# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1 # composition = Ni3V # 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 3.936221852e+02 nan nan 0.92 3.658363580e+02 nan nan 0.94 3.398742682e+02 nan nan 0.96 3.156214893e+02 nan nan 0.98 2.929705166e+02 4.056435515e+02 nan 1.00 2.718203634e+02 3.790835430e+02 nan 1.02 2.520761801e+02 3.541370092e+02 3.630577474e+02 1.04 2.336488941e+02 3.307105685e+02 3.402998795e+02 1.06 2.164548707e+02 3.087160221e+02 3.188544643e+02 1.08 2.004155925e+02 2.880700804e+02 2.986499027e+02 1.10 1.854573571e+02 2.686941005e+02 2.796183146e+02 1.12 1.715109922e+02 2.505138386e+02 2.616953565e+02 1.14 1.585115866e+02 2.334592147e+02 2.448200466e+02 1.16 1.463982370e+02 2.174640885e+02 2.289345976e+02 1.18 1.351138086e+02 2.024660474e+02 2.139842581e+02 1.20 1.246047103e+02 1.884062050e+02 1.999171612e+02 1.22 1.148206821e+02 1.752290100e+02 1.866841795e+02 1.24 1.057145953e+02 1.628820651e+02 1.742387877e+02 1.26 9.724226399e+01 1.513159550e+02 1.625369318e+02 1.28 8.936226762e+01 1.404840836e+02 1.515369032e+02 1.30 8.203578370e+01 1.303425195e+02 1.411992208e+02 1.32 7.522643058e+01 1.208498496e+02 1.314865171e+02 1.34 6.890011906e+01 1.119670406e+02 1.223634304e+02 1.36 6.302491307e+01 1.036573071e+02 1.137965024e+02 1.38 5.757089822e+01 9.588598797e+01 1.057540802e+02 1.40 5.251005831e+01 8.862042761e+01 9.820622373e+01 1.42 4.781615901e+01 8.182986501e+01 9.112461725e+01 1.44 4.346463849e+01 7.548532775e+01 8.448248509e+01 1.46 3.943250453e+01 6.955953217e+01 7.825451198e+01 1.48 3.569823771e+01 6.402678865e+01 7.241676696e+01 1.50 3.224170043e+01 5.886291203e+01 6.694663106e+01 1.52 2.904405130e+01 5.404513699e+01 6.182272882e+01 1.54 2.608766476e+01 4.955203786e+01 5.702486295e+01 1.56 2.335605535e+01 4.536345275e+01 5.253395232e+01 1.58 2.083380675e+01 4.146041203e+01 4.833197322e+01 1.60 1.850650491e+01 3.782507041e+01 4.440190334e+01 1.62 1.636067533e+01 3.444064295e+01 4.072766866e+01 1.64 1.438372409e+01 3.129134452e+01 3.729409316e+01 1.66 1.256388247e+01 2.836233252e+01 3.408685082e+01 1.68 1.089015495e+01 2.563965283e+01 3.109242028e+01 1.70 9.352270351e+00 2.311018874e+01 2.829804172e+01 1.72 7.940635992e+00 2.076161262e+01 2.569167592e+01 1.74 6.646294609e+00 1.858234040e+01 2.326196551e+01 1.76 5.460883962e+00 1.656148848e+01 2.099819810e+01 1.78 4.376598885e+00 1.468883308e+01 1.889027139e+01 1.80 3.386155707e+00 1.295477189e+01 1.692866010e+01 1.82 2.482758839e+00 1.135028778e+01 1.510438451e+01 1.84 1.660069441e+00 9.866914627e+00 1.340898072e+01 1.86 9.121760365e-01 8.496705074e+00 1.183447248e+01 1.88 2.335669334e-01 7.232200015e+00 1.037334440e+01 1.90 -3.808956194e-01 6.066399894e+00 9.018516636e+00 1.92 -9.359996789e-01 4.992737593e+00 7.763320904e+00 1.94 -1.436206331e+00 