# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2004--Ackland-G-J-Mendelev-M-I-Srolovitz-D-J-et-al--Fe-P # implementation = 2004--Ackland-G-J--Fe-P--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r P P Fe P Fe Fe 0.02 5.000000000e+13 5.000000000e+13 5.000000000e+13 0.04 2.500000000e+13 2.500000000e+13 2.500000000e+13 0.06 1.666666667e+13 1.666666667e+13 1.666666667e+13 0.08 1.250000000e+13 1.250000000e+13 1.250000000e+13 0.10 1.000000000e+13 1.000000000e+13 1.000000000e+13 0.12 8.333333333e+12 8.333333333e+12 8.333333333e+12 0.14 7.142857143e+12 7.142857143e+12 7.142857143e+12 0.16 6.250000000e+12 6.250000000e+12 6.250000000e+12 0.18 5.555555556e+12 5.555555556e+12 5.555555556e+12 0.20 5.000000000e+12 5.000000000e+12 5.000000000e+12 0.22 4.545454545e+12 4.545454545e+12 4.545454545e+12 0.24 4.166666667e+12 4.166666667e+12 4.166666667e+12 0.26 3.846153846e+12 3.846153846e+12 3.846153846e+12 0.28 3.571428571e+12 3.571428571e+12 3.571428571e+12 0.30 3.333333333e+12 3.333333333e+12 3.333333333e+12 0.32 3.125000000e+12 3.125000000e+12 3.125000000e+12 0.34 2.941176471e+12 2.941176471e+12 2.941176471e+12 0.36 2.777777778e+12 2.777777778e+12 2.777777778e+12 0.38 2.631578947e+12 2.631578947e+12 2.631578947e+12 0.40 2.500000000e+12 2.500000000e+12 2.500000000e+12 0.42 2.380952381e+12 2.380952381e+12 2.380952381e+12 0.44 2.272727273e+12 2.272727273e+12 2.272727273e+12 0.46 2.173913043e+12 2.173913043e+12 2.173913043e+12 0.48 2.083333333e+12 2.083333333e+12 2.083333333e+12 0.50 1.248923608e+12 1.248923608e+12 1.248923609e+12 0.52 5.231299786e+02 7.542168962e+02 1.113439094e+03 0.54 4.699511343e+02 6.747319258e+02 9.920767361e+02 0.56 4.231118493e+02 6.050073453e+02 8.859909337e+02 0.58 3.817241195e+02 5.436425936e+02 7.929504929e+02 0.60 3.450431010e+02 4.894678406e+02 7.110975612e+02 0.62 3.124411234e+02 4.415012576e+02 6.388774206e+02 0.64 2.833869238e+02 3.989150542e+02 5.749828499e+02 0.66 2.574289708e+02 3.610082752e+02 5.183097805e+02 0.68 2.341819790e+02 3.271849257e+02 4.679217279e+02 0.70 2.133159502e+02 2.969362560e+02 4.230211160e+02 0.72 1.945472240e+02 2.698263603e+02 3.829260384e+02 0.74 1.776311344e+02 2.454804072e+02 3.470513182e+02 0.76 1.623559498e+02 2.235749716e+02 3.148930284e+02 0.78 1.485378632e+02 2.038300680e+02 2.860157343e+02 0.80 1.360168226e+02 1.860025499e+02 2.600419963e+02 0.82 1.246530552e+02 1.698806263e+02 2.366436369e+02 0.84 1.143241538e+02 1.552792775e+02 2.155344789e+02 0.86 1.049226292e+02 1.420364324e+02 1.964642831e+02 0.88 9.635384663e+01 1.300097343e+02 1.792136661e+02 0.90 8.853427838e+01 1.190738261e+02 1.635897958e+02 0.92 8.141301863e+01 1.091180527e+02 1.494227894e+02 0.94 7.494131045e+01 1.000445088e+02 1.365626351e+02 0.96 6.905256713e+01 9.176636961e+01 1.248765838e+02 0.98 6.368776145e+01 8.420647550e+01 1.142469210e+02 1.00 5.879449006e+01 7.729611426e+01 1.045690654e+02 1.02 5.432616226e+01 7.098098049e+01 