# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Han-S-Son-W-et-al--V-Fe # implementation = 2007--Mendelev-M-I--V-Fe--LAMMPS--ipr1 # composition = FeV3 # 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 3.145040202e+04 nan nan 0.88 2.884500463e+04 nan nan 0.90 2.646698305e+04 nan nan 0.92 2.429458374e+04 nan nan 0.94 2.230776441e+04 nan nan 0.96 2.048758033e+04 2.885914383e+04 3.203682726e+04 0.98 1.881734456e+04 2.667146433e+04 2.966283813e+04 1.00 1.728349084e+04 2.465795801e+04 2.748010292e+04 1.02 1.587310653e+04 2.280350802e+04 2.547034867e+04 1.04 1.457468593e+04 2.109365609e+04 2.361666883e+04 1.06 1.337771493e+04 1.951445061e+04 2.190448189e+04 1.08 1.227255071e+04 1.805307865e+04 2.032008525e+04 1.10 1.125070431e+04 1.669915124e+04 1.885161059e+04 1.12 1.030495176e+04 1.544384667e+04 1.748893185e+04 1.14 9.428409011e+03 1.427876933e+04 1.622314343e+04 1.16 8.614347023e+03 1.319630608e+04 1.504580523e+04 1.18 7.856290982e+03 1.218967567e+04 1.394871213e+04 1.20 7.148250140e+03 1.125272566e+04 1.292398124e+04 1.22 6.485720391e+03 1.037945712e+04 1.196399720e+04 1.24 5.865217714e+03 9.564002226e+03 1.106322057e+04 1.26 5.283382032e+03 8.800962133e+03 1.021782861e+04 1.28 4.736995583e+03 8.085918496e+03 9.424140262e+03 1.30 4.223371643e+03 7.415193756e+03 8.678633765e+03 1.32 3.740129363e+03 6.785785153e+03 7.977968839e+03 1.34 3.284948225e+03 6.194846332e+03 7.319156431e+03 1.36 2.855573741e+03 5.639620958e+03 6.699440896e+03 1.38 2.449850080e+03 5.117460309e+03 6.116212812e+03 1.40 2.065705999e+03 4.625767502e+03 5.566875747e+03 1.42 1.701397005e+03 4.162018570e+03 5.048888279e+03 1.44 1.369750025e+03 3.724001014e+03 4.559830481e+03 1.46 1.098833270e+03 3.309744947e+03 4.097673514e+03 1.48 8.806697071e+02 2.917340242e+03 3.660829367e+03 1.50 7.050132046e+02 2.545061435e+03 3.247768088e+03 1.52 5.636275437e+02 2.191419242e+03 2.857000298e+03 1.54 4.499222936e+02 1.855069650e+03 2.487071925e+03 1.56 3.585609329e+02 1.536656739e+03 2.136564899e+03 1.58 2.852116859e+02 1.259970137e+03 1.804113014e+03 1.60 2.263698531e+02 1.032044921e+03 1.494540056e+03 1.62 1.792074143e+02 8.444153684e+02 1.228529105e+03 1.64 1.414548855e+02 6.899184024e+02 1.009171054e+03 1.66 1.112806784e+02 5.627001486e+02 8.289115978e+02 1.68 8.720038649e+01 4.579552045e+02 6.806587094e+02 1.70 6.801409587e+01 3.718067095e+02 5.586500488e+02 1.72 5.274770618e+01 3.010931130e+02 4.581934587e+02 1.74 4.061815138e+01 2.431629058e+02 3.754512460e+02 1.76 3.100135351e+01 1.958154323e+02 3.072888919e+02 1.78 2.339727816e+01 1.572088992e+02 2.511286013e+02 1.80 1.740929195e+01 1.258032564e+02 2.048548250e+02 1.82 1.272156260e+01 1.003096673e+02 1.667333709e+02 1.84 9.067499248e+00 7.965636573e+01 1.353398543e+02 1.86 6.228179718e+00 6.295854166e+01 1.095027272e+02 1.88 4.026336929e+00 4.948910068e+01 8.827275203e+01 1.90 2.320032406e+00 3.864967741e+01 7.086950623e+01 1.92 9.978815027e-01 2.994846320e+01 5.663813597e+01 1.94 -2.796515326e-02 2.298000908e+01 4.502895413e+01 1.96 -8.265385949e-01 1.741128745e+01 3.558051316e+01 