# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Y # implementation = 2015--Kim-K-H--Mg-Y--LAMMPS--ipr1 # composition = MgY3 # 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 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 1.382851354e+02 nan nan 1.06 1.325163622e+02 nan nan 1.08 1.269583538e+02 nan nan 1.10 1.216040868e+02 nan nan 1.12 1.164467516e+02 1.433232830e+02 nan 1.14 1.114797463e+02 1.377600672e+02 nan 1.16 1.066966714e+02 1.323854647e+02 1.436923261e+02 1.18 1.020913242e+02 1.271937257e+02 1.383542647e+02 1.20 9.765769365e+01 1.221792533e+02 1.331895724e+02 1.22 9.338995481e+01 1.173366000e+02 1.281931339e+02 1.24 8.928246405e+01 1.126604651e+02 1.233599702e+02 1.26 8.532975378e+01 1.081456915e+02 1.186852362e+02 1.28 8.152652767e+01 1.037872630e+02 1.141642173e+02 1.30 7.786765576e+01 9.958030090e+01 1.097923263e+02 1.32 7.434816976e+01 9.552006143e+01 1.055651004e+02 1.34 7.096325851e+01 9.160193260e+01 1.014781985e+02 1.36 6.770826344e+01 8.782143138e+01 9.752739790e+01 1.38 6.457867422e+01 8.417420072e+01 9.370859166e+01 1.40 6.157012445e+01 8.065600676e+01 9.001778583e+01 1.42 5.867838752e+01 7.726273591e+01 8.645109665e+01 1.44 5.589937253e+01 7.399039210e+01 8.300474785e+01 1.46 5.322912030e+01 7.083509396e+01 7.967506803e+01 1.48 5.066379954e+01 6.779307211e+01 7.645848806e+01 1.50 4.819970306e+01 6.486066638e+01 7.335153857e+01 1.52 4.583324409e+01 6.203432325e+01 7.035084741e+01 1.54 4.356095273e+01 5.931059312e+01 6.745313728e+01 1.56 4.137947242e+01 5.668612775e+01 6.465522328e+01 1.58 3.928555659e+01 5.415767772e+01 6.195401065e+01 1.60 3.727606535e+01 5.172208994e+01 5.934649239e+01 1.62 3.534796226e+01 4.937630513e+01 5.682974709e+01 1.64 3.349831120e+01 4.711735545e+01 5.440093672e+01 1.66 3.172427335e+01 4.494236209e+01 5.205730448e+01 1.68 3.002310421e+01 4.284853296e+01 4.979617269e+01 1.70 2.839215072e+01 4.083316037e+01 4.761494077e+01 1.72 2.682884846e+01 3.889361885e+01 4.551108319e+01 1.74 2.533071894e+01 3.702736285e+01 4.348214754e+01 1.76 2.389536693e+01 3.523192470e+01 4.152575261e+01 1.78 2.252047788e+01 3.350491239e+01 3.963958649e+01 1.80 2.120381547e+01 3.184400761e+01 3.782140476e+01 1.82 1.994321909e+01 3.024696365e+01 3.606902869e+01 1.84 1.873660156e+01 2.871160345e+01 3.438034349e+01 1.86 1.758194677e+01 2.723581768e+01 3.275329658e+01 1.88 1.647730749e+01 2.581756282e+01 3.118589597e+01 1.90 1.542080319e+01 2.445485937e+01 2.967620857e+01 1.92 1.441061790e+01 2.314578998e+01 2.822235866e+01 1.94 1.344499821e+01 2.188849771e+01 2.682252627e+01 1.96 1.252225129e+01 2.068118435e+01 2.547494571e+01 1.98 1.164074289e+01 1.952210869e+01 2.417790407e+01 2.00 1.079889555e+01 1.840958489e+01 2.292973977e+01 2.02 9.995186719e+00 1.734198092e+01 2.172884118e+01 