9.567345735e+01 1.04 5.024129549e+01 6.520941511e+01 8.742756805e+01 1.06 4.650290285e+01 5.992742280e+01 7.979222357e+01 1.08 4.307795953e+01 5.508706869e+01 7.272970969e+01 1.10 3.993693755e+01 5.064573356e+01 6.620382706e+01 1.12 3.705339944e+01 4.656546826e+01 6.017993048e+01 1.14 3.440364280e+01 4.281243304e+01 5.462495194e+01 1.16 3.196638913e+01 3.935640989e+01 4.950740946e+01 1.18 2.972251085e+01 3.617037768e+01 4.479740326e+01 1.20 2.765479170e+01 3.323014129e+01 4.046660099e+01 1.22 2.574771592e+01 3.051400751e+01 3.648821340e+01 1.24 2.398728280e+01 2.800250113e+01 3.283696222e+01 1.26 2.236084306e+01 2.567811599e+01 2.948904118e+01 1.28 2.085695449e+01 2.352509629e+01 2.642207159e+01 1.30 1.946525436e+01 2.152924409e+01 2.361505361e+01 1.32 1.817634648e+01 1.967774974e+01 2.104831402e+01 1.34 1.698170119e+01 1.795904211e+01 1.870345160e+01 1.36 1.587356662e+01 1.636265621e+01 1.656328075e+01 1.38 1.484488983e+01 1.487911596e+01 1.461177414e+01 1.40 1.388924679e+01 1.349983017e+01 1.283400495e+01 1.42 1.300077997e+01 1.221700022e+01 1.121608923e+01 1.44 1.217414273e+01 1.102353781e+01 9.745128872e+00 1.46 1.140444972e+01 9.912991775e+00 8.409155568e+00 1.48 1.068723260e+01 8.879482747e+00 7.197076001e+00 1.50 1.001840038e+01 7.917644746e+00 6.098618626e+00 1.52 9.394203973e+00 7.022572980e+00 5.104282188e+00 1.54 8.811204413e+00 6.189777053e+00 4.205286172e+00 1.56 8.266244350e+00 5.415139008e+00 3.393523281e+00 1.58 7.756422468e+00 4.694875700e+00 2.661514040e+00 1.60 7.279070470e+00 4.025504958e+00 2.002363584e+00 1.62 6.831732404e+00 3.403815221e+00 1.409720640e+00 1.64 6.412146040e+00 2.826838211e+00 8.777387309e-01 1.66 6.018226089e+00 2.291824384e+00 4.010395597e-01 1.68 5.648049085e+00 1.796220870e+00 -2.532144377e-02 1.70 5.299839734e+00 1.337651660e+00 -4.058874651e-01 1.72 4.971958605e+00 9.138998401e-01 -7.448305876e-01 1.74 4.662891007e+00 5.228916743e-01 -1.045980086e+00 1.76 4.371236950e+00 1.626823889e-01 -1.312848807e+00 1.78 4.095702061e+00 -1.685564965e-01 -1.548657697e+00 1.80 3.835089396e+00 -4.725484155e-01 -1.756358585e+00 1.82 3.588292029e+00 -7.509217086e-01 -1.938655277e+00 1.84 3.354286361e+00 -1.005218359e+00 -2.098023052e+00 1.86 3.132126090e+00 -1.236901643e+00 -2.236726661e+00 1.88 2.920936755e+00 -1.447362751e+00 -2.356836887e+00 1.90 2.719910831e+00 -1.637926480e+00 -2.460245764e+00 1.92 2.528303299e+00 -1.809856074e+00 -2.548680537e+00 1.94 2.345427667e+00 -1.964357271e+00 -2.623716428e+00 1.96 2.170652388e+00 -2.102581643e+00 -2.686788311e+00 1.98 2.003397648e+00 -2.225629282e+00 -2.739201344e+00 2.00 1.843132463e+00 -2.334551016e+00 -2.782140654e+00 2.02 1.689372092e+00 -2.423196581e+00 -2.816680135e+00 2.04 1.541675700e+00 -2.487988889e+00 -2.843790438e+00 2.06 1.399644255e+00 -2.533281279e+00 -2.864979858e+00 2.08 1.262918626e+00 -2.562794649e+00 -2.884381315e+00 2.10 1.131177868e+00 -2.579687948e+00 -2.902206789e+00 2.12 