# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Sun-Y-Zhang-F-Mendelev-M-I-et-al--Fe # implementation = 2022--Sun-Y--Fe--LAMMPS--ipr1 # 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 nan nan nan 1.332526702e+05 nan 0.78 nan nan nan nan nan nan nan nan 1.201400424e+05 nan 0.80 nan nan nan nan nan nan nan nan 1.083130588e+05 nan 0.82 nan nan nan nan nan 7.947238227e+04 nan nan 9.761876764e+04 nan 0.84 nan nan nan nan nan 7.106772414e+04 nan nan 8.792462383e+04 nan 0.86 nan nan nan nan nan 6.343316714e+04 nan nan 7.911684643e+04 nan 0.88 nan nan nan nan nan 5.648265819e+04 nan nan 7.109693282e+04 nan 0.90 nan nan nan nan nan 5.014152079e+04 nan nan 6.377928857e+04 nan 0.92 nan nan nan 1.445740035e+05 1.445743014e+05 4.434485487e+04 nan nan 5.708923763e+04 9.011177827e+04 0.94 nan 8.185164017e+04 nan 1.329344978e+05 1.329348136e+05 3.903607990e+04 8.361409188e+04 nan 5.096136110e+04 8.189775148e+04 0.96 nan 7.430963487e+04 nan 1.222495920e+05 1.222498729e+05 3.416526854e+04 7.596641396e+04 nan 4.533814417e+04 7.435912700e+04 0.98 nan 6.737387027e+04 nan 1.124235266e+05 1.124237650e+05 2.968819659e+04 6.893434843e+04 nan 4.016889578e+04 6.742818628e+04 1.00 nan 6.098514994e+04 nan 1.033719415e+05 1.033721771e+05 2.556582913e+04 6.245770585e+04 nan 3.540888771e+04 6.104502995e+04 1.02 nan 5.509086491e+04 nan 9.501889670e+04 9.501917068e+04 2.176332155e+04 5.648264255e+04 nan 3.101829435e+04 5.515603493e+04 1.04 nan 4.964430626e+04 7.681280706e+04 8.729732374e+04 8.729762832e+04 1.825010059e+04 5.096141281e+04 7.993634831e+04 2.696197864e+04 4.971399432e+04 1.06 8.014843199e+04 4.460418474e+04 7.024961994e+04 8.014901160e+04 8.014930316e+04 1.499954722e+04 4.585208405e+04 7.319885424e+04 2.320904820e+04 4.467772441e+04 1.08 7.352167166e+04 3.993372934e+04 6.416599261e+04 7.352219851e+04 7.352242198e+04 1.198795270e+04 4.111726950e+04 6.695351747e+04 1.973201350e+04 4.001051958e+04 1.10 6.737042562e+04 3.560006250e+04 5.851932190e+04 6.737067189e+04 6.737079903e+04 9.194157631e+03 3.672361087e+04 6.115657946e+04 1.650629697e+04 3.567944345e+04 1.12 6.165307025e+04 3.157369812e+04 5.327147045e+04 6.165299082e+04 6.165302672e+04 6.599212848e+03 3.264118955e+04 5.576881853e+04 1.350985915e+04 3.165491627e+04 1.14 5.633224891e+04 2.782811436e+04 4.838819615e+04 5.633197550e+04 5.633195295e+04 4.503047042e+03 2.884309966e+04 5.075507906e+04 1.072287759e+04 2.791047178e+04 1.16 5.137445502e+04 2.433946723e+04 4.383871386e+04 5.137420281e+04 5.137417107e+04 3.071413674e+03 2.530514367e+04 4.608380765e+04 8.127512526e+03 2.442238320e+04 1.18 4.674960441e+04 2.108633057e+04 3.959528678e+04 4.674953580e+04 4.674953081e+04 2.094194475e+03 2.200556206e+04 4.172661967e+04 5.745009924e+03 2.116938458e+04 1.20 4.243057161e+04 1.804937744e+04 3.563286396e+04 4.243071254e+04 4.243074062e+04 1.427683778e+03 1.892478789e+04 3.765788111e+04 3.971368091e+03 1.813232640e+04 1.22 3.839281036e+04 1.521115500e+04 3.192879180e+04 3.839305865e+04 