# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = Fe # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan 2.469054914e+02 nan nan nan nan 0.78 nan nan nan nan nan 2.306465231e+02 nan nan nan nan 0.80 nan nan nan nan nan 2.154072642e+02 nan nan 2.839886199e+02 nan 0.82 nan nan nan nan nan 2.011239818e+02 nan nan 2.631926266e+02 nan 0.84 nan nan nan nan nan 1.877370444e+02 nan nan 2.438496390e+02 nan 0.86 nan nan nan nan nan 1.751906435e+02 nan nan 2.258597597e+02 nan 0.88 nan 3.850363123e+02 nan nan nan 1.634325349e+02 3.333881806e+02 nan 2.091299355e+02 2.872529718e+02 0.90 nan 3.570535155e+02 nan nan nan 1.524137992e+02 3.098734880e+02 nan 1.935734866e+02 2.676985958e+02 0.92 nan 3.309701353e+02 nan nan nan 1.420886188e+02 2.879246432e+02 nan 1.791096701e+02 2.494029138e+02 0.94 nan 3.066626689e+02 nan nan nan 1.324140713e+02 2.674403229e+02 nan 1.656632720e+02 2.322867635e+02 0.96 nan 2.840153756e+02 3.785099527e+02 nan nan 1.233499380e+02 2.483256495e+02 nan 1.531642282e+02 2.162759207e+02 0.98 3.753382390e+02 2.629198034e+02 3.530797820e+02 3.753307937e+02 3.753233484e+02 1.148585252e+02 2.304917850e+02 3.520300349e+02 1.415472712e+02 2.013007912e+02 1.00 3.511834259e+02 2.432743438e+02 3.292441939e+02 3.511758656e+02 3.511683054e+02 1.069044985e+02 2.138555514e+02 3.288200226e+02 1.307516017e+02 1.872961223e+02 1.02 3.284744314e+02 2.249838120e+02 3.069073970e+02 3.284667603e+02 3.284590893e+02 9.945472863e+01 1.983390743e+02 3.070312526e+02 1.207205820e+02 1.742007316e+02 1.04 3.071286110e+02 2.079590538e+02 2.859791656e+02 3.071208328e+02 3.071130546e+02 9.247814815e+01 1.838694483e+02 2.865806411e+02 1.114014512e+02 1.619572538e+02 1.06 2.870678787e+02 1.921165743e+02 2.663745261e+02 2.870599969e+02 2.870521150e+02 8.594561780e+01 1.703784242e+02 2.673897915e+02 1.027450595e+02 1.505119027e+02 1.08 2.682184638e+02 1.773781898e+02 2.480134592e+02 2.682104813e+02 2.682024989e+02 7.982980234e+01 1.578021152e+02 2.493847375e+02 9.470562131e+01 1.398142482e+02 1.10 2.505106784e+02 1.636707004e+02 2.308206201e+02 2.505025982e+02 2.504945181e+02 7.410505475e+01 1.460807216e+02 2.324956999e+02 8.724048461e+01 1.298170072e+02 1.12 2.338786987e+02 1.509255821e+02 2.147250726e+02 2.338705235e+02 2.338623484e+02 6.874730835e+01 1.351582725e+02 2.166568572e+02 8.030991686e+01 1.204758479e+02 1.14 2.182603574e+02 1.390786970e+02 1.996600389e+02 2.182520896e+02 2.182438218e+02 6.373397629e+01 1.249823842e+02 2.018061271e+02 7.387690514e+01 1.117492058e+02 1.16 2.035969460e+02 1.280700219e+02 1.855626633e+02 2.035885878e+02 2.035802297e+02 5.904385779e+01 1.155040332e+02 1.878849610e+02 6.790697033e+01 1.035981117e+02 1.18 1.898330290e+02 1.178433926e+02 1.723737880e+02 1.898245825e+02 1.898161362e+02 5.465705068e+01 1.066773438e+02 1.748381488e+02 6.236799377e+01 9.598602993e+01 1.20 1.769162666e+02 1.083462633e+02 1.600377427e+02 1.769077339e+02 1.768992013e+02 5.055486978e+01 9.845938861e+01 1.626136348e+02 