2.04 9.228147042e+00 1.631771695e+01 2.057364519e+01 2.06 8.496358602e+00 1.533526385e+01 1.946263592e+01 2.08 7.798453280e+00 1.439314174e+01 1.839434338e+01 2.10 7.133111138e+00 1.348991848e+01 1.736734222e+01 2.12 6.499058851e+00 1.262420832e+01 1.638025045e+01 2.14 5.895068188e+00 1.179467050e+01 1.543172825e+01 2.16 5.319954542e+00 1.100000792e+01 1.452047679e+01 2.18 4.772575495e+00 1.023896582e+01 1.364523706e+01 2.20 4.251829435e+00 9.510330571e+00 1.280478875e+01 2.22 3.756654211e+00 8.812928361e+00 1.199794916e+01 2.24 3.286025827e+00 8.145624055e+00 1.122357215e+01 2.26 2.838957182e+00 7.507320001e+00 1.048054706e+01 2.28 2.414496839e+00 6.896954897e+00 9.767797710e+00 2.30 2.011727840e+00 6.313502684e+00 9.084281446e+00 2.32 1.629766554e+00 5.755971471e+00 8.428988138e+00 2.34 1.267761559e+00 5.223402487e+00 7.800939260e+00 2.36 9.248925629e-01 4.714869066e+00 7.199186978e+00 2.38 6.003693505e-01 4.229475651e+00 6.622813261e+00 2.40 2.934307729e-01 3.766356839e+00 6.070929017e+00 2.42 3.343760656e-03 3.324676442e+00 5.542673250e+00 2.44 -2.705976309e-01 2.903626579e+00 5.037212243e+00 2.46 -5.290731420e-01 2.502426791e+00 4.553738760e+00 2.48 -7.727372049e-01 2.120323187e+00 4.091471271e+00 2.50 -1.002219811e+00 1.756587604e+00 3.649653193e+00 2.52 -1.218127347e+00 1.410516804e+00 3.227552160e+00 2.54 -1.421043409e+00 1.081431683e+00 2.824459308e+00 2.56 -1.611529590e+00 7.686765085e-01 2.439688573e+00 2.58 -1.790126238e+00 4.716181777e-01 2.072576024e+00 2.60 -1.957353197e+00 1.896454980e-01 1.722479199e+00 2.62 -2.113710514e+00 -7.783151381e-02 1.388776464e+00 2.64 -2.259679138e+00 -3.313823078e-01 1.070866396e+00 2.66 -2.395721581e+00 -5.715564615e-01 7.681671715e-01 2.68 -2.522282566e+00 -7.988843176e-01 4.801159830e-01 2.70 -2.639789656e+00 -1.013877605e+00 2.061684638e-01 2.72 -2.748653853e+00 -1.217030042e+00 -5.420186759e-02 2.74 -2.849270190e+00 -1.408817915e+00 -3.015041481e-01 2.76 -2.942018290e+00 -1.589700651e+00 -5.362306960e-01 2.78 -3.027262920e+00 -1.760121364e+00 -7.588575218e-01 2.80 -3.105354518e+00 -1.920507387e+00 -9.698448248e-01 2.82 -3.176629703e+00 -2.071270790e+00 -1.169637476e+00 2.84 -3.241411772e+00 -2.212808882e+00 -1.358665487e+00 2.86 -3.300011180e+00 -2.345504693e+00 -1.537344464e+00 2.88 -3.352726001e+00 -2.469727450e+00 -1.706076055e+00 2.90 -3.399842375e+00 -2.585833029e+00 -1.865248374e+00 2.92 -3.441634942e+00 -2.694164400e+00 -2.015236424e+00 2.94 -3.478367256e+00 -2.795052056e+00 -2.156402499e+00 2.96 -3.510292196e+00 -2.888814426e+00 -2.289096581e+00 2.98 -3.537652347e+00 -2.975758283e+00 -2.413656721e+00 3.00 -3.560680386e+00 -3.056179129e+00 -2.530409412e+00 3.02 -3.579599439e+00 -3.130361576e+00 -2.639669949e+00 3.04 -3.594623435e+00 -3.198579710e+00 -2.741742780e+00 