4.005052848e+00 6.601477693e+00 1.96 -1.885670997e+00 3.097568154e+00 5.527074775e+00 1.98 -2.288263395e+00 2.264866015e+00 4.534546774e+00 2.00 -2.647586256e+00 1.501867488e+00 3.618655843e+00 2.02 -2.966992853e+00 8.038120010e-01 2.774473407e+00 2.04 -3.249603428e+00 1.662382700e-01 1.997362813e+00 2.06 -3.498320579e+00 -4.150336488e-01 1.282962951e+00 2.08 -3.715843665e+00 -9.439192731e-01 6.271727640e-01 2.10 -3.904682309e+00 -1.424085662e+00 2.613653508e-02 2.12 -4.067169028e+00 -1.858966424e+00 -5.237699731e-01 2.14 -4.205471063e+00 -2.251775870e+00 -1.025952659e+00 2.16 -4.321601456e+00 -2.605522358e+00 -1.483611525e+00 2.18 -4.417429409e+00 -2.923020827e+00 -1.899752406e+00 2.20 -4.494689986e+00 -3.206904634e+00 -2.277198096e+00 2.22 -4.554993188e+00 -3.459636687e+00 -2.618598856e+00 2.24 -4.599832440e+00 -3.683519906e+00 -2.926442332e+00 2.26 -4.630592535e+00 -3.880707108e+00 -3.203062960e+00 2.28 -4.648557062e+00 -4.053210281e+00 -3.450650831e+00 2.30 -4.654915349e+00 -4.202909317e+00 -3.671260066e+00 2.32 -4.650768963e+00 -4.331560247e+00 -3.866816756e+00 2.34 -4.637137779e+00 -4.440802969e+00 -4.039126426e+00 2.36 -4.614965660e+00 -4.532168523e+00 -4.189881111e+00 2.38 -4.585125759e+00 -4.607085948e+00 -4.320666036e+00 2.40 -4.548425486e+00 -4.666888713e+00 -4.432965905e+00 2.42 -4.505611137e+00 -4.712820778e+00 -4.528170860e+00 2.44 -4.457372231e+00 -4.746042297e+00 -4.607582103e+00 2.46 -4.404345553e+00 -4.767634966e+00 -4.672417184e+00 2.48 -4.347118943e+00 -4.778607070e+00 -4.723815016e+00 2.50 -4.286234830e+00 -4.779898220e+00 -4.762840592e+00 2.52 -4.222193531e+00 -4.772383805e+00 -4.790489439e+00 2.54 -4.155456345e+00 -4.756879189e+00 -4.807691821e+00 2.56 -4.086448436e+00 -4.734143651e+00 -4.815316702e+00 2.58 -4.015561532e+00 -4.704884084e+00 -4.814175482e+00 2.60 -3.943156446e+00 -4.669758492e+00 -4.805025527e+00 2.62 -3.869565438e+00 -4.629379260e+00 -4.788573484e+00 2.64 -3.795094420e+00 -4.584316241e+00 -4.765478419e+00 2.66 -3.720025024e+00 -4.535099656e+00 -4.736354771e+00 2.68 -3.644616533e+00 -4.482222819e+00 -4.701775132e+00 2.70 -3.569107693e+00 -4.426144701e+00 -4.662272872e+00 2.72 -3.493718410e+00 -4.367292345e+00 -4.618344611e+00 2.74 -3.418651337e+00 -4.306063117e+00 -4.570452546e+00 2.76 -3.344093366e+00 -4.242826838e+00 -4.519026652e+00 2.78 -3.270217016e+00 -4.177927764e+00 -4.464466743e+00 2.80 -3.197181742e+00 -4.111686440e+00 -4.407144421e+00 2.82 -3.125135150e+00 -4.044401424e+00 -4.347404920e+00 2.84 -3.054214132e+00 -3.976350876e+00 -4.285568824e+00 2.86 -2.984545912e+00 -3.907794012e+00 -4.221933705e+00 2.88 -2.916249015e+00 -3.838972422e+00 -4.156775658e+00 2.90 -2.849434137e+00 -3.770111232e+00 -4.090350743e+00 2.92 -2.784204931e+00 -3.701420107e+00 -4.022896358e+00 2.94 -2.720658679e+00 -3.633094074e+00 -3.954632518e+00 2.96 -2.658886852e+00 -3.565314144e+00 -3.885763069e+00 2.98 -2.598975532e+00 -3.498247719e+00 -3.816476838e+00 3.00 -2.541005675e+00 -3.432048743e+00 -3.746948705e+00 3.02 -2.485053190e+00 -3.366857595e+00 -3.677340622e+00 3.04 -2.431188799e+00 -3.302800684e+00 -3.607802581e+00 3.06 -2.379477643e+00 -3.239989747e+00 -3.538473511e+00 3.08 -2.329978584e+00 -3.178520852e+00 -3.469482139e+00 3.10 -2.282743175e+00 -3.118473127e+00 -3.400947799e+00 3.12 -2.237814238e+00 -3.059907283e+00 -3.332981186e+00 3.14 -2.195224030e+00 -3.002864039e+00 -3.265685078e+00 3.16 -2.154991971e+00 -2.947362582e+00 -3.199155003e+00 3.18 -2.117121938e+00 -2.893399303e+00 -3.133479876e+00 3.20 -2.081599173e+00 -2.840947033e+00 -3.068742575e+00 3.22 -2.048386886e+00 -2.789955097e+00 -3.005020490e+00 3.24 -2.017422739e+00 -2.740350468e+00 -2.942386019e+00 3.26 -1.988615417e+00 -2.692040279e+00 -2.880907010e+00 3.28 -1.961841639e+00 -2.644915843e+00 -2.820647156e+00 3.30 -1.936943994e+00 -2.598858190e+00 -2.761666329e+00 3.32 -1.913730071e+00 -2.553744918e+00 -2.704020844e+00 3.34 -1.891973363e+00 -2.509457933e+00 -2.647763650e+00 3.36 -1.871416361e+00 -2.465891458e+00 -2.592944425e+00 3.38 -1.851776166e+00 -2.422959557e+00 -2.539609576e+00 3.40 -1.832752685e+00 -2.380602379e+00 -2.487802120e+00 3.42 -1.814039220e+00 -2.338790419e+00 -2.437561420e+00 3.44 -1.795334912e+00 -2.297526301e+00 -2.388922773e+00 3.46 -1.776358159e+00 -2.256843876e+00 -2.341916822e+00 3.48 -1.756859903e+00 -2.216804740e+00 -2.296545461e+00 3.50 -1.736635520e+00 -2.177492561e+00 -2.252269025e+00 3.52 -1.715534120e+00 -2.139005838e+00 -2.207837241e+00 3.54 -1.693464298e+00 -2.101449807e+00 -2.165718673e+00 3.56 -1.670395755e+00 -2.064928226e+00 -2.127291392e+00 3.58 -1.646356703e+00 -2.029535675e+00 -2.090517432e+00 3.60 -1.621427415e+00 -1.995350894e+00 -2.055361054e+00 3.62 -1.595730746e+00 -1.962431466e+00 -2.021769935e+00 3.64 -1.569420655e+00 -1.930810020e+00 -1.989673211e+00 3.66 -1.542669929e+00 -1.900491965e+00 -1.958979746e+00 3.68 -1.515658232e+00 -1.871454678e+00 -1.929576798e+00 3.70 -1.488561410e+00 -1.843647997e+00 -1.901329303e+00 3.72 -1.461542761e+00 -1.816995854e+00 -1.874079975e+00 3.74 -1.434746641e+00 -1.791398897e+00 -1.847650471e+00 3.76 -1.408294504e+00 -1.766737967e+00 -1.821843759e+00 3.78 -1.382283224e+00 -1.742878314e+00 -1.796447813e+00 3.80 -1.356785344e+00 -1.719674443e+00 -1.771240639e+00 3.82 -1.331850818e+00 -1.696975454e+00 -1.745996508e+00 3.84 -1.307509724e+00 -1.674630713e+00 -1.720493134e+00 3.86 -1.283775500e+00 -1.652495607e+00 -1.694519393e+00 3.88 -1.260648282e+00 -1.630437109e+00 -1.667883090e+00 3.90 -1.238118054e+00 -1.608338827e+00 -1.640418191e+00 3.92 -1.216167408e+00 -1.586105194e+00 -1.611990949e+00 3.94 -1.194773828e+00 -1.563664523e+00 -1.582504444e+00 3.96 -1.173911483e+00 -1.540970691e+00 -1.551901140e+00 3.98 -1.153552583e+00 -1.518003362e+00 -1.520163285e+00 4.00 -1.133668366e+00 -1.494766763e+00 -1.487311183e+00 4.02 -1.114982046e+00 -1.471287158e+00 -1.453399517e+00 4.04 -1.106555577e+00 -1.447609276e+00 -1.418512117e+00 4.06 -1.097172990e+00 -1.423792022e+00 -1.382755669e+00 4.08 -9.986414961e-01 -1.399903826e+00 -1.346252872e+00 4.10 -9.744121452e-01 -1.376017998e+00 -1.309135618e+00 4.12 -9.539140930e-01 -1.352208386e+00 -1.271538630e+00 4.14 -9.338666110e-01 -1.328545617e+00 -1.233593961e+00 4.16 -9.142601562e-01 -1.305094069e+00 -1.195426602e+00 4.18 -8.950853065e-01 -1.281909676e+00 -1.157151323e+00 4.20 -8.763327687e-01 -1.259038580e+00 -1.118870781e+00 4.22 -8.579933844e-01 -1.236516565e+00 -1.080674785e+00 4.24 -8.400581351e-01 -1.214369183e+00 -1.042640578e+00 4.26 -8.225181458e-01 -1.192451323e+00 -1.004833904e+00 4.28 -8.053646887e-01 -1.167480584e+00 -9.673106380e-01 4.30 -7.885891855e-01 -1.128129748e+00 -9.301187405e-01 4.32 -7.721832096e-01 -1.052297814e+00 -8.933003245e-01 4.34 -7.561384874e-01 -1.008874024e+00 -8.568936618e-01 4.36 -7.404468997e-01 -9.891829890e-01 -8.209349936e-01 4.38 -7.251004819e-01 -9.698129284e-01 -7.854600554e-01 4.40 -7.092790888e-01 -9.507704909e-01 -7.505052695e-01 4.42 -6.784457610e-01 -9.320599621e-01 -7.161085879e-01 4.44 -5.927475416e-01 -9.136837208e-01 -6.823099950e-01 4.46 -3.743614781e-01 -8.956425983e-01 -6.491516967e-01 4.48 -1.756740369e-01 -8.779361583e-01 -6.166780271e-01 4.50 -1.720183379e-01 -8.605629197e-01 -5.849351115e-01 4.52 -1.684359347e-01 -8.435205368e-01 -5.539703220e-01 4.54 -1.649254149e-01 -8.268059502e-01 -5.238315612e-01 4.56 -1.614853930e-01 -8.104155153e-01 -4.945664095e-01 4.58 -1.581145096e-01 -7.943451157e-01 -4.662211705e-01 4.60 -1.548114316e-01 -7.785902621e-01 -4.388398510e-01 4.62 -1.515748510e-01 -7.631461790e-01 -4.124631128e-01 4.64 -1.484034847e-01 -7.480078797e-01 -3.871272366e-01 4.66 -1.452960739e-01 -7.331702304e-01 -3.628631374e-01 4.68 -1.422513840e-01 -7.186280033e-01 -3.396954727e-01 4.70 -1.392682035e-01 -7.043759198e-01 -3.176418812e-01 4.72 -1.363453440e-01 -6.904086852e-01 -2.967123859e-01 4.74 -1.334816397e-01 -6.767210152e-01 -2.769089898e-01 4.76 -1.306759467e-01 -6.633076566e-01 -2.582254828e-01 4.78 -1.279271428e-01 -6.501634023e-01 -2.406474725e-01 4.80 -1.252341269e-01 -6.372831019e-01 -2.241526364e-01 4.82 -1.225958189e-01 -6.246616697e-01 -2.087111879e-01 4.84 -1.200111588e-01 -6.122940896e-01 -1.942865358e-01 4.86 -1.174791066e-01 -6.001754193e-01 -1.808361088e-01 4.88 -1.149986419e-01 -5.883007916e-01 -1.683123124e-01 4.90 -1.125687634e-01 -5.766654167e-01 -1.566635779e-01 4.92 -1.099535211e-01 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