# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Ni # implementation = 2025--Ostovari-Moghaddam-A--Zr-Ni--LAMMPS--ipr1 # composition = NiZr3 # 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 3.370980934e+02 nan nan 0.92 3.198338708e+02 nan nan 0.94 3.033503803e+02 nan nan 0.96 2.876163801e+02 nan nan 0.98 2.726016985e+02 3.349227546e+02 nan 1.00 2.582771937e+02 3.186482757e+02 nan 1.02 2.446147191e+02 3.030907976e+02 2.902173725e+02 1.04 2.315870925e+02 2.882210810e+02 2.770050323e+02 1.06 2.191680681e+02 2.740109565e+02 2.644187231e+02 1.08 2.073323113e+02 2.604332941e+02 2.524191192e+02 1.10 1.960553747e+02 2.474619724e+02 2.409686277e+02 1.12 1.853136753e+02 2.350718485e+02 2.300319326e+02 1.14 1.750844731e+02 2.232387275e+02 2.195763431e+02 1.16 1.653458493e+02 2.119393336e+02 2.095719585e+02 1.18 1.560766859e+02 2.011512802e+02 1.999916818e+02 1.20 1.472566445e+02 1.908530420e+02 1.908111173e+02 1.22 1.388661464e+02 1.810239264e+02 1.820083856e+02 1.24 1.308863518e+02 1.716440460e+02 1.735638908e+02 1.26 1.232991398e+02 1.626942918e+02 1.654600641e+02 1.28 1.160870879e+02 1.541563065e+02 1.576811044e+02 1.30 1.092334523e+02 1.460124587e+02 1.502127304e+02 1.32 1.027221474e+02 1.382458181e+02 1.430419525e+02 1.34 9.653772647e+01 1.308401303e+02 1.361568691e+02 1.36 9.066536138e+01 1.237797933e+02 1.295464899e+02 1.38 8.509082346e+01 1.170498339e+02 1.232005859e+02 1.40 7.980046400e+01 1.106358853e+02 1.171095627e+02 1.42 7.478119526e+01 1.045241645e+02 1.112643578e+02 1.44 7.002047162e+01 9.870145159e+01 1.056563558e+02 1.46 6.550627108e+01 9.315506837e+01 1.002773214e+02 1.48 6.122707712e+01 8.787285841e+01 9.511934580e+01 1.50 5.717186085e+01 8.284316737e+01 9.017480494e+01 1.52 5.333006350e+01 7.805482413e+01 8.543632720e+01 1.54 4.969157940e+01 7.349712231e+01 8.089676850e+01 1.56 4.624673921e+01 6.915980256e+01 7.654919345e+01 1.58 4.298629366e+01 6.503303530e+01 7.238686131e+01 1.60 3.990139769e+01 6.110740412e+01 6.840321539e+01 1.62 3.698359492e+01 5.737388962e+01 6.459187526e+01 1.64 3.422480268e+01 5.382385393e+01 6.094663109e+01 1.66 3.161729734e+01 5.044902567e+01 5.746143930e+01 1.68 2.915370018e+01 4.724148542e+01 5.413041947e+01 1.70 2.682696362e+01 4.419365180e+01 5.094785179e+01 1.72 2.463035785e+01 4.129826786e+01 4.790817515e+01 1.74 2.255745801e+01 3.854838818e+01 4.500598535e+01 1.76 2.060213163e+01 3.593736625e+01 4.223603356e+01 1.78 1.875852663e+01 3.345884238e+01 3.959322472e+01 1.80 1.702105962e+01 3.110673204e+01 3.707261599e+01 1.82 1.538440466e+01 2.887521467e+01 3.466941498e+01 1.84 1.384348241e+01 2.675872284e+01 3.237897796e+01 1.86 1.239344966e+01 2.475193186e+01 3.019680792e+01 1.88 1.102968924e+01 2.284974973e+01 2.811855236e+01 1.90 9.747800301e+00 2.104730757e+01 2.614000112e+01 1.92 8.543588967e+00 1.933995029e+01 2.425708390e+01 1.94 7.413059336e+00 1.772322773e+01 