1.004137648e+00 -2.586622438e+00 -2.917972255e+00 2.14 8.815487986e-01 -2.585819988e+00 -2.931182424e+00 2.16 7.631959842e-01 -2.579115898e+00 -2.941329840e+00 2.18 6.488964472e-01 -2.568006620e+00 -2.947894047e+00 2.20 5.384988307e-01 -2.553692766e+00 -2.950340822e+00 2.22 4.318820531e-01 -2.537117771e+00 -2.948341033e+00 2.24 3.289542484e-01 -2.519002516e+00 -2.942428686e+00 2.26 2.296517168e-01 -2.499876258e+00 -2.933341704e+00 2.28 1.339379822e-01 -2.480104133e+00 -2.921801854e+00 2.30 4.180283729e-02 -2.459911509e+00 -2.908514292e+00 2.32 -4.673849376e-02 -2.439405419e+00 -2.894041208e+00 2.34 -1.316461139e-01 -2.418593314e+00 -2.878423651e+00 2.36 -2.128561113e-01 -2.397399305e+00 -2.861558721e+00 2.38 -2.902810525e-01 -2.375678116e+00 -2.843324837e+00 2.40 -3.638102777e-01 -2.353226816e+00 -2.823580940e+00 2.42 -4.333534662e-01 -2.329844631e+00 -2.802205819e+00 2.44 -4.989770538e-01 -2.305497751e+00 -2.779225553e+00 2.46 -5.607843791e-01 -2.280187972e+00 -2.754704861e+00 2.48 -6.188742724e-01 -2.253910452e+00 -2.728708545e+00 2.50 -6.733416584e-01 -2.226658678e+00 -2.701301494e+00 2.52 -7.243296927e-01 -2.198428429e+00 -2.672568666e+00 2.54 -7.719867799e-01 -2.169220807e+00 -2.642675071e+00 2.56 -8.164118554e-01 -2.139044463e+00 -2.611805799e+00 2.58 -8.577021648e-01 -2.107917108e+00 -2.580146012e+00 2.60 -8.959532786e-01 -2.075866471e+00 -2.547880973e+00 2.62 -9.312591109e-01 -2.042930695e+00 -2.515162330e+00 2.64 -9.637119397e-01 -2.009158328e+00 -2.482007117e+00 2.66 -9.934024430e-01 -1.974607946e+00 -2.448398760e+00 2.68 -1.020419676e+00 -1.939347480e+00 -2.414320773e+00 2.70 -1.044851066e+00 -1.903453311e+00 -2.379756773e+00 2.72 -1.066782469e+00 -1.867009199e+00 -2.344696636e+00 2.74 -1.086298272e+00 -1.830105065e+00 -2.309155088e+00 2.76 -1.103481297e+00 -1.792835680e+00 -2.273153139e+00 2.78 -1.118412689e+00 -1.755299333e+00 -2.236711899e+00 2.80 -1.131172245e+00 -1.717596444e+00 -2.199852567e+00 2.82 -1.141838390e+00 -1.679828230e+00 -2.162589983e+00 2.84 -1.150487653e+00 -1.642095405e+00 -2.124913276e+00 2.86 -1.157195576e+00 -1.604496873e+00 -2.086805229e+00 2.88 -1.162036099e+00 -1.567128517e+00 -2.048248726e+00 2.90 -1.165081375e+00 -1.530082135e+00 -2.009226761e+00 2.92 -1.166403120e+00 -1.493444543e+00 -1.969722437e+00 2.94 -1.166070212e+00 -1.457296685e+00 -1.929718971e+00 2.96 -1.164151981e+00 -1.421712489e+00 -1.889199699e+00 2.98 -1.160714315e+00 -1.386758634e+00 -1.848148103e+00 3.00 -1.155824180e+00 -1.352494330e+00 -1.806547791e+00 3.02 -1.149544387e+00 -1.318969686e+00 -1.764401032e+00 3.04 -1.141940033e+00 -1.286226814e+00 -1.721784419e+00 3.06 -1.133070399e+00 -1.254299254e+00 -1.678793258e+00 3.08 -1.122999206e+00 -1.223210596e+00 -1.635523215e+00 3.10 -1.111782410e+00 -1.192977854e+00 -1.592069983e+00 3.12 -1.099480871e+00 -1.163606436e+00 -1.548529108e+00 3.14 -1.086151078e+00 -1.135097275e+00 -1.504996793e+00 3.16 -1.071845574e+00 -1.107438641e+00 -1.461569619e+00 3.18 -1.056626828e+00 -1.080617132e+00 -1.418343135e+00 3.20 -1.040539609e+00 -1.054604922e+00 -1.375415088e+00 3.22 -1.023637818e+00 -1.029376839e+00 -1.332881500e+00 3.24 -1.005984803e+00 -1.004890334e+00 -1.290838520e+00 3.26 -9.876104740e-01 -9.811076301e-01 -1.249383396e+00 3.28 -9.685665636e-01 -9.579816874e-01 -1.208610589e+00 3.30 -9.489236968e-01 -9.354546046e-01 -1.168619344e+00 3.32 -9.287097350e-01 -9.134883195e-01 -1.129481945e+00 3.34 -9.079321357e-01 -8.920086163e-01 -1.091191244e+00 3.36 -8.866836945e-01 -8.709582482e-01 -1.053717381e+00 3.38 -8.650612375e-01 -8.503090057e-01 -1.017023121e+00 3.40 -8.427693771e-01 -8.299589418e-01 -9.810953349e-01 3.42 -8.194792409e-01 -8.098370572e-01 -9.458775775e-01 3.44 -7.959956569e-01 -7.899527862e-01 -9.113582862e-01 3.46 -7.729696782e-01 -7.702438111e-01 -8.775258942e-01 3.48 -7.508856324e-01 -7.498327407e-01 -8.442774010e-01 3.50 -7.303719408e-01 -7.292950948e-01 -8.116485099e-01 3.52 -7.115590155e-01 -7.094582570e-01 -7.796857425e-01 3.54 -6.925008018e-01 -6.909061247e-01 -7.474737971e-01 3.56 -6.717334663e-01 -6.743216068e-01 -7.154836101e-01 3.58 -6.483375622e-01 -6.597508516e-01 -6.848388651e-01 3.60 -6.218292760e-01 -6.446664569e-01 -6.563111886e-01 3.62 -5.920663821e-01 -6.272091034e-01 -6.309251905e-01 3.64 -5.591391476e-01 -6.062702262e-01 -6.076510965e-01 3.66 -5.232255117e-01 -5.813283312e-01 -5.833499626e-01 3.68 -4.857049165e-01 -5.523096016e-01 -5.560466630e-01 3.70 -4.479015602e-01 -5.192813703e-01 -5.247132102e-01 3.72 -4.107911158e-01 -4.834091255e-01 -4.890419180e-01 3.74 -3.750689344e-01 -4.465321943e-01 -4.491181029e-01 3.76 -3.412076726e-01 -4.099846855e-01 -4.060780703e-01 3.78 -3.095055835e-01 -3.746934123e-01 -3.623273036e-01 3.80 -2.801266081e-01 -3.412690996e-01 -3.196149908e-01 3.82 -2.531333114e-01 -3.100815377e-01 -2.791072401e-01 3.84 -2.285136305e-01 -2.813207501e-01 -2.415275428e-01 3.86 -2.062022757e-01 -2.550461827e-01 -2.072703824e-01 3.88 -1.860975922e-01 -2.312256181e-01 -1.764918921e-01 3.90 -1.680745848e-01 -2.097654191e-01 -1.491810692e-01 3.92 -1.519947272e-01 -1.905335095e-01 -1.252146800e-01 3.94 -1.377131322e-01 -1.733763369e-01 -1.043986551e-01 3.96 -1.250835652e-01 -1.581309433e-01 -8.649843186e-02 3.98 -1.139617516e-01 -1.446331346e-01 -7.126040446e-02 4.00 -1.042073392e-01 -1.327225313e-01 -5.842635390e-02 4.02 -9.568484812e-02 -1.222453127e-01 -4.774245714e-02 4.04 -8.826388494e-02 -1.130551778e-01 -3.896424555e-02 4.06 -8.181883076e-02 -1.050131227e-01 -3.185862830e-02 4.08 -7.622822222e-02 -9.798638452e-02 -2.620393077e-02 4.10 -7.137394003e-02 -9.184693548e-02 -2.178867995e-02 4.12 -6.714035252e-02 -8.646980103e-02 -1.840972032e-02 4.14 -6.341348029e-02 -8.173131089e-02 -1.587010100e-02 4.16 -6.008026282e-02 -7.750758950e-02 -1.397705319e-02 4.18 -5.702795105e-02 -7.367321499e-02 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