3.839310931e+04 9.736116080e+02 1.604525704e+04 3.385436496e+04 2.741561707e+03 1.529381435e+04 1.24 3.461405306e+04 1.255590290e+04 2.846256962e+04 3.461427261e+04 3.461433484e+04 6.647161511e+02 1.335108388e+04 3.029499983e+04 1.889696404e+03 1.263802748e+04 1.26 3.107409119e+04 1.006931553e+04 2.521562974e+04 3.107418889e+04 3.107424930e+04 4.549225091e+02 1.082779687e+04 2.696068861e+04 1.300465682e+03 1.015059024e+04 1.28 2.775452779e+04 7.738267463e+03 2.217112746e+04 2.775449275e+04 2.775454256e+04 3.126765295e+02 8.462213699e+03 2.383408615e+04 8.936215154e+02 7.818478802e+03 1.30 2.463857534e+04 5.600412941e+03 1.931366990e+04 2.463847905e+04 2.463852707e+04 2.163726886e+02 6.245527898e+03 2.089940674e+04 6.133059157e+02 5.673414186e+03 1.32 2.171095620e+04 3.992793501e+03 1.662919609e+04 2.171090368e+04 2.171097348e+04 1.512239160e+02 4.466016776e+03 1.814227046e+04 4.206390143e+02 4.052065055e+03 1.34 1.895778600e+04 2.841808784e+03 1.410486094e+04 1.895785382e+04 1.895796840e+04 1.071391094e+02 3.188909344e+03 1.554957486e+04 2.885683525e+02 2.890044247e+03 1.36 1.636642635e+04 2.018645496e+03 1.172894804e+04 1.636662304e+04 1.636679306e+04 7.724394977e+01 2.273100034e+03 1.310936950e+04 1.982969457e+02 2.057934753e+03 1.38 1.392530079e+04 1.430797391e+03 9.490811768e+03 1.392559270e+04 1.392581785e+04 5.686614867e+01 1.617148669e+03 1.081072729e+04 1.367790087e+02 1.462749236e+03 1.40 1.162380237e+04 1.011729757e+03 7.380759197e+03 1.162414347e+04 1.162441638e+04 4.285263893e+01 1.148042573e+03 8.643652554e+03 9.496081197e+01 1.037637187e+03 1.42 9.452198292e+03 7.136154439e+02 5.458065815e+03 9.452555600e+03 9.452865536e+03 3.308728808e+01 8.131962372e+02 6.598984710e+03 6.657838953e+01 7.345343714e+02 1.44 7.401549248e+03 5.020888648e+02 4.001637154e+03 7.401911436e+03 7.402243192e+03 2.616127307e+01 5.747247954e+02 4.855637846e+03 4.731483530e+01 5.188843883e+02 1.46 5.522699447e+03 3.524529432e+02 2.929605706e+03 5.523003125e+03 5.523295528e+03 2.113538755e+01 4.053138445e+02 3.567415778e+03 3.420026322e+01 3.658526611e+02 1.48 4.084260960e+03 2.469421878e+02 2.141187346e+03 4.084464090e+03 4.084664251e+03 1.738437885e+01 2.852973115e+02 2.616894091e+03 2.520632831e+01 2.575837198e+02 1.50 3.016185286e+03 1.727941900e+02 1.561979425e+03 3.016306901e+03 3.016409436e+03 1.449328301e+01 2.005381561e+02 1.916225356e+03 1.896890633e+01 1.812248905e+02 1.52 2.223785740e+03 1.208754316e+02 1.137073902e+03 2.223847397e+03 2.223862307e+03 1.220359719e+01 1.409053505e+02 1.400396642e+03 1.459012925e+01 1.275717356e+02 1.54 1.636607053e+03 8.465761749e+01 8.259094061e+02 1.636620672e+03 1.636569337e+03 1.033849932e+01 9.912458776e+01 1.021268009e+03 1.146145903e+01 9.002148855e+01 1.56 1.202118832e+03 5.947448005e+01 5.984970154e+02 1.202088926e+03 1.201999660e+03 8.764927746e+00 6.996317769e+01 7.431489352e+02 9.159081514e+00 6.381798489e+01 1.58 8.811565307e+02 4.201117409e+01 4.326994002e+02 8.810950984e+02 8.809985569e+02 