3.06 -3.605957450e+00 -3.261097452e+00 -2.836921847e+00 3.08 -3.613798029e+00 -3.318168892e+00 -2.925490917e+00 3.10 -3.618333505e+00 -3.370038632e+00 -3.007723899e+00 3.12 -3.619744307e+00 -3.416942102e+00 -3.083885162e+00 3.14 -3.618203256e+00 -3.459105874e+00 -3.154229829e+00 3.16 -3.613875844e+00 -3.496747966e+00 -3.219004080e+00 3.18 -3.606920586e+00 -3.530078131e+00 -3.278445427e+00 3.20 -3.597489420e+00 -3.559298147e+00 -3.332782997e+00 3.22 -3.585726834e+00 -3.584602083e+00 -3.382237800e+00 3.24 -3.571771877e+00 -3.606176572e+00 -3.427022983e+00 3.26 -3.555757479e+00 -3.624201065e+00 -3.467344090e+00 3.28 -3.537810649e+00 -3.638848079e+00 -3.503399304e+00 3.30 -3.518052809e+00 -3.650283441e+00 -3.535379682e+00 3.32 -3.496600008e+00 -3.658666518e+00 -3.563469388e+00 3.34 -3.473563134e+00 -3.664150443e+00 -3.587845918e+00 3.36 -3.449048107e+00 -3.666882335e+00 -3.608680314e+00 3.38 -3.423156075e+00 -3.667003510e+00 -3.626137376e+00 3.40 -3.395983601e+00 -3.664649682e+00 -3.640375863e+00 3.42 -3.367623726e+00 -3.659951166e+00 -3.651548698e+00 3.44 -3.338192246e+00 -3.653033063e+00 -3.659803149e+00 3.46 -3.307813757e+00 -3.644015451e+00 -3.665281025e+00 3.48 -3.276406641e+00 -3.633013560e+00 -3.668118851e+00 3.50 -3.244130088e+00 -3.620137944e+00 -3.668448043e+00 3.52 -3.211065732e+00 -3.605494652e+00 -3.666395079e+00 3.54 -3.177282707e+00 -3.589185387e+00 -3.662081662e+00 3.56 -3.142846827e+00 -3.571307663e+00 -3.655624880e+00 3.58 -3.107820719e+00 -3.551954955e+00 -3.647137360e+00 3.60 -3.072263951e+00 -3.531216847e+00 -3.636727416e+00 3.62 -3.036233155e+00 -3.509179371e+00 -3.624499197e+00 3.64 -2.999782151e+00 -3.485966714e+00 -3.610552825e+00 3.66 -2.962962056e+00 -3.461857787e+00 -3.594984531e+00 3.68 -2.925821399e+00 -3.436640762e+00 -3.577886788e+00 3.70 -2.888406225e+00 -3.410189417e+00 -3.559348437e+00 3.72 -2.850760201e+00 -3.382815959e+00 -3.539454814e+00 3.74 -2.812924710e+00 -3.354586431e+00 -3.518287866e+00 3.76 -2.774938953e+00 -3.325563988e+00 -3.495926268e+00 3.78 -2.736840032e+00 -3.295809006e+00 -3.472445538e+00 3.80 -2.698663047e+00 -3.265379184e+00 -3.447918141e+00 3.82 -2.660441175e+00 -3.234329648e+00 -3.422413600e+00 3.84 -2.622205752e+00 -3.202713042e+00 -3.395998594e+00 3.86 -2.583986355e+00 -3.170579627e+00 -3.368737058e+00 3.88 -2.545810875e+00 -3.137977367e+00 -3.340690278e+00 3.90 -2.507705590e+00 -3.104952020e+00 -3.311916988e+00 3.92 -2.469695237e+00 -3.071547217e+00 -3.282473451e+00 3.94 -2.431803074e+00 -3.037804548e+00 -3.252413554e+00 3.96 -2.394050952e+00 -3.003763637e+00 -3.221788889e+00 3.98 -2.356459370e+00 -2.969462220e+00 -3.190648833e+00 4.00 -2.319047541e+00 -2.934936216e+00 -3.159040630e+00 4.02 -2.281833446e+00 -2.900219798e+00 -3.127009461e+00 4.04 -2.244833888e+00 -2.865345462e+00 -3.094598526e+00 4.06 -2.208064548e+00 -2.830344091e+00 -3.061849110e+00 4.08 -2.171540037e+00 -2.795245020e+00 -3.028800651e+00 4.10 -2.135273940e+00 -2.760076095e+00 -2.995490810e+00 4.12 -2.099278867e+00 -2.724863734e+00 -2.961955536e+00 4.14 -2.063566499e+00 -2.689632982e+00 -2.928229125e+00 4.16 -2.028147626e+00 -2.654407566e+00 -2.894344281e+00 4.18 -1.993032196e+00 -2.619209951e+00 -2.860345094e+00 4.20 -1.958229350e+00 -2.584061386e+00 -2.828084762e+00 4.22 -1.923747460e+00 -2.548981955e+00 -2.806426874e+00 4.24 -1.889594171e+00 -2.513990626e+00 -2.794365022e+00 4.26 -1.855776430e+00 -2.479105295e+00 -2.760787698e+00 4.28 -1.822300526e+00 -2.444342831e+00 -2.726481204e+00 4.30 -1.789172116e+00 -2.409719118e+00 -2.692201197e+00 4.32 -1.756396262e+00 -2.375249094e+00 -2.657969730e+00 4.34 -1.723977460e+00 -2.340946795e+00 -2.623807723e+00 4.36 -1.691919665e+00 -2.306825388e+00 -2.589735013e+00 4.38 -1.660226323e+00 -2.272897209e+00 -2.555770392e+00 4.40 -1.628900393e+00 -2.239173802e+00 -2.521931646e+00 4.42 -1.597944378e+00 -2.205665947e+00 -2.488235597e+00 4.44 -1.567360344e+00 -2.172383697e+00 -2.454698136e+00 4.46 -1.537149946e+00 -2.139336407e+00 -2.421334263e+00 4.48 -1.507314448e+00 -2.106532768e+00 -2.388158119e+00 4.50 -1.477854749e+00 -2.073980830e+00 -2.355183019e+00 4.52 -1.448771398e+00 -2.041688035e+00 -2.322421490e+00 4.54 -1.420064615e+00 -2.009661244e+00 -2.289885295e+00 4.56 -1.391734313e+00 -1.977906761e+00 -2.257585466e+00 4.58 -1.363780112e+00 -1.946430359e+00 -2.225532336e+00 4.60 -1.336201356e+00 -1.915237302e+00 -2.193735565e+00 4.62 -1.308997134e+00 -1.884332373e+00 -2.162204165e+00 4.64 -1.282166290e+00 -1.853719892e+00 -2.130946530e+00 4.66 -1.255707443e+00 -1.823403740e+00 -2.099970460e+00 4.68 -1.229618995e+00 -1.793387377e+00 -2.069283185e+00 4.70 -1.203899153e+00 -1.763673864e+00 -2.038891389e+00 4.72 -1.178545934e+00 -1.734265883e+00 -2.008801234e+00 4.74 -1.153557182e+00 -1.705165752e+00 -1.979018377e+00 4.76 -1.128930580e+00 -1.676375445e+00 -1.949548001e+00 4.78 -1.104663659e+00 -1.647896611e+00 -1.920394824e+00 4.80 -1.080753811e+00 -1.619730585e+00 -1.891563128e+00 4.82 -1.057198459e+00 -1.591878407e+00 -1.863056773e+00 4.84 -1.034831069e+00 -1.564340837e+00 -1.834879215e+00 4.86 -1.018848689e+00 -1.537118369e+00 -1.807033529e+00 4.88 -1.007836975e+00 -1.510211245e+00 -1.779522419e+00 4.90 -1.088031470e+00 -1.483619469e+00 -1.752348240e+00 4.92 -1.075684699e+00 -1.457342817e+00 -1.725513010e+00 4.94 -1.063568692e+00 -1.431380853e+00 -1.699018430e+00 4.96 -1.051678641e+00 -1.405732939e+00 -1.672865892e+00 4.98 -1.040009682e+00 -1.380398244e+00 -1.647056499e+00 5.00 -1.028556905e+00 -1.355375762e+00 -1.621591075e+00 5.02 -1.017315356e+00 -1.330664312e+00 -1.596470183e+00 5.04 -1.006280046e+00 -1.306262558e+00 -1.571694129e+00 5.06 -9.954459552e-01 -1.282169012e+00 -1.547262985e+00 5.08 -9.848080405e-01 -1.258382046e+00 -1.523176590e+00 5.10 -9.743612416e-01 -1.234899900e+00 -1.499434571e+00 5.12 -9.641004873e-01 -1.211777209e+00 -1.476036345e+00 5.14 -9.540207013e-01 -1.192825174e+00 -1.452981138e+00 5.16 -9.441168096e-01 -1.191703880e+00 -1.430267987e+00 5.18 -9.343837461e-01 -1.196056329e+00 -1.407895756e+00 5.20 -9.248164597e-01 -1.163364846e+00 -1.385863141e+00 5.22 -9.154099206e-01 -1.141733400e+00 -1.364168681e+00 5.24 -9.061591271e-01 -1.120307022e+00 -1.342810767e+00 5.26 -8.970591124e-01 -1.099085179e+00 -1.321787648e+00 5.28 -8.881059036e-01 -1.078067295e+00 -1.301097442e+00 5.30 -8.829504983e-01 -1.057252755e+00 -1.280738141e+00 5.32 -9.034187610e-01 -1.036640912e+00 -1.260707617e+00 5.34 -9.068728045e-01 -1.016231091e+00 -1.241003636e+00 5.36 -8.180151605e-01 -9.960225921e-01 -1.221623855e+00 5.38 -7.869035581e-01 -9.760146982e-01 -1.202565837e+00 5.40 -7.791583063e-01 -9.562066762e-01 -1.183827051e+00 5.42 -7.714824208e-01 -9.365977824e-01 -1.165404881e+00 5.44 -7.638757057e-01 -9.171872662e-01 -1.147296633e+00 5.46 -7.563379455e-01 -8.979743734e-01 -1.129499536e+00 5.48 -7.488689062e-01 -8.789583504e-01 -1.112010751e+00 5.50 -7.414683359e-01 -8.601384468e-01 -1.094827375e+00 5.52 -7.341359661e-01 -8.415139194e-01 -1.077946444e+00 5.54 -7.268715121e-01 -8.230840342e-01 -1.061364942e+00 5.56 -7.196746745e-01 -8.048480702e-01 -1.045079799e+00 5.58 -7.125451391e-01 -7.868053214e-01 -1.029087902e+00 5.60 -7.054825788e-01 -7.689550996e-01 -1.013386093e+00 5.62 -6.984866535e-01 -7.512967364e-01 -9.979711767e-01 5.64 -6.915570109e-01 -7.338295856e-01 -9.828399229e-01 5.66 -6.846932876e-01 -7.165530251e-01 -9.679890699e-01 5.68 -6.778951096e-01 -6.994664585e-01 -9.534153278e-01 5.70 -6.711620929e-01 -6.825693167e-01 -9.391153818e-01 5.72 -6.644938439e-01 -6.658610597e-01 -9.250858953e-01 5.74 -6.578899604e-01 -6.493411769e-01 -9.113235126e-01 5.76 -6.513500321e-01 -6.330091893e-01 -8.978248617e-01 5.78 -6.448736407e-01 -6.168646492e-01 -8.845865569e-01 5.80 -6.384603612e-01 -6.009071416e-01 -8.716052013e-01 5.82 -6.321097617e-01 -5.851362844e-01 -8.588773891e-01 5.84 -6.258214043e-01 -5.695517288e-01 -8.463997078e-01 5.86 -6.195948453e-01 -5.541531590e-01 -8.341687406e-01 5.88 -6.134296361e-01 -5.389402925e-01 -8.221810678e-01 5.90 -6.073253229e-01 -5.239128795e-01 -8.104332695e-01 5.92 -6.002266568e-01 -5.085736804e-01 -7.993132643e-01 5.94 -5.784471531e-01 -4.865527110e-01 -7.928918766e-01 5.96 -5.024221084e-01 -4.354386257e-01 -7.791618260e-01 5.98 -2.999875975e-01 -2.855321578e-01 -5.974385262e-01 6.00 -4.605512989e-22 -1.060730387e-21 -7.533323079e-22