5.723005602e+01 8.887870725e+01 1.22 1.647972475e+02 9.952948152e+01 1.485021446e+02 1.647886304e+02 1.647800133e+02 4.671977065e+01 9.081000194e+01 1.511623424e+02 5.246528659e+01 8.224403071e+01 1.24 1.534293300e+02 9.134707582e+01 1.377177106e+02 1.534206302e+02 1.534119305e+02 4.313527852e+01 8.369160474e+01 1.404380098e+02 4.804772393e+01 7.605189453e+01 1.26 1.427684920e+02 8.375605687e+01 1.276380792e+02 1.427597112e+02 1.427509304e+02 3.978592172e+01 7.706904057e+01 1.303970330e+02 4.395318511e+01 7.027407540e+01 1.28 1.327731883e+02 7.671623034e+01 1.182196428e+02 1.327643280e+02 1.327554677e+02 3.665716962e+01 7.090942179e+01 1.209983188e+02 4.015914441e+01 6.488411537e+01 1.30 1.234042160e+02 7.019002128e+01 1.094213894e+02 1.233952778e+02 1.233863396e+02 3.373537447e+01 6.518198548e+01 1.122031442e+02 3.664462010e+01 5.985721212e+01 1.32 1.146245869e+02 6.414230929e+01 1.012047523e+02 1.146155722e+02 1.146065575e+02 3.100771710e+01 5.985795838e+01 1.039750246e+02 3.339006915e+01 5.517011603e+01 1.34 1.063994062e+02 5.854027360e+01 9.353346986e+01 1.063903164e+02 1.063812267e+02 2.846215607e+01 5.491043040e+01 9.627958898e+01 3.037728902e+01 5.080103372e+01 1.36 9.869575838e+01 5.335324775e+01 8.637345141e+01 9.868659497e+01 9.867743160e+01 2.608738016e+01 5.031423596e+01 8.908446104e+01 2.758932618e+01 4.672953754e+01 1.38 9.148259866e+01 4.855258310e+01 7.969265189e+01 9.147336296e+01 9.146412730e+01 2.387276375e+01 4.604584290e+01 8.235914782e+01 2.501039095e+01 4.293648068e+01 1.40 8.473065028e+01 4.411152080e+01 7.346095296e+01 8.472134365e+01 8.471203705e+01 2.180832518e+01 4.208324836e+01 7.607493380e+01 2.262577810e+01 3.940391758e+01 1.42 7.841230736e+01 4.000507154e+01 6.765005100e+01 7.840293115e+01 7.839355498e+01 1.988468764e+01 3.840588117e+01 7.020478092e+01 2.042179285e+01 3.611502930e+01 1.44 7.250154297e+01 3.620990281e+01 6.223335148e+01 7.249209853e+01 7.248265413e+01 1.809304258e+01 3.499451048e+01 6.472323411e+01 1.838568201e+01 3.305405349e+01 1.46 6.697382200e+01 3.270423302e+01 5.718586921e+01 6.696431070e+01 6.695479942e+01 1.642511539e+01 3.183116008e+01 5.960633191e+01 1.650556975e+01 3.020621876e+01 1.48 6.180601876e+01 2.946773225e+01 5.248413425e+01 6.179644196e+01 6.178686520e+01 1.487313324e+01 2.889902818e+01 5.483152202e+01 1.477039778e+01 2.755768306e+01 1.50 5.697633894e+01 2.648142912e+01 4.810610323e+01 5.696669805e+01 5.695705719e+01 1.342979488e+01 2.618241219e+01 5.037758147e+01 1.316986958e+01 2.509547595e+01 1.52 5.246424584e+01 2.372762342e+01 4.403107558e+01 5.245454227e+01 5.244483874e+01 1.208824234e+01 2.366663830e+01 4.622454120e+01 1.169439848e+01 2.280744437e+01 1.54 4.825039051e+01 2.118980422e+01 4.023961472e+01 4.824062573e+01 4.823086097e+01 1.084203439e+01 2.133799554e+01 4.235361473e+01 1.033505925e+01 2.068220191e+01 1.56 4.431654567e+01 1.885257302e+01 3.671347354e+01 4.430672115e+01 4.429689666e+01 9.685121619e+00 1.918367393e+01 