1.98 -1.452915722e+00 1.296983999e+01 2.790640161e+01 2.00 -1.953776635e+00 9.433231720e+00 2.168322453e+01 2.02 -2.365631509e+00 6.622395604e+00 1.664517725e+01 2.04 -2.716413461e+00 4.392116857e+00 1.257429523e+01 2.06 -3.026596406e+00 2.623768897e+00 9.290369905e+00 2.08 -3.308927815e+00 1.222717448e+00 6.644091543e+00 2.10 -3.570660005e+00 1.132131912e-01 4.511318717e+00 2.12 -3.814346765e+00 -7.674124023e-01 2.790750173e+00 2.14 -4.039331526e+00 -1.468433278e+00 1.400666433e+00 2.16 -4.244781642e+00 -2.027936045e+00 2.762761582e-01 2.18 -4.430561321e+00 -2.476381956e+00 -6.337741342e-01 2.20 -4.595585160e+00 -2.838124900e+00 -1.370182262e+00 2.22 -4.737608090e+00 -3.132489187e+00 -1.965965848e+00 2.24 -4.854996777e+00 -3.375800757e+00 -2.450403261e+00 2.26 -4.947503432e+00 -3.580763987e+00 -2.847590294e+00 2.28 -5.017557493e+00 -3.757187611e+00 -3.176434024e+00 2.30 -5.067909367e+00 -3.913064474e+00 -3.451629016e+00 2.32 -5.100284140e+00 -4.054584269e+00 -3.684329097e+00 2.34 -5.114488493e+00 -4.186331575e+00 -3.881931914e+00 2.36 -5.109289986e+00 -4.310949325e+00 -4.049308696e+00 2.38 -5.084341025e+00 -4.428477197e+00 -4.189418662e+00 2.40 -5.042298696e+00 -4.537836205e+00 -4.304331951e+00 2.42 -4.987886208e+00 -4.637619823e+00 -4.395832393e+00 2.44 -4.925304674e+00 -4.728001771e+00 -4.467994530e+00 2.46 -4.856043949e+00 -4.808660812e+00 -4.524726330e+00 2.48 -4.780772251e+00 -4.878555240e+00 -4.568876204e+00 2.50 -4.699754083e+00 -4.936234160e+00 -4.602167095e+00 2.52 -4.613495291e+00 -4.979973058e+00 -4.625578041e+00 2.54 -4.522414751e+00 -5.009377487e+00 -4.640666808e+00 2.56 -4.426689976e+00 -5.025058064e+00 -4.648767555e+00 2.58 -4.326251875e+00 -5.027594288e+00 -4.651172555e+00 2.60 -4.220834684e+00 -5.017701380e+00 -4.648689886e+00 2.62 -4.110331493e+00 -4.995988053e+00 -4.641768285e+00 2.64 -3.995298499e+00 -4.963296590e+00 -4.631537278e+00 2.66 -3.876295058e+00 -4.920723456e+00 -4.619375522e+00 2.68 -3.753708730e+00 -4.869394792e+00 -4.606639098e+00 2.70 -3.627815971e+00 -4.810435008e+00 -4.594654095e+00 2.72 -3.498866686e+00 -4.744945301e+00 -4.584224283e+00 2.74 -3.367282040e+00 -4.673260658e+00 -4.574233605e+00 2.76 -3.233737944e+00 -4.595702447e+00 -4.563250965e+00 2.78 -3.098939334e+00 -4.512844092e+00 -4.550004707e+00 2.80 -2.963573933e+00 -4.425203452e+00 -4.533350455e+00 2.82 -2.828263921e+00 -4.333190151e+00 -4.512234938e+00 2.84 -2.693407796e+00 -4.236753978e+00 -4.484994578e+00 2.86 -2.559330397e+00 -4.135702043e+00 -4.450055297e+00 2.88 -2.426299228e+00 -4.029780174e+00 -4.406095431e+00 2.90 -2.294657315e+00 -3.918586115e+00 -4.351844056e+00 2.92 -2.164931675e+00 -3.801970702e+00 -4.286499175e+00 2.94 -2.038011357e+00 -3.680926116e+00 -4.211024806e+00 2.96 -1.914834974e+00 -3.556718167e+00 -4.126862543e+00 2.98 -1.795965417e+00 -3.430593145e+00 -4.035495501e+00 3.00 -1.681707842e+00 -3.303773615e+00 -3.938436482e+00 3.02 -1.572308552e+00 -3.177343218e+00 -3.837089109e+00 3.04 -1.467863179e+00 -3.051899213e+00 -3.732344616e+00 3.06 -1.368414725e+00 -2.927810544e+00 -3.624980021e+00 3.08 -1.273984042e+00 -2.805315858e+00 -3.515680459e+00 3.10 -1.184566572e+00 -2.684599463e+00 -3.404694720e+00 3.12 -1.100125218e+00 -2.565783163e+00 -3.292098742e+00 3.14 -1.020577695e+00 -2.448901148e+00 -3.177943226e+00 3.16 -9.458004113e-01 -2.333919273e+00 -3.062301221e+00 3.18 -8.756266669e-01 -2.220736169e+00 -2.945177545e+00 3.20 -8.098315925e-01 -2.109175831e+00 -2.826495332e+00 3.22 -7.480926139e-01 -1.999083075e+00 -2.706218155e+00 3.24 -6.901343298e-01 -1.890657488e+00 -2.584769415e+00 3.26 -6.356791399e-01 -1.784189320e+00 -2.462693415e+00 3.28 -5.844259461e-01 -1.679962539e+00 -2.340532038e+00 3.30 -5.361763260e-01 -1.578254053e+00 -2.218824751e+00 3.32 -4.908005879e-01 -1.479303969e+00 -2.098065394e+00 3.34 -4.481651270e-01 -1.383228420e+00 -1.978573093e+00 3.36 -4.081331037e-01 -1.290105177e+00 -1.860625192e+00 3.38 -3.705646283e-01 -1.200001454e+00 -1.744498254e+00 3.40 -3.353037751e-01 -1.112960571e+00 -1.630466524e+00 3.42 -3.021193191e-01 -1.028979094e+00 -1.518801962e+00 3.44 -2.709066726e-01 -9.480330516e-01 -1.409774289e+00 3.46 -2.423832073e-01 -8.700816561e-01 -1.303651036e+00 3.48 -2.161250519e-01 -7.950724556e-01 -1.200694345e+00 3.50 -1.899306183e-01 -7.229936204e-01 -1.101136884e+00 3.52 -1.628815531e-01 -6.538270851e-01 -1.005159027e+00 3.54 -1.353768958e-01 -5.874512090e-01 -9.127931548e-01 3.56 -1.083542312e-01 -5.237164296e-01 -8.240333979e-01 3.58 -8.336857134e-02 -4.625442641e-01 -7.388724762e-01 3.60 -6.189259076e-02 -4.039347139e-01 -6.573016190e-01 3.62 -4.383368312e-02 -3.478830661e-01 -5.793110176e-01 3.64 -2.530454630e-02 -2.943735633e-01 -5.048897544e-01 3.66 -4.033575875e-03 -2.433886817e-01 -4.340269502e-01 3.68 2.059477469e-02 -1.949304459e-01 -3.667112347e-01 3.70 4.772001235e-02 -1.490050364e-01 -3.029312496e-01 3.72 7.476120801e-02 -1.054004368e-01 -2.426767537e-01 3.74 1.001482885e-01 -6.452879450e-02 -1.859407709e-01 3.76 1.232397417e-01 -2.753042874e-02 -1.327261941e-01 3.78 1.438515199e-01 7.077578893e-03 -8.232354097e-02 3.80 1.618683460e-01 4.081309640e-02 -3.693160642e-02 3.82 1.773166788e-01 7.547997239e-02 1.503669994e-03 3.84 1.903146380e-01 1.098847989e-01 4.001339429e-02 3.86 2.010175231e-01 1.436739395e-01 8.151011975e-02 3.88 2.095885441e-01 1.750510725e-01 1.239756076e-01 3.90 2.161872207e-01 2.025381658e-01 1.631458108e-01 3.92 2.209683591e-01 2.254214939e-01 1.971326429e-01 3.94 2.240918751e-01 2.431818793e-01 2.257158053e-01 3.96 2.257185867e-01 2.559661025e-01 2.489401414e-01 3.98 2.260121899e-01 2.643359698e-01 2.667519973e-01 4.00 2.251432948e-01 2.690778339e-01 2.798193940e-01 4.02 2.232598270e-01 2.709902696e-01 2.890736843e-01 4.04 2.203940724e-01 2.705154729e-01 2.950280612e-01 4.06 2.165552884e-01 2.680212696e-01 2.981547214e-01 4.08 2.117618547e-01 2.638842626e-01 2.989718339e-01 4.10 2.060428601e-01 2.584794571e-01 2.980027951e-01 4.12 1.994381142e-01 2.521522943e-01 2.957212875e-01 4.14 1.919981462e-01 2.451451190e-01 2.924355134e-01 4.16 1.837842093e-01 2.376747546e-01 2.884032620e-01 4.18 1.748682756e-01 