7.401949030e+00 4.968359029e+01 5.395804250e+02 7.401131183e+00 4.556954216e+01 1.60 6.445177001e+02 2.992145558e+01 3.121715971e+02 6.444421136e+02 6.443612287e+02 6.205080457e+00 3.561852468e+01 3.909536179e+02 6.004947232e+00 3.288017495e+01 1.62 4.704433269e+02 2.155006764e+01 2.248460911e+02 4.703667697e+02 4.703116506e+02 5.153193631e+00 2.587138703e+01 2.827479535e+02 4.855034619e+00 2.406788643e+01 1.64 3.427225114e+02 1.573397110e+01 1.618077269e+02 3.426506496e+02 3.426206842e+02 4.234080620e+00 1.909950818e+01 2.042119739e+02 3.878213453e+00 1.794205620e+01 1.66 2.492791736e+02 1.165411571e+01 1.164630894e+02 2.492109561e+02 2.491999839e+02 3.431481405e+00 1.435948549e+01 1.473908855e+02 3.028692141e+00 1.366066165e+01 1.68 1.811213873e+02 8.735624600e+00 8.394510371e+01 1.810560622e+02 1.810566756e+02 2.724953713e+00 1.099634052e+01 1.064082784e+02 2.280221875e+00 1.063354034e+01 1.70 1.315538630e+02 6.584712588e+00 6.068236848e+01 1.314989751e+02 1.315056316e+02 2.098988856e+00 8.560333975e+00 7.693200487e+01 1.614706259e+00 8.449785499e+00 1.72 9.560942170e+01 4.942107117e+00 4.407446351e+01 9.557548166e+01 9.558504610e+01 1.546294463e+00 6.746141632e+00 5.578398207e+01 1.017607863e+00 6.830318264e+00 1.74 6.961336562e+01 3.641864634e+00 3.223311301e+01 6.960881463e+01 6.962126196e+01 1.058694626e+00 5.348093274e+00 4.064128552e+01 4.792801898e-01 5.585555032e+00 1.76 5.085204778e+01 2.582191072e+00 2.378504266e+01 5.088367078e+01 5.090269601e+01 6.237927138e-01 4.227445919e+00 2.981520586e+01 -5.384965352e-03 4.585803162e+00 1.78 3.733179089e+01 1.705873298e+00 1.773192793e+01 3.740232125e+01 3.743274241e+01 2.264914819e-01 3.290793209e+00 2.208262516e+01 -4.394408839e-01 3.745765911e+00 1.80 2.759853233e+01 9.779834782e-01 1.335440634e+01 2.770255844e+01 2.774658968e+01 -1.469612334e-01 2.478187617e+00 1.655550030e+01 -8.249473689e-01 3.012711411e+00 1.82 2.059829820e+01 3.688768062e-01 1.014404211e+01 2.071980701e+01 2.077487791e+01 -5.037472274e-01 1.752888392e+00 1.258924920e+01 -1.162754251e+00 2.354472755e+00 1.84 1.556698252e+01 -1.517391681e-01 7.747028791e+00 1.568208181e+01 1.574080772e+01 -8.451422582e-01 1.094698496e+00 9.713168143e+00 -1.455342935e+00 1.749151261e+00 1.86 1.193916525e+01 -6.109226831e-01 5.920181547e+00 1.202562284e+01 1.207900571e+01 -1.170064396e+00 4.949545436e-01 7.584005086e+00 -1.708222133e+00 1.183570075e+00 1.88 9.293762537e+00 -1.029553099e+00 4.499257460e+00 9.338751415e+00 9.380088489e+00 -1.476558524e+00 -4.806543225e-02 5.956836985e+00 -1.928597028e+00 6.520923874e-01 1.90 7.321613792e+00 -1.420771060e+00 3.370869363e+00 7.322978818e+00 7.349285098e+00 -1.761430024e+00 -5.337924405e-01 4.661614027e+00 -2.124949183e+00 1.535560490e-01 1.92 5.798474174e+00 -1.789634329e+00 2.454307268e+00 5.764822340e+00 5.776497516e+00 -2.020646518e+00 -9.618880549e-01 3.584124986e+00 -2.305562004e+00 -3.129648319e-01 1.94 4.566973854e+00 -2.134421605e+00 1.691765319e+00 4.514825201e+00 