2.246586773e+01 1.96 6.352404820e+00 1.619288606e+01 2.076255430e+01 1.98 5.357999828e+00 1.474485956e+01 1.914347719e+01 2.00 4.426391765e+00 1.337526269e+01 1.760509899e+01 2.02 3.554293363e+00 1.208038251e+01 1.614400833e+01 2.04 2.738575296e+00 1.085667136e+01 1.475691689e+01 2.06 1.976259111e+00 9.700739868e+00 1.344065631e+01 2.08 1.264510433e+00 8.609350184e+00 1.219217511e+01 2.10 6.006324595e-01 7.579409540e+00 1.100853550e+01 2.12 -1.794029016e-02 6.607964034e+00 9.886910310e+00 2.14 -5.936479546e-01 5.692192683e+00 8.824579773e+00 2.16 -1.128811065e+00 4.829401698e+00 7.818928410e+00 2.18 -1.625636039e+00 4.017019014e+00 6.867441903e+00 2.20 -2.086220438e+00 3.252589029e+00 5.967703982e+00 2.22 -2.512558006e+00 2.533767555e+00 5.117393341e+00 2.24 -2.906543485e+00 1.858316997e+00 4.314280619e+00 2.26 -3.269977230e+00 1.224101706e+00 3.556225384e+00 2.28 -3.604569617e+00 6.290835422e-01 2.841173190e+00 2.30 -3.911945267e+00 7.131761609e-02 2.167152686e+00 2.32 -4.193647074e+00 -4.510517963e-01 1.532272757e+00 2.34 -4.451140065e+00 -9.397951594e-01 9.347197494e-01 2.36 -4.685815088e+00 -1.396601424e+00 3.727547468e-01 2.38 -4.898992326e+00 -1.823081622e+00 -1.552891030e-01 2.40 -5.091924671e+00 -2.220772296e+00 -6.510091746e-01 2.42 -5.265800933e+00 -2.591138796e+00 -1.115935904e+00 2.44 -5.421748907e+00 -2.935578434e+00 -1.551535256e+00 2.46 -5.560838310e+00 -3.255423493e+00 -1.959211118e+00 2.48 -5.684083572e+00 -3.551944127e+00 -2.340307636e+00 2.50 -5.792446510e+00 -3.826351124e+00 -2.696111483e+00 2.52 -5.886838873e+00 -4.079798549e+00 -3.027854044e+00 2.54 -5.968124777e+00 -4.313386285e+00 -3.336713562e+00 2.56 -6.037123022e+00 -4.528162452e+00 -3.623817192e+00 2.58 -6.094609303e+00 -4.725125733e+00 -3.890243003e+00 2.60 -6.141318322e+00 -4.905227591e+00 -4.137021914e+00 2.62 -6.177945801e+00 -5.069374391e+00 -4.365139559e+00 2.64 -6.205150394e+00 -5.218429436e+00 -4.575538102e+00 2.66 -6.223555523e+00 -5.353214910e+00 -4.769117979e+00 2.68 -6.233751114e+00 -5.474513733e+00 -4.946739583e+00 2.70 -6.236295264e+00 -5.583071343e+00 -5.109224893e+00 2.72 -6.231715817e+00 -5.679597393e+00 -5.257359044e+00 2.74 -6.220511877e+00 -5.764767377e+00 -5.391891837e+00 2.76 -6.203155240e+00 -5.839224186e+00 -5.513539202e+00 2.78 -6.180091766e+00 -5.903579591e+00 -5.622984595e+00 2.80 -6.151742679e+00 -5.958415665e+00 -5.720880359e+00 2.82 -6.118505808e+00 -6.004286141e+00 -5.807849020e+00 2.84 -6.080756769e+00 -6.041717708e+00 -5.884484543e+00 2.86 -6.038850089e+00 -6.071211250e+00 -5.951353536e+00 2.88 -5.993120277e+00 -6.093243039e+00 -6.008996411e+00 2.90 -5.943882842e+00 -6.108265855e+00 -6.057928494e+00 2.92 -5.891435263e+00 -6.116710080e+00 -6.098641103e+00 2.94 -5.836057914e+00 -6.118984726e+00 -6.131602571e+00 2.96 -5.778014937e+00 -6.115478424e+00 -6.157259234e+00 2.98 -5.717555081e+00 -6.106560366e+00 -6.176036386e+00 3.00 -5.654912496e+00 -6.092581213e+00 -6.188339187e+00 3.02 -5.590307488e+00 -6.073873947e+00 -6.194553535e+00 3.04 -5.523947238e+00 -6.050754702e+00 -6.195046911e+00 3.06 -5.456026484e+00 -6.023523544e+00 -6.190169181e+00 3.08 -5.386728174e+00 -5.992465224e+00 -6.180253369e+00 3.10 -5.316224082e+00 -5.957849895e+00 -6.165616398e+00 3.12 -5.244675394e+00 -5.919933794e+00 -6.146559802e+00 3.14 -5.172233269e+00 -5.878959896e+00 -6.123370406e+00 3.16 -5.099039368e+00 -5.835158542e+00 -6.096320978e+00 3.18 -5.025226358e+00 -5.788748026e+00 -6.065670856e+00 3.20 -4.950918394e+00 -5.739935172e+00 -6.031666548e+00 3.22 -4.876231569e+00 -5.688915874e+00 -5.994542304e+00 3.24 -4.801274352e+00 -5.635875611e+00 -5.954520670e+00 3.26 -4.726147995e+00 -5.580989947e+00 -5.911813011e+00 3.28 -4.650946927e+00 -5.524424998e+00 -5.866620017e+00 3.30 -4.575759121e+00 -5.466337887e+00 -5.819132189e+00 3.32 -4.500666447e+00 -5.406877172e+00 -5.769530296e+00 3.34 -4.425745007e+00 -5.346183254e+00 -5.717985824e+00 3.36 -4.351065452e+00 -5.284388774e+00 -5.664661394e+00 3.38 -4.276693285e+00 -5.221618981e+00 -5.609711170e+00 3.40 -4.202689143e+00 -5.157992094e+00 -5.553281250e+00 3.42 -4.129109070e+00 -5.093619636e+00 -5.495510032e+00 3.44 -4.056004777e+00 -5.028606766e+00 -5.436528571e+00 3.46 -3.983423883e+00 -4.963052581e+00 -5.376460921e+00 3.48 -3.911410149e+00 -4.897050416e+00 -5.315424457e+00 3.50 -3.840003696e+00 -4.830688125e+00 -5.253530187e+00 3.52 -3.769241215e+00 -4.764048348e+00 -5.190883048e+00 3.54 -3.699156166e+00 -4.697208771e+00 -5.127582193e+00 3.56 -3.629778961e+00 -4.630242365e+00 -5.063721258e+00 3.58 -3.561137149e+00 -4.563217624e+00 -4.999388625e+00 3.60 -3.493255576e+00 -4.496198786e+00 -4.934667669e+00 3.62 -3.426156554e+00 -4.429246041e+00 -4.869636996e+00 3.64 -3.359860004e+00 -4.362415740e+00 -4.804370668e+00 3.66 -3.294383606e+00 -4.295760583e+00 -4.738938420e+00 3.68 -3.229742932e+00 -4.229329802e+00 -4.673405868e+00 3.70 -3.165951574e+00 -4.163169341e+00 -4.607834707e+00 3.72 -3.103021268e+00 -4.097322017e+00 -4.542282896e+00 3.74 -3.040962010e+00 -4.031827683e+00 -4.476804844e+00 3.76 -2.979782164e+00 -3.966723380e+00 -4.411451577e+00 3.78 -2.919488564e+00 -3.902043476e+00 -4.346270907e+00 3.80 -2.860086617e+00 -3.837819813e+00 -4.281307586e+00 3.82 -2.801580390e+00 -3.774081829e+00 -4.216603457e+00 3.84 -2.743972704e+00 -3.710856689e+00 -4.152197597e+00 3.86 -2.687265209e+00 -3.648169402e+00 -4.088126456e+00 3.88 -2.631458472e+00 -3.586042934e+00 -4.024423982e+00 3.90 -2.576552044e+00 -3.524498317e+00 -3.961121753e+00 3.92 -2.522544533e+00 -3.463554753e+00 -3.898249090e+00 3.94 -2.469433670e+00 -3.403229710e+00 -3.835833174e+00 3.96 -2.417216373e+00 -3.343539015e+00 -3.773899151e+00 3.98 -2.365888805e+00 -3.284496946e+00 -3.712470238e+00 4.00 -2.315446428e+00 -3.226116315e+00 -3.651567823e+00 4.02 -2.263879278e+00 -3.168408547e+00 -3.591211554e+00 4.04 -2.182233659e+00 -3.111383760e+00 -3.531419434e+00 4.06 -1.956208129e+00 -3.055050834e+00 -3.472207903e+00 4.08 -1.199720690e+00 -2.999417487e+00 -3.413591921e+00 4.10 -1.136536744e+00 -2.944490332e+00 -3.355585046e+00 4.12 -1.106828412e+00 -2.890274949e+00 -3.298199508e+00 4.14 -1.077714237e+00 -2.836775940e+00 -3.241446281e+00 4.16 -1.049186349e+00 -2.783996986e+00 -3.185335147e+00 4.18 -1.021236797e+00 -2.731940902e+00 -3.129874765e+00 4.20 -9.938575726e-01 -2.680609690e+00 -3.075072727e+00 4.22 -9.670406138e-01 -2.630004586e+00 -3.020935623e+00 4.24 -9.407778223e-01 -2.580126108e+00 -2.967469090e+00 4.26 -9.150610726e-01 -2.530711239e+00 -2.914677870e+00 4.28 -8.898822231e-01 -2.476393810e+00 -2.862565856e+00 4.30 -8.652331252e-01 -2.397277152e+00 -2.811136146e+00 4.32 -8.411056323e-01 -2.258315644e+00 -2.760391084e+00 4.34 -8.174916085e-01 -2.179643851e+00 -2.710332304e+00 4.36 -7.943829356e-01 -2.140331858e+00 -2.660960776e+00 4.38 -7.717715207e-01 -2.101578091e+00 -2.612276839e+00 4.40 -7.502060727e-01 -2.063380883e+00 -2.564280244e+00 4.42 -7.396430722e-01 -2.025738223e+00 -2.516970189e+00 4.44 -7.523218723e-01 -1.988647780e+00 -2.470345350e+00 4.46 -6.503370926e-01 -1.952106922e+00 -2.424403915e+00 4.48 -4.703445213e-01 -1.916112737e+00 -2.379143619e+00 4.50 -4.621049644e-01 -1.880662050e+00 -2.334561767e+00 4.52 -4.539870885e-01 -1.845751444e+00 -2.290655265e+00 4.54 -4.459902651e-01 -1.811377275e+00 -2.247420647e+00 4.56 -4.381138070e-01 -1.777535688e+00 -2.204854101e+00 4.58 -4.303569727e-01 -1.744222635e+00 -2.162951488e+00 4.60 -4.227189691e-01 -1.711433886e+00 -2.121708372e+00 4.62 -4.151989556e-01 -1.679165047e+00 -2.081120036e+00 4.64 -4.077960475e-01 -1.647411571e+00 -2.041181506e+00 4.66 -4.005093183e-01 -1.616168768e+00 -2.001887569e+00 4.68 -3.933378037e-01 -1.585431824e+00 -1.963232791e+00 4.70 -3.862805038e-01 -1.555195804e+00 -1.925211536e+00 4.72 -3.793363862e-01 -1.525455671e+00 -1.887817982e+00 4.74 -3.725043884e-01 -1.496206288e+00 -1.851046136e+00 4.76 -3.657834204e-01 -1.467442434e+00 -1.814889853e+00 4.78 -3.591723670e-01 -1.439158810e+00 -1.779342843e+00 4.80 -3.526700902e-01 -1.411350050e+00 -1.744398692e+00 4.82 -3.462754312e-01 -1.384010725e+00 -1.710050871e+00 4.84 -3.399872126e-01 -1.357135355e+00 -1.676292746e+00 4.86 -3.338042402e-01 -1.330718415e+00 -1.643117596e+00 4.88 -3.277253050e-01 -1.304754341e+00 -1.610518617e+00 4.90 -3.217491848e-01 -1.279237538e+00 -1.578488936e+00 4.92 -3.150782763e-01 -1.252098780e+00 -1.545068305e+00 4.94 -2.976927342e-01 -1.196926299e+00 -1.484932208e+00 4.96 -2.444564225e-01 -1.037327156e+00 -1.316690708e+00 4.98 -1.281027550e-01 -6.253163944e-01 -8.360897537e-01 5.00 -2.843444620e-22 -1.027001959e-21 -1.075936341e-21 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