2.299600779e-01 2.838749165e-01 4.20 1.653330385e-01 2.222199050e-01 2.790988616e-01 4.22 1.552719144e-01 2.146411726e-01 2.742799592e-01 4.24 1.447890384e-01 2.072891143e-01 2.694454797e-01 4.26 1.339992686e-01 2.001950123e-01 2.645808530e-01 4.28 1.230281830e-01 1.933704276e-01 2.596748486e-01 4.30 1.120120728e-01 1.868180091e-01 2.547195807e-01 4.32 1.010957728e-01 1.805393594e-01 2.497106486e-01 4.34 9.042298966e-02 1.745361412e-01 2.446487572e-01 4.36 8.013168753e-02 1.688111471e-01 2.395413230e-01 4.38 7.035395208e-02 1.633684021e-01 2.344026256e-01 4.40 6.120710270e-02 1.582131619e-01 2.292538062e-01 4.42 5.274525274e-02 1.533416512e-01 2.241074754e-01 4.44 4.498134116e-02 1.487102811e-01 2.189215389e-01 4.46 3.791854695e-02 1.442664325e-01 2.136453726e-01 4.48 3.155417282e-02 1.399587176e-01 2.082352144e-01 4.50 2.587964349e-02 1.357369784e-01 2.026541632e-01 4.52 2.088050488e-02 1.315518800e-01 1.968715680e-01 4.54 1.653642758e-02 1.273536929e-01 1.908612006e-01 4.56 1.282120258e-02 1.230935104e-01 1.846030834e-01 4.58 9.702744391e-03 1.187236555e-01 1.780840986e-01 4.60 7.143089475e-03 1.141986617e-01 1.712979926e-01 4.62 5.098397054e-03 1.094969143e-01 1.642453714e-01 4.64 3.518948297e-03 1.046224691e-01 1.569337037e-01 4.66 2.349147574e-03 9.958487852e-02 1.493773178e-01 4.68 1.527520849e-03 9.439827170e-02 1.415974076e-01 4.70 9.867169399e-04 8.908134863e-02 1.336220229e-01 4.72 6.535072235e-04 8.365738677e-02 1.254860802e-01 4.74 4.487850250e-04 7.815423627e-02 1.172313544e-01 4.76 3.006507783e-04 7.260432196e-02 1.089064829e-01 4.78 1.893311328e-04 6.704464299e-02 1.005669645e-01 4.80 1.095666317e-04 6.151677325e-02 9.227515987e-02 4.82 5.609812248e-05 5.606656571e-02 8.409984856e-02 4.84 2.366636092e-05 5.074090608e-02 7.611135912e-02 4.86 7.012243056e-06 4.558446836e-02 6.837670253e-02 4.88 8.765163180e-07 4.063941801e-02 6.095912701e-02 4.90 -8.035490473e-13 3.594541315e-02 5.391811973e-02 4.92 0.000000000e+00 3.153539728e-02 4.730309591e-02 4.94 0.000000000e+00 2.742298076e-02 4.113447114e-02 4.96 0.000000000e+00 2.361505875e-02 3.542258813e-02 4.98 0.000000000e+00 2.011602008e-02 3.017403012e-02 5.00 0.000000000e+00 1.692774454e-02 2.539161681e-02 5.02 0.000000000e+00 1.404960423e-02 2.107440635e-02 5.04 0.000000000e+00 1.147846474e-02 1.721769712e-02 5.06 0.000000000e+00 9.208682556e-03 1.381302383e-02 5.08 0.000000000e+00 7.232107007e-03 1.084816051e-02 5.10 0.000000000e+00 5.538079246e-03 8.307118869e-03 5.12 0.000000000e+00 4.113433212e-03 6.170149818e-03 5.14 0.000000000e+00 2.942494712e-03 4.413742068e-03 5.16 0.000000000e+00 2.007081626e-03 3.010622438e-03 5.18 0.000000000e+00 1.286504646e-03 1.929756969e-03 5.20 0.000000000e+00 7.575664145e-04 1.136349622e-03 5.22 0.000000000e+00 3.945613993e-04 5.918420990e-04 5.24 0.000000000e+00 1.692768780e-04 2.539153170e-04 5.26 0.000000000e+00 5.099205812e-05 7.648808718e-05 5.28 0.000000000e+00 6.478547649e-06 9.717821473e-06 5.30 0.000000000e+00 6.522388169e-11 1.189228114e-10 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