.723450359e-02 -2.723450359e-02 4.94 -2.382101165e-02 -2.382101165e-02 4.96 -2.423637584e-02 -2.423637584e-02 4.98 -2.308278269e-02 -2.308278269e-02 5.00 -2.179782353e-22 -2.180901339e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00