# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Mn # implementation = 2025--Sharifi-H--Cr-Ti-Mn--LAMMPS--ipr1 # composition = CrTi3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 2.545494224e+02 nan nan 0.92 2.415875027e+02 nan nan 0.94 2.317213997e+02 nan nan 0.96 2.236527313e+02 nan nan 0.98 2.164640674e+02 2.719007790e+02 nan 1.00 2.095669012e+02 2.592038424e+02 nan 1.02 2.026080765e+02 2.471077902e+02 2.344103763e+02 1.04 1.953995093e+02 2.365539548e+02 2.240611486e+02 1.06 1.878687474e+02 2.271216083e+02 2.155734927e+02 1.08 1.800743977e+02 2.184846547e+02 2.084308621e+02 1.10 1.720649165e+02 2.103371536e+02 2.021288068e+02 1.12 1.638877536e+02 2.024243615e+02 1.962314937e+02 1.14 1.556072796e+02 1.945920788e+02 1.904523968e+02 1.16 1.472943898e+02 1.867573571e+02 1.846146267e+02 1.18 1.390196032e+02 1.788865899e+02 1.786206096e+02 1.20 1.308486682e+02 1.709791447e+02 1.724288683e+02 1.22 1.228399839e+02 1.630552835e+02 1.660363987e+02 1.24 1.150433018e+02 1.551473896e+02 1.594654458e+02 1.26 1.074993200e+02 1.472937063e+02 1.527536943e+02 1.28 1.002398773e+02 1.395339855e+02 1.459471178e+02 1.30 9.328852649e+01 1.319065675e+02 1.390948720e+02 1.32 8.666133021e+01 1.244465227e+02 1.322457489e+02 1.34 8.036776478e+01 1.171845734e+02 1.254458152e+02 1.36 7.441165791e+01 1.101465701e+02 1.187369352e+02 1.38 6.879210435e+01 1.033533646e+02 1.121559409e+02 1.40 6.350432093e+01 9.682094781e+01 1.057342747e+02 1.42 5.854043463e+01 9.056075894e+01 9.949796479e+01 1.44 5.389018534e+01 8.458009971e+01 9.346782958e+01 1.46 4.954153644e+01 7.888260040e+01 8.765982711e+01 1.48 4.548119858e+01 7.346870362e+01 8.208549250e+01 1.50 4.169507169e+01 6.833614072e+01 7.675241901e+01 1.52 3.816861179e+01 6.348038521e+01 7.166475245e+01 1.54 3.488713015e+01 5.889507262e+01 6.682367601e+01 1.56 3.183603280e+01 5.457238044e+01 6.222786721e+01 1.58 2.900100811e+01 5.050336563e+01 5.787392610e+01 1.60 2.636817203e+01 4.667826075e+01 5.375676658e+01 1.62 2.392417666e+01 4.308672969e+01 4.986996315e+01 1.64 2.165627830e+01 3.971808550e+01 4.620605670e+01 1.66 1.955238521e+01 3.656147357e+01 4.275682008e+01 1.68 1.760108559e+01 3.360602318e+01 3.951348538e+01 1.70 1.579165898e+01 3.084097107e+01 3.646693802e+01 1.72 1.411407541e+01 2.825576055e+01 3.360787968e+01 1.74 1.255898263e+01 2.584011907e+01 3.092696318e+01 1.76 1.111768596e+01 2.358411750e+01 2.841490258e+01 1.78 9.782123318e+00 2.147820946e+01 2.606256216e+01 1.80 8.544836467e+00 1.951325433e+01 2.386102924e+01 1.82 7.398939543e+00 1.768059711e+01 2.180166455e+01 1.84 6.338075535e+00 1.597204247e+01 1.987614016e+01 1.86 5.356370226e+00 1.437979828e+01 1.807646811e+01 1.88 4.448519470e+00 1.289647849e+01 1.639501949e+01 1.90 3.609671110e+00 1.151510255e+01 1.482453558e+01 1.92 2.835282705e+00 1.022909046e+01 1.335813263e+01 1.94 2.121091954e+00 9.032254494e+00 