3.874713082e+01 9.083543009e+00 1.870908105e+01 1.58 4.064554313e+01 1.670157178e+01 3.343552427e+01 4.063566041e+01 4.062577772e+01 8.611822994e+00 1.719170661e+01 3.538846980e+01 7.932115150e+00 1.687808851e+01 1.60 3.722121468e+01 1.472341538e+01 3.038969229e+01 3.721127534e+01 3.720133602e+01 7.616803920e+00 1.535091560e+01 3.226200347e+01 6.873576203e+00 1.517986330e+01 1.62 3.402833611e+01 1.290562834e+01 2.756089375e+01 3.401834176e+01 3.400834745e+01 6.695055593e+00 1.365086101e+01 2.935303823e+01 5.901225320e+00 1.360563734e+01 1.64 3.105257430e+01 1.123658553e+01 2.493497683e+01 3.104252663e+01 3.103247900e+01 5.841875625e+00 1.208179347e+01 2.664776149e+01 5.008826262e+00 1.214719859e+01 1.66 2.828043716e+01 9.705456604e+00 2.249866626e+01 2.827033790e+01 2.826023868e+01 5.052849826e+00 1.063460960e+01 2.413319094e+01 4.190575686e+00 1.079685645e+01 1.68 2.569922625e+01 8.302153907e+00 2.023951112e+01 2.568907720e+01 2.567892819e+01 4.323835088e+00 9.300810253e+00 2.179712669e+01 3.441073603e+00 9.547409229e+00 1.70 2.329699204e+01 7.017283726e+00 1.814583561e+01 2.328679507e+01 2.327659813e+01 3.650943305e+00 8.072461462e+00 1.962810611e+01 2.755295835e+00 8.392113710e+00 1.72 2.106249160e+01 5.842100587e+00 1.620669270e+01 2.105224864e+01 2.104200570e+01 3.030526250e+00 6.942157847e+00 1.761536109e+01 2.128568351e+00 7.324656572e+00 1.74 1.898514855e+01 4.768464477e+00 1.441182041e+01 1.897486160e+01 1.896457467e+01 2.459161367e+00 5.902988363e+00 1.574877783e+01 1.556543355e+00 6.339127582e+00 1.76 1.705501526e+01 3.788800779e+00 1.275160069e+01 1.704468640e+01 1.703435756e+01 1.933638397e+00 4.948504215e+00 1.401885871e+01 1.035176981e+00 5.429994429e+00 1.78 1.526273705e+01 2.896062747e+00 1.121702063e+01 1.525236844e+01 1.524199985e+01 1.450946808e+00 4.072688829e+00 1.241668644e+01 5.607085199e-01 4.592079137e+00 1.80 1.359951841e+01 2.083696401e+00 9.799635921e+00 1.358911229e+01 1.357870619e+01 1.008263971e+00 3.269929732e+00 1.093389018e+01 1.296410494e-01 3.820535924e+00 1.82 1.205709108e+01 1.345607660e+00 8.491536537e+00 1.204664977e+01 1.203620849e+01 6.029440362e-01 2.534992233e+00 9.562613521e+00 -2.612766112e-01 3.110830443e+00 1.84 1.062768382e+01 6.761315829e-01 7.285314297e+00 1.061720975e+01 1.060673570e+01 2.325074656e-01 1.862994782e+00 8.295484324e+00 -6.150667272e-01 2.458720300e+00 1.86 9.303993940e+00 7.000358382e-02 6.174032414e+00 9.293489617e+00 9.282985315e+00 -1.053688217e-01 1.249385906e+00 7.125586254e+00 -9.345383280e-01 1.860236773e+00 1.88 8.079160316e+00 -4.776674900e-01 5.151196783e+00 8.068628346e+00 8.058096396e+00 -4.128607254e-01 6.899226144e-01 6.046431903e+00 -1.222301824e+00 1.311667669e+00 1.90 6.946737947e+00 -9.714245454e-01 4.210728971e+00 6.936181035e+00 6.925624143e+00 -6.920056970e-01 1.806501982e-01 5.051937456e+00 -1.480782629e+00 8.095412353e-01 1.92 5.900673920e+00 -1.415485791e+00 3.346940807e+00 5.890094877e+00 5.879515853e+00 -9.447109647e-01 -2.821166777e-01 4.136398791e+00 -1.712233849e+00 3.506110809e-01 1.94 4.935284702e+00 -1.813766768e+00 2.554510442e+00 4.924686443e+00 4.914088202e+00 -1.172761289e+00 -7.018116739e-01 3.294468935e+00 -1.918748121e+00 -6.815798589e-02 1.96 4.045234685e+00 -2.169900944e+00 1.828459844e+00 4.034620235e+00 4.024005802e+00 -1.377826274e+00 -1.081633337e+00 2.521136806e+00 -2.102268641e+00 -4.496032371e-01 1.98 3.225515940e+00 -2.487258957e+00 1.164133615e+00 3.214888439e+00 3.204260955e+00 -1.561467267e+00 -1.424560595e+00 1.811707177e+00 -2.264599442e+00 -7.963764820e-01 2.00 2.471429108e+00 -2.768966605e+00 5.571790667e-01 2.460791811e+00 2.450154531e+00 -1.725143864e+00 -1.733367251e+00 1.161781776e+00 -2.407414973e+00 -1.110955751e+00 2.02 1.778565348e+00 -3.017921659e+00 3.527488500e-03 1.767921633e+00 1.757277934e+00 -1.870220073e+00 -2.010635547e+00 5.672414798e-01 -2.532269026e+00 -1.395656255e+00 2.04 1.142789305e+00 -3.236809563e+00 -5.006234856e-01 1.132142673e+00 1.121496056e+00 -1.997970127e+00 -2.258768852e+00 2.422952916e-02 -2.640603059e+00 -1.652640672e+00 2.06 5.602230243e-01 -3.428118115e+00 -9.588264494e-01 5.495771048e-01 5.389311996e-01 -2.109582710e+00 -2.480003533e+00 -4.708642956e-01 -2.733753946e+00 -1.883928792e+00 2.08 2.723078565e-02 -3.594151155e+00 -1.374399805e+00 1.658933974e-02 5.947907544e-03 -2.206166562e+00 -2.676420055e+00 -9.214185780e-01 -2.812961210e+00 -2.091406563e+00 2.10 -4.595952132e-01 -3.737041367e+00 -1.750442413e+00 -4.702282883e-01 -4.808613504e-01 -2.288767267e+00 -2.849953361e+00 -1.330594308e+00 -2.879373736e+00 -2.276834578e+00 2.12 -9.034483593e-01 -3.858762219e+00 -2.089847357e+00 -9.140690268e-01 -9.246896818e-01 -2.358347403e+00 -3.002402586e+00 -1.701348111e+00 -2.934055988e+00 -2.441856034e+00 2.14 -1.307320370e+00 -3.961139115e+00 -2.395314889e+00 -1.317924449e+00 -1.328528517e+00 -2.415809908e+00 -3.135440131e+00 -2.036444709e+00 -2.977994224e+00 -2.588004194e+00 2.16 -1.674013311e+00 -4.045859792e+00 -2.669364592e+00 -1.684596473e+00 -1.695179624e+00 -2.461997344e+00 -3.250620161e+00 -2.338468656e+00 -3.012101352e+00 -2.716709397e+00 2.18 -2.006150926e+00 -4.114484033e+00 -2.914346802e+00 -2.016708690e+00 -2.027266443e+00 -2.497696093e+00 -3.349386534e+00 -2.609835386e+00 -3.037222382e+00 -2.829305618e+00 2.20 -2.306189321e+00 -4.168452720e+00 -3.132453340e+00 -2.316717049e+00 -2.327244767e+00 -2.523640412e+00 -3.433080230e+00 -2.852801617e+00 -3.054139090e+00 -2.927036625e+00 2.22 -2.576427041e+00 -4.209096276e+00 -3.325727596e+00 -2.586919934e+00 -2.597412818e+00 -2.540516366e+00 -3.502946277e+00 -3.069475142e+00 -3.063574409e+00 -3.011061760e+00 2.24 -2.819014569e+00 -4.237642545e+00 -3.496073996e+00 -2.829467663e+00 -2.839920749e+00 -2.548965673e+00 -3.560140244e+00 -3.261824046e+00 -3.066196537e+00 -3.082461346e+00 2.26 -3.035963276e+00 -4.255224127e+00 -3.645266896e+00 -3.046371438e+00 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