4.514546173e+00 -2.251307533e+00 -1.334575538e+00 2.652571189e+00 -2.476841528e+00 -7.477919063e-01 1.96 3.524706036e+00 -2.450206747e+00 1.038060465e+00 3.470640857e+00 3.461025567e+00 -2.454546731e+00 -1.658578539e+00 1.824997525e+00 -2.641635977e+00 -1.147292833e+00 1.98 2.611660720e+00 -2.732925933e+00 4.598243224e-01 2.566531549e+00 2.549142001e+00 -2.633958143e+00 -1.943425310e+00 1.078543966e+00 -2.798793256e+00 -1.503896146e+00 2.00 1.795733809e+00 -2.980130553e+00 -6.531772922e-02 1.762976126e+00 1.738639649e+00 -2.794108648e+00 -2.197739051e+00 4.025617511e-01 -2.944692755e+00 -1.813254327e+00 2.02 1.058340824e+00 -3.191624363e+00 -5.528713231e-01 1.036665902e+00 1.006788060e+00 -2.940678524e+00 -2.428146241e+00 -2.087231841e-01 -3.075776228e+00 -2.080489845e+00 2.04 3.875715281e-01 -3.369256128e+00 -1.012962447e+00 3.749538997e-01 3.427935553e-01 -3.079312193e+00 -2.639351705e+00 -7.589386693e-01 -3.190414947e+00 -2.316894768e+00 2.06 -2.226665982e-01 -3.515458155e+00 -1.448247978e+00 -2.278723767e-01 -2.580857714e-01 -3.212829475e+00 -2.833484265e+00 -1.250294967e+00 -3.288261987e+00 -2.533448214e+00 2.08 -7.751457242e-01 -3.632528757e+00 -1.854788959e+00 -7.742471193e-01 -7.987717401e-01 -3.340245086e+00 -3.010449201e+00 -1.686259052e+00 -3.369903424e+00 -2.737583520e+00 2.10 -1.271261256e+00 -3.722906865e+00 -2.224141828e+00 -1.265988434e+00 -1.282409502e+00 -3.457026749e+00 -3.168293301e+00 -2.071789020e+00 -3.438172480e+00 -2.931953733e+00 2.12 -1.712200210e+00 -3.788737185e+00 -2.547519204e+00 -1.705157699e+00 -1.712731322e+00 -3.557748087e+00 -3.305147592e+00 -2.411807545e+00 -3.497165513e+00 -3.114756298e+00 2.14 -2.099539322e+00 -3.833967767e+00 -2.820312934e+00 -2.093483332e+00 -2.093054485e+00 -3.639520921e+00 -3.421428503e+00 -2.709874993e+00 -3.550612876e+00 -3.281239730e+00 2.16 -2.434755341e+00 -3.863697967e+00 -3.043262156e+00 -2.431978578e+00 -2.425836909e+00 -3.702545601e+00 -3.518543712e+00 -2.967428421e+00 -3.600955682e+00 -3.424722807e+00 2.18 -2.720195797e+00 -3.881934929e+00 -3.220535994e+00 -2.722007631e+00 -2.713458271e+00 -3.748065625e+00 -3.597722092e+00 -3.185534296e+00 -3.648792127e+00 -3.539026042e+00 2.20 -2.961779056e+00 -3.891980914e+00 -3.358927210e+00 -2.967663404e+00 -2.959775616e+00 -3.777894737e+00 -3.659550843e+00 -3.367055387e+00 -3.692937465e+00 -3.623158643e+00 2.22 -3.166275401e+00 -3.896758647e+00 -3.466967577e+00 -3.174201478e+00 -3.169097484e+00 -3.794249416e+00 -3.704943980e+00 -3.515902145e+00 -3.731814063e+00 -3.680240232e+00 2.24 -3.338726514e+00 -3.898688352e+00 -3.553704131e+00 -3.346610328e+00 -3.345348097e+00 -3.799567730e+00 -3.736001509e+00 -3.635848812e+00 -3.764213397e+00 -3.715565769e+00 2.26 -3.482043673e+00 -3.900165044e+00 -3.627115582e+00 -3.488930831e+00 -3.491614824e+00 -3.796297430e+00 -3.755955921e+00 -3.731199734e+00 -3.789551455e+00 -3.735308888e+00 2.28 -3.599301935e+00 -3.902579899e+00 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