1.198930137e+01 1.96 1.463099865e+00 7.918788267e+00 1.071190249e+01 1.98 8.575555131e-01 6.883253791e+00 9.520158919e+00 2.00 3.009417156e-01 5.920567065e+00 8.408645604e+00 2.02 -2.100384539e-01 5.025980800e+00 7.372277602e+00 2.04 -6.784743749e-01 4.195061725e+00 6.406295887e+00 2.06 -1.107259871e+00 3.423664386e+00 5.506241296e+00 2.08 -1.499104521e+00 2.707915503e+00 4.667939717e+00 2.10 -1.856544234e+00 2.044260210e+00 3.887575339e+00 2.12 -2.181951489e+00 1.429394098e+00 3.161600875e+00 2.14 -2.477544990e+00 8.602109508e-01 2.486669598e+00 2.16 -2.745398723e+00 3.337930036e-01 1.859627400e+00 2.18 -2.987450525e+00 -1.525982325e-01 1.277505195e+00 2.20 -3.205510190e+00 -6.015292924e-01 7.375112363e-01 2.22 -3.401267136e+00 -1.015381594e+00 2.370234211e-01 2.24 -3.576297654e+00 -1.396370900e+00 -2.264183814e-01 2.26 -3.732071784e+00 -1.746575861e+00 -6.551199721e-01 2.28 -3.869945630e+00 -2.067945312e+00 -1.051240366e+00 2.30 -3.991131643e+00 -2.362304879e+00 -1.416799228e+00 2.32 -4.096755496e+00 -2.631363944e+00 -1.753684899e+00 2.34 -4.187876484e+00 -2.876726142e+00 -2.063667790e+00 2.36 -4.265492078e+00 -3.099898953e+00 -2.348412479e+00 2.38 -4.330541174e+00 -3.302299692e+00 -2.609484498e+00 2.40 -4.383918746e+00 -3.485260894e+00 -2.848356324e+00 2.42 -4.426548964e+00 -3.650035352e+00 -3.066412997e+00 2.44 -4.459325550e+00 -3.797800805e+00 -3.264957392e+00 2.46 -4.483073284e+00 -3.929664293e+00 -3.445215133e+00 2.48 -4.498553099e+00 -4.046666198e+00 -3.608339224e+00 2.50 -4.506466950e+00 -4.149784017e+00 -3.755414367e+00 2.52 -4.507462224e+00 -4.239935897e+00 -3.887461019e+00 2.54 -4.502135742e+00 -4.317983570e+00 -4.005436190e+00 2.56 -4.491037368e+00 -4.384740445e+00 -4.110207055e+00 2.58 -4.474673288e+00 -4.440977682e+00 -4.202573234e+00 2.60 -4.453509035e+00 -4.487418220e+00 -4.283293347e+00 2.62 -4.427972296e+00 -4.524739145e+00 -4.353087197e+00 2.64 -4.398455551e+00 -4.553574452e+00 -4.412637507e+00 2.66 -4.365318577e+00 -4.574517653e+00 -4.462591610e+00 2.68 -4.328890810e+00 -4.588124236e+00 -4.503563097e+00 2.70 -4.289473571e+00 -4.594913993e+00 -4.536133428e+00 2.72 -4.247342145e+00 -4.595373217e+00 -4.560853490e+00 2.74 -4.202747705e+00 -4.589956773e+00 -4.578245109e+00 2.76 -4.155919084e+00 -4.579090052e+00 -4.588802486e+00 2.78 -4.107064399e+00 -4.563170795e+00 -4.592993557e+00 2.80 -4.056372551e+00 -4.542570806e+00 -4.591261258e+00 2.82 -4.004014602e+00 -4.517637545e+00 -4.584024694e+00 2.84 -3.950145051e+00 -4.488695619e+00 -4.571680207e+00 2.86 -3.894902815e+00 -4.456048190e+00 -4.554602375e+00 2.88 -3.838412298e+00 -4.419978315e+00 -4.533144929e+00 2.90 -3.780786776e+00 -4.380750253e+00 -4.507641635e+00 2.92 -3.722125226e+00 -4.338610752e+00 -4.478407142e+00 2.94 -3.662519021e+00 -4.293798859e+00 -4.445750585e+00 2.96 -3.602061319e+00 -4.246570133e+00 -4.410010757e+00 2.98 -3.540836656e+00 -4.197168304e+00 -4.371512383e+00 3.00 -3.478918729e+00 -4.145818201e+00 -4.330554230e+00 3.02 -3.416371628e+00 -4.092727864e+00 -4.287410912e+00 3.04 -3.353251082e+00 -4.038090645e+00 -4.242334583e+00 3.06 -3.289605737e+00 -3.982087281e+00 -4.195556513e+00 3.08 -3.225478485e+00 -3.924887931e+00 -4.147288564e+00 3.10 -3.160907849e+00 -3.866654155e+00 -4.097724556e+00 3.12 -3.095929460e+00 -3.807540791e+00 -4.047041545e+00 3.14 -3.030577602e+00 -3.747697674e+00 -3.995401010e+00 3.16 -2.964886853e+00 -3.687271099e+00 -3.942949962e+00 3.18 -2.898893778e+00 -3.626404952e+00 -3.889821991e+00 3.20 -2.832638660e+00 -3.565241363e+00 -3.836138242e+00 3.22 -2.766167190e+00 -3.503920781e+00 -3.782008347e+00 3.24 -2.699532024e+00 -3.442581343e+00 -3.727531298e+00 3.26 -2.632794075e+00 -3.381357484e+00 -3.672796293e+00 3.28 -2.566023376e+00 -3.320377763e+00 -3.617883532e+00 3.30 -2.499299317e+00 -3.259762014e+00 -3.562865005e+00 3.32 -2.432710058e+00 -3.199617977e+00 -3.507805244e+00 3.34 -2.366350937e+00 -3.140037746e+00 -3.452762078e+00 3.36 -2.300321741e+00 -3.081094389e+00 -3.397787375e+00 3.38 -2.234722795e+00 -3.022839189e+00 -3.342927796e+00 3.40 -2.169649982e+00 -2.965299902e+00 -3.288225562e+00 3.42 -2.105188946e+00 -2.908480366e+00 -3.233719241e+00 3.44 -2.041408915e+00 -2.852361626e+00 -3.179444568e+00 3.46 -1.978356745e+00 -2.796904572e+00 -3.125435307e+00 3.48 -1.916051882e+00 -2.742053878e+00 -3.071665670e+00 3.50 -1.854482943e+00 -2.687742892e+00 -3.016699020e+00 3.52 -1.793606563e+00 -2.633899004e+00 -2.956895433e+00 3.54 -1.733348938e+00 -2.580449003e+00 -2.898658799e+00 3.56 -1.673610241e+00 -2.527323959e+00 -2.846437729e+00 3.58 -1.614271776e+00 -2.474463266e+00 -2.794693871e+00 3.60 -1.555205457e+00 -2.421817631e+00 -2.743474991e+00 3.62 -1.496284928e+00 -2.369350897e+00 -2.692835102e+00 3.64 -1.437397527e+00 -2.317040754e+00 -2.642835224e+00 3.66 -1.378456206e+00 -2.264878484e+00 -2.593543906e+00 3.68 -1.319410586e+00 -2.212867936e+00 -2.545037405e+00 3.70 -1.260256423e+00 -2.161023948e+00 -2.497399453e+00 3.72 -1.201042902e+00 -2.109370425e+00 -2.450720496e+00 3.74 -1.141877343e+00 -2.057938207e+00 -2.405096352e+00 3.76 -1.082927059e+00 -2.006762839e+00 -2.360626228e+00 3.78 -1.024418210e+00 -1.955882301e+00 -2.317410098e+00 3.80 -9.666316296e-01 -1.905334728e+00 -2.275545508e+00 3.82 -9.098956591e-01 -1.855156182e+00 -2.235123923e+00 3.84 -8.545761237e-01 -1.805378573e+00 -2.196226814e+00 3.86 -8.010637108e-01 -1.756027840e+00 -2.158921754e+00 3.88 -7.497591431e-01 -1.707122578e+00 -2.123258805e+00 3.90 -7.010567453e-01 -1.658673296e+00 -2.089267527e+00 3.92 -6.553272127e-01 -1.610682490e+00 -2.056954888e+00 3.94 -6.129005877e-01 -1.563145661e+00 -2.026304308e+00 3.96 -5.740505899e-01 -1.516053347e+00 -1.997275971e+00 3.98 -5.389814650e-01 -1.469394148e+00 -1.969808414e+00 4.00 -5.078184075e-01 -1.423158602e+00 -1.943821287e+00 4.02 -4.833929865e-01 -1.377343684e+00 -1.919219080e+00 4.04 -5.236202744e-01 -1.331957610e+00 -1.895895482e+00 4.06 -1.321328884e+00 -1.287024566e+00 -1.873738051e+00 4.08 -9.824619041e-01 -1.242588932e+00 -1.852632808e+00 4.10 -9.541042790e-01 -1.198718600e+00 -1.832468438e+00 4.12 -9.389303822e-01 -1.155506989e+00 -1.813139829e+00 4.14 -9.240134504e-01 -1.113073448e+00 -1.794550761e+00 4.16 -9.093501472e-01 -1.071561826e+00 -1.776615666e+00 4.18 -8.949372160e-01 -1.031137126e+00 -1.759260461e+00 4.20 -8.807714847e-01 -9.919802843e-01 -1.742422554e+00 4.22 -8.668498679e-01 -9.542813172e-01 -1.726050165e+00 4.24 -8.531693687e-01 -9.182311789e-01 -1.710101163e+00 4.26 -8.397270784e-01 -8.829996075e-01 -1.694541612e+00 4.28 -8.265201772e-01 -8.292283724e-01 -1.679344231e+00 4.30 -8.135459331e-01 -7.188652326e-01 -1.664486902e+00 4.32 -8.008017014e-01 -6.080434366e-01 -1.649951356e+00 4.34 -7.882849238e-01 -5.811623532e-01 -1.635722087e+00 4.36 -7.759931280e-01 -5.714636639e-01 -1.621785524e+00 4.38 -7.639239265e-01 -5.621442932e-01 -1.608129433e+00 4.40 -7.522080694e-01 -5.531687606e-01 -1.594742523e+00 4.42 -7.431861257e-01 -5.445115489e-01 -1.581614214e+00 4.44 -7.416112661e-01 -5.361546892e-01 -1.568734503e+00 4.46 -7.391600365e-01 -5.280857313e-01 -1.556093919e+00 4.48 -7.208556002e-01 -5.202961226e-01 -1.543683506e+00 4.50 -7.103044632e-01 -5.127799750e-01 -1.531494849e+00 4.52 -6.999336452e-01 -5.055331708e-01 -1.519520094e+00 4.54 -6.897428490e-01 -4.985527429e-01 -1.507751984e+00 4.56 -6.797317862e-01 -4.918364639e-01 -1.496183891e+00 4.58 -6.699001745e-01 -4.853825850e-01 -1.484809845e+00 4.60 -6.602477343e-01 -4.791896735e-01 -1.473624560e+00 4.62 -6.507741845e-01 -4.732565135e-01 -1.462623455e+00 4.64 -6.414792372e-01 -4.675820432e-01 -1.451802664e+00 4.66 -6.323625915e-01 -4.621653102e-01 -1.441159045e+00 4.68 -6.234239263e-01 -4.570054371e-01 -1.430690176e+00 4.70 -6.146628917e-01 -4.521015881e-01 -1.420394339e+00 4.72 -6.060790991e-01 -4.474529356e-01 -1.410270498e+00 4.74 -5.976721098e-01 -4.430586241e-01 -1.400318259e+00 4.76 -5.894414218e-01 -4.389177291e-01 -1.390537826e+00 4.78 -5.813864545e-01 -4.350292128e-01 -1.380929927e+00 4.80 -5.735065321e-01 -4.313918739e-01 -1.371495742e+00 4.82 -5.658008639e-01 -4.280042915e-01 -1.362236808e+00 4.84 -5.582685233e-01 -4.248647636e-01 -1.353154902e+00 4.86 -5.509084230e-01 -4.219712388e-01 -1.344251918e+00 4.88 -5.437192890e-01 -4.193212411e-01 -1.335529723e+00 4.90 -5.366996311e-01 -4.169117886e-01 -1.326989992e+00 4.92 -5.285950527e-01 -4.137812457e-01 -1.316262818e+00 4.94 -5.033770396e-01 -3.974854744e-01 -1.272118018e+00 4.96 -4.192053506e-01 -3.346146798e-01 -1.103465974e+00 4.98 -2.253469495e-01 -1.823537792e-01 -6.510090106e-01 5.00 -6.960752631e-24 -2.359495630e-24 -1.378721214e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00