# 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 = CrH3 # 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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 1.728555915e+02 nan nan 0.98 1.711228777e+02 nan nan 1.00 1.694753097e+02 nan nan 1.02 1.679313225e+02 nan nan 1.04 1.665294358e+02 nan nan 1.06 1.652631981e+02 1.713372833e+02 nan 1.08 1.641338786e+02 1.698255592e+02 1.722789033e+02 1.10 1.631356021e+02 1.684632155e+02 1.706355697e+02 1.12 1.622665774e+02 1.672062978e+02 1.691252170e+02 1.14 1.615195122e+02 1.660389355e+02 1.677339531e+02 1.16 1.506401862e+02 1.649732712e+02 1.664615685e+02 1.18 1.031026082e+02 1.640252762e+02 1.653297636e+02 1.20 6.657200562e+01 1.631806292e+02 1.643399946e+02 1.22 4.128098478e+01 1.624192936e+02 1.634579496e+02 1.24 2.521023773e+01 1.617432082e+02 1.626625242e+02 1.26 1.453272739e+01 1.547400149e+02 1.619639601e+02 1.28 7.513998782e+00 1.181148308e+02 1.373075991e+02 1.30 3.214702864e+00 8.521179867e+01 1.106003445e+02 1.32 7.845083439e-01 5.998563898e+01 8.856647907e+01 1.34 -5.124727122e-01 4.059871951e+01 6.726170381e+01 1.36 -1.227441722e+00 2.621593093e+01 5.065685625e+01 1.38 -1.640188971e+00 1.625412111e+01 3.795415225e+01 1.40 -1.902955056e+00 9.568993429e+00 2.854008715e+01 1.42 -2.087940035e+00 5.002040873e+00 2.172720924e+01 1.44 -2.241344051e+00 1.914875511e+00 1.644916793e+01 1.46 -2.384740760e+00 7.247769210e-02 1.202306583e+01 1.48 -2.510978220e+00 -9.417814186e-01 8.484131367e+00 1.50 -2.617332706e+00 -1.493021879e+00 5.828040121e+00 1.52 -2.752962719e+00 -1.812363389e+00 3.834955835e+00 1.54 -2.877591363e+00 -2.015436820e+00 2.232053988e+00 1.56 -2.973986536e+00 -2.160391440e+00 9.087339599e-01 1.58 -3.045997997e+00 -2.324284644e+00 -1.663842106e-01 1.60 -3.103323582e+00 -2.509054339e+00 -9.873423420e-01 1.62 -3.154664202e+00 -2.653433280e+00 -1.554191756e+00 1.64 -3.200139475e+00 -2.759658277e+00 -1.895535372e+00 1.66 -3.235830859e+00 -2.840959567e+00 -2.076997132e+00 1.68 -3.257548246e+00 -2.918401842e+00 -2.189593248e+00 1.70 -3.264551004e+00 -2.995844790e+00 -2.343792148e+00 1.72 -3.264746188e+00 -3.069587090e+00 -2.490134756e+00 1.74 -3.259340912e+00 -3.134906420e+00 -2.611440697e+00 1.76 -3.247721466e+00 -3.190161158e+00 -2.718593938e+00 1.78 -3.228251370e+00 -3.234259285e+00 -2.811202116e+00 1.80 -3.204932025e+00 -3.263659648e+00 -2.889812227e+00 1.82 -3.182166908e+00 -3.274338029e+00 -2.960174364e+00 1.84 -3.157266485e+00 -3.270237971e+00 -3.030899731e+00 1.86 -3.127016088e+00 -3.258145853e+00 -3.105289104e+00 1.88 -3.077581079e+00 -3.243440286e+00 -3.174886615e+00 1.90 -2.998209840e+00 -3.227627108e+00 -3.241132355e+00 1.92 -2.890262491e+00 -3.213029630e+00 -3.302432818e+00 1.94 -2.768164247e+00 -3.197948653e+00 -3.341860192e+00 1.96 -2.653568040e+00 -3.177419933e+00 -3.345753526e+00 1.98 -2.547092788e+00 -3.148228805e+00 -3.327173210e+00 2.00 -2.448036327e+00 -3.115525503e+00 -3.307436616e+00 2.02 -2.359085230e+00 -3.080280664e+00 -3.294334585e+00 2.04 -2.284986321e+00 -3.028103099e+00 -3.278612206e+00 2.06 -2.228828434e+00 -2.947347413e+00 -3.250692730e+00 2.08 -2.191289213e+00 -2.851720756e+00 -3.208644011e+00 2.10 -2.170764546e+00 -2.757893519e+00 -3.156339953e+00 2.12 -2.161432077e+00 -2.678697037e+00 -3.101236837e+00 2.14 -2.156169964e+00 -2.598489027e+00 -3.048616550e+00 2.16 -2.147319161e+00 -2.519083297e+00 -3.000614045e+00 2.18 -2.128249182e+00 -2.440118891e+00 -2.956346631e+00 2.20 -2.095880183e+00 -2.361777378e+00 -2.913995055e+00 2.22 -2.050907156e+00 -2.289374033e+00 -2.872945223e+00 2.24 -1.994419251e+00 -2.225025222e+00 -2.831817595e+00 2.26 -1.929325765e+00 -2.168792860e+00 -2.789487475e+00 2.28 -1.859444423e+00 -2.121571413e+00 -2.743203410e+00 2.30 -1.786483771e+00 -2.083949512e+00 -2.690824099e+00 2.32 -1.713959407e+00 -2.054627632e+00 -2.632488959e+00 2.34 -1.642874024e+00 -2.031325557e+00 -2.570414475e+00 2.36 -1.575223290e+00 -2.011943069e+00 -2.507778356e+00 2.38 -1.511047644e+00 -1.996637090e+00 -2.443105544e+00 2.40 -1.449863096e+00 -1.986164600e+00 -2.377544276e+00 2.42 -1.395940663e+00 -1.980804887e+00 -2.312002976e+00 2.44 -1.347375695e+00 -1.978013057e+00 -2.245328315e+00 2.46 -1.303987833e+00 -1.976595037e+00 -2.175639261e+00 2.48 -1.267198524e+00 -1.974132938e+00 -2.101075893e+00 2.50 -1.238590433e+00 -1.966726116e+00 -2.020958323e+00 2.52 -1.218794328e+00 -1.954407080e+00 -1.938018392e+00 2.54 -1.207897190e+00 -1.936900851e+00 -1.858911349e+00 2.56 -1.206656387e+00 -1.913475609e+00 -1.775085455e+00 2.58 -1.215734669e+00 -1.883153456e+00 -1.691981738e+00 2.60 -1.234428829e+00 -1.844815255e+00 -1.612139369e+00 2.62 -1.260908839e+00 -1.798559057e+00 -1.538191540e+00 2.64 -1.293299272e+00 -1.745276855e+00 -1.472795022e+00 2.66 -1.329046657e+00 -1.686201259e+00 -1.417865808e+00 2.68 -1.364140129e+00 -1.622877291e+00 -1.372797226e+00 2.70 -1.395572064e+00 -1.558048310e+00 -1.340529604e+00 2.72 -1.420190416e+00 -1.489658276e+00 -1.321866431e+00 2.74 -1.434526939e+00 -1.427220053e+00 -1.315973605e+00 2.76 -1.435934921e+00 -1.372448415e+00 -1.321946456e+00 2.78 -1.423579546e+00 -1.326117641e+00 -1.338770803e+00 2.80 -1.396860381e+00 -1.286563660e+00 -1.360867884e+00 2.82 -1.356353200e+00 -1.254322355e+00 -1.383740164e+00 2.84 -1.303648095e+00 -1.229757487e+00 -1.404490207e+00 2.86 -1.241073816e+00 -1.212066985e+00 -1.420363986e+00 2.88 -1.171276965e+00 -1.199895718e+00 -1.430738180e+00 2.90 -1.097499103e+00 -1.191719174e+00 -1.434179975e+00 2.92 -1.023034847e+00 -1.186060064e+00 -1.431585240e+00 2.94 -9.508976195e-01 -1.181746291e+00 -1.424282466e+00 2.96 -8.832028715e-01 -1.177379739e+00 -1.412508379e+00 2.98 -8.219303080e-01 -1.171701846e+00 -1.396013374e+00 3.00 -7.688819174e-01 -1.163618099e+00 -1.377945741e+00 3.02 -7.248031890e-01 -1.152006358e+00 -1.358341710e+00 3.04 -6.901709948e-01 -1.135735298e+00 -1.338219904e+00 3.06 -6.647414933e-01 -1.114207504e+00 -1.317994409e+00 3.08 -6.467197012e-01 -1.087393852e+00 -1.297019602e+00 3.10 -6.340740674e-01 -1.055613806e+00 -1.274715371e+00 3.12 -6.250347914e-01 -1.020036920e+00 -1.251183227e+00 3.14 -6.177570316e-01 -9.813757661e-01 -1.225668826e+00 3.16 -6.109242691e-01 -9.413009369e-01 -1.198244156e+00 3.18 -6.041854733e-01 -9.016261015e-01 -1.169013955e+00 3.20 -5.977707130e-01 -8.642717945e-01 -1.138074221e+00 3.22 -5.918623115e-01 -8.312222851e-01 -1.105523187e+00 3.24 -5.868603322e-01 -8.042299114e-01 -1.071655184e+00 3.26 -5.837699623e-01 -7.822444801e-01 -1.036719579e+00 3.28 -5.836613719e-01 -7.631574012e-01 -1.000925050e+00 3.30 -5.874090684e-01 -7.467612617e-01 -9.646671964e-01 3.32 -5.958443045e-01 -7.327773445e-01 -9.282069363e-01 3.34 -6.074480926e-01 -7.209169096e-01 -8.917868697e-01 3.36 -6.212479469e-01 -7.109055896e-01 -8.556851057e-01 3.38 -6.371900949e-01 -7.024853412e-01 -8.202101817e-01 3.40 -6.552236075e-01 -6.954035653e-01 -7.856797012e-01 3.42 -6.751511755e-01 -6.892400560e-01 -7.521598698e-01 3.44 -6.963779622e-01 -6.836187064e-01 -7.199511093e-01 3.46 -7.183232475e-01 -6.782954548e-01 -6.892874630e-01 3.48 -7.401679812e-01 -6.730498449e-01 -6.603453367e-01 3.50 -7.613334125e-01 -6.677784836e-01 -6.332935477e-01 3.52 -7.812370739e-01 -6.626057843e-01 -6.083831017e-01 3.54 -7.993029456e-01 -6.577073986e-01 -5.861858575e-01 3.56 -8.149763202e-01 -6.532693192e-01 -5.673654442e-01 3.58 -8.277690247e-01 -6.494879992e-01 -5.526267436e-01 3.60 -8.377607443e-01 -6.465674340e-01 -5.416625871e-01 3.62 -8.452241424e-01 -6.446838259e-01 -5.328669632e-01 3.64 -8.504023801e-01 -6.439952088e-01 -5.265343087e-01 3.66 -8.535533978e-01 -6.447047488e-01 -5.229673296e-01 3.68 -8.549338780e-01 -6.469941177e-01 -5.224760208e-01 3.70 -8.547999839e-01 -6.510360796e-01 -5.253743144e-01 3.72 -8.534239856e-01 -6.569733825e-01 -5.319528694e-01 3.74 -8.510846268e-01 -6.648198038e-01 -5.422295787e-01 3.76 -8.480464030e-01 -6.745051597e-01 -5.558247991e-01 3.78 -8.445729422e-01 -6.859193455e-01 -5.722987614e-01 3.80 -8.409266243e-01 -6.989833932e-01 -5.912074118e-01 3.82 -8.373358542e-01 -7.133364953e-01 -6.120874990e-01 3.84 -8.339846742e-01 -7.283152267e-01 -6.344618775e-01 3.86 -8.310539627e-01 -7.437248542e-01 -6.578560560e-01 3.88 -8.287198460e-01 -7.593707183e-01 -6.817994001e-01 3.90 -8.270754846e-01 -7.750583392e-01 -7.058260328e-01 3.92 -8.261452629e-01 -7.905932632e-01 -7.294744085e-01 3.94 -8.259435866e-01 -8.057868735e-01 -7.522868637e-01 3.96 -8.264466439e-01 -8.204649406e-01 -7.738438281e-01 3.98 -8.276204974e-01 -8.344574847e-01 -7.938181157e-01 4.00 -8.294329646e-01 -8.476096660e-01 -8.118985846e-01 4.02 -8.318527673e-01 -8.597755627e-01 -8.277990792e-01 4.04 -8.348527450e-01 -8.708665619e-01 -8.413682332e-01 4.06 -8.384172883e-01 -8.808947749e-01 -8.527286661e-01 4.08 -8.425077988e-01 -8.898826332e-01 -8.620429387e-01 4.10 -8.470714182e-01 -8.978526431e-01 -8.694744219e-01 4.12 -8.520550271e-01 -9.048270731e-01 -8.751872533e-01 4.14 -8.574062338e-01 -9.108282446e-01 -8.793470864e-01 4.16 -8.630691929e-01 -9.158782778e-01 -8.821205642e-01 4.18 -8.689261389e-01 -9.199917398e-01 -8.836615959e-01 4.20 -8.748026191e-01 -9.231581289e-01 -8.841334402e-01 4.22 -8.805217980e-01 -9.253618670e-01 -8.837192857e-01 4.24 -8.859066243e-01 -9.265873205e-01 -8.825962140e-01 4.26 -8.907797794e-01 -9.268173781e-01 -8.809400531e-01 4.28 -8.949612631e-01 -9.260223451e-01 -8.789084405e-01 4.30 -8.982696101e-01 -9.241778477e-01 -8.766507049e-01 4.32 -9.005376151e-01 -9.213703803e-01 -8.743142962e-01 4.34 -9.016759672e-01 -9.177436527e-01 -8.720391710e-01 4.36 -9.016205541e-01 -9.134035597e-01 -8.699071663e-01 4.38 -9.003107442e-01 -9.084417086e-01 -8.679781536e-01 4.40 -8.976748790e-01 -9.029505064e-01 -8.663331992e-01 4.42 -8.936155627e-01 -8.970295679e-01 -8.647655744e-01 4.44 -8.880492419e-01 -8.908091305e-01 -8.632800291e-01 4.46 -8.811041802e-01 -8.844267407e-01 -8.619105204e-01 4.48 -8.730452823e-01 -8.780202723e-01 -8.606913348e-01 4.50 -8.641393185e-01 -8.717275063e-01 -8.596564729e-01 4.52 -8.546528867e-01 -8.656859679e-01 -8.588397474e-01 4.54 -8.448532729e-01 -8.600354658e-01 -8.582783473e-01 4.56 -8.350143480e-01 -8.549278890e-01 -8.580281177e-01 4.58 -8.253661853e-01 -8.504755032e-01 -8.581525004e-01 4.60 -8.160200128e-01 -8.467172307e-01 -8.587150905e-01 4.62 -8.070753604e-01 -8.436912485e-01 -8.597797369e-01 4.64 -7.986511727e-01 -8.414361748e-01 -8.614107573e-01 4.66 -7.908741111e-01 -8.399668404e-01 -8.636424945e-01 4.68 -7.838650455e-01 -8.392059780e-01 -8.664012312e-01 4.70 -7.777423440e-01 -8.390517013e-01 -8.695860161e-01 4.72 -7.726021989e-01 -8.394022887e-01 -8.730961137e-01 4.74 -7.683405862e-01 -8.401561335e-01 -8.768310398e-01 4.76 -7.647553770e-01 -8.412118110e-01 -8.806906866e-01 4.78 -7.616451223e-01 -8.424679928e-01 -8.845752238e-01 4.80 -7.588088714e-01 -8.438233503e-01 -8.883849654e-01 4.82 -7.560431029e-01 -8.451726183e-01 -8.920142631e-01 4.84 -7.532519771e-01 -8.463945463e-01 -8.953250970e-01 4.86 -7.504337422e-01 -8.473801614e-01 -8.981689285e-01 4.88 -7.475673424e-01 -8.479970184e-01 -9.003970985e-01 4.90 -7.446305930e-01 -8.481115690e-01 -9.018608963e-01 4.92 -7.416016257e-01 -8.476066238e-01 -9.024115219e-01 4.94 -7.384588092e-01 -8.463717015e-01 -9.019002769e-01 4.96 -7.351806015e-01 -8.443004930e-01 -9.001847585e-01 4.98 -7.317434038e-01 -8.413701085e-01 -8.972476686e-01 5.00 -7.281371095e-01 -8.376270948e-01 -8.931758475e-01 5.02 -7.244625957e-01 -8.331194727e-01 -8.880582398e-01 5.04 -7.208503189e-01 -8.278953291e-01 -8.819837610e-01 5.06 -7.174153797e-01 -8.220027308e-01 -8.750412316e-01 5.08 -7.141593844e-01 -8.154896908e-01 -8.673193593e-01 5.10 -7.106349069e-01 -8.084098924e-01 -8.589155774e-01 5.12 -7.068966958e-01 -8.008409382e-01 -8.499666281e-01 5.14 -7.030012511e-01 -7.929190718e-01 -8.406203803e-01 5.16 -6.990053744e-01 -7.847851328e-01 -8.310245892e-01 5.18 -6.949661353e-01 -7.765695388e-01 -8.213268865e-01 5.20 -6.909408029e-01 -7.684026784e-01 -8.116748579e-01 5.22 -6.869868189e-01 -7.604149740e-01 -8.022159687e-01 5.24 -6.831616467e-01 -7.527369461e-01 -7.930976061e-01 5.26 -6.795226848e-01 -7.454992580e-01 -7.844670640e-01 5.28 -6.761152261e-01 -7.388111932e-01 -7.764392624e-01 5.30 -6.729471729e-01 -7.327073210e-01 -7.690164686e-01 5.32 -6.700303189e-01 -7.272163751e-01 -7.621916464e-01 5.34 -6.673630653e-01 -7.223679256e-01 -7.559586184e-01 5.36 -6.649427051e-01 -7.181918913e-01 -7.503114372e-01 5.38 -6.627657946e-01 -7.147204577e-01 -7.452374435e-01 5.40 -6.608255634e-01 -7.116861260e-01 -7.406979405e-01 5.42 -6.591146994e-01 -7.089774850e-01 -7.366480066e-01 5.44 -6.576262951e-01 -7.065648291e-01 -7.330429725e-01 5.46 -6.563530067e-01 -7.044185152e-01 -7.298383111e-01 5.48 -6.552893903e-01 -7.025089814e-01 -7.269896566e-01 5.50 -6.544304625e-01 -7.008067299e-01 -7.244527685e-01 5.52 -6.537701798e-01 -6.992822857e-01 -7.221834594e-01 5.54 -6.533019947e-01 -6.979060269e-01 -7.201375598e-01 5.56 -6.530812678e-01 -6.966485746e-01 -7.182708289e-01 5.58 -6.530048062e-01 -6.954814948e-01 -7.165403253e-01 5.60 -6.530473743e-01 -6.943975641e-01 -7.149350294e-01 5.62 -6.531941712e-01 -6.933755256e-01 -7.134229740e-01 5.64 -6.534265841e-01 -6.923827211e-01 -7.119550993e-01 5.66 -6.537268340e-01 -6.913909049e-01 -7.104890151e-01 5.68 -6.540799062e-01 -6.903866412e-01 -7.090045074e-01 5.70 -6.544713398e-01 -6.893598173e-01 -7.074860032e-01 5.72 -6.548866453e-01 -6.883002241e-01 -7.059180117e-01 5.74 -6.553112628e-01 -6.871977128e-01 -7.042851797e-01 5.76 -6.557304554e-01 -6.860422148e-01 -7.025722691e-01 5.78 -6.561294452e-01 -6.848237348e-01 -7.007642084e-01 5.80 -6.564934662e-01 -6.835323503e-01 -6.988461099e-01 5.82 -6.568077706e-01 -6.821581968e-01 -6.968032394e-01 5.84 -6.570576321e-01 -6.806914195e-01 -6.946209303e-01 5.86 -6.572283568e-01 -6.791221857e-01 -6.922845829e-01 5.88 -6.573052872e-01 -6.774406347e-01 -6.897795629e-01 5.90 -6.572744892e-01 -6.756334282e-01 -6.870859872e-01 5.92 -6.571384715e-01 -6.737066419e-01 -6.842128310e-01 5.94 -6.569150504e-01 -6.717078047e-01 -6.812310008e-01 5.96 -6.566188305e-01 -6.696687074e-01 -6.781877922e-01 5.98 -6.562637537e-01 -6.676178010e-01 -6.751255325e-01 6.00 -6.558638158e-01 -6.655836105e-01 -6.720867263e-01