# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = HeW3 # 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 2022-12-14 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 1.837554717e+03 nan nan 0.92 1.636372835e+03 nan nan 0.94 1.460607690e+03 nan nan 0.96 1.306738740e+03 nan nan 0.98 1.171564941e+03 nan nan 1.00 1.052254579e+03 1.721002388e+03 2.033020681e+03 1.02 9.348518553e+02 1.531291467e+03 1.812356269e+03 1.04 8.316028187e+02 1.364649127e+03 1.617630539e+03 1.06 7.407482091e+02 1.218715640e+03 1.445652897e+03 1.08 6.610766514e+02 1.090214242e+03 1.293581899e+03 1.10 5.909928260e+02 9.767152435e+02 1.158918038e+03 1.12 5.290573752e+02 8.763267609e+02 1.039513344e+03 1.14 4.742998257e+02 7.869352842e+02 9.335531877e+02 1.16 4.258300778e+02 7.074877048e+02 8.397052979e+02 1.18 3.817357106e+02 6.368849763e+02 7.568453796e+02 1.20 3.424922966e+02 5.740092425e+02 6.831379483e+02 1.22 3.075935650e+02 5.179108206e+02 6.174103737e+02 1.24 2.764624181e+02 4.681211780e+02 5.586896858e+02 1.26 2.486179399e+02 4.235988356e+02 5.061330348e+02 1.28 2.236467990e+02 3.836383468e+02 4.590086953e+02 1.30 2.012064674e+02 3.477532959e+02 4.167015757e+02 1.32 1.810343666e+02 3.147436736e+02 3.775507221e+02 1.34 1.628873986e+02 2.851344760e+02 3.424132035e+02 1.36 1.465567345e+02 2.585800570e+02 3.107850433e+02 1.38 1.318923240e+02 2.347614853e+02 2.822347075e+02 1.40 1.187673984e+02 2.133302822e+02 2.564096149e+02 1.42 1.070116459e+02 1.939612593e+02 2.330881440e+02 1.44 9.641513477e+01 1.763878534e+02 2.120908475e+02 1.46 8.679502024e+01 1.603976054e+02 1.930561437e+02 1.48 7.803597051e+01 1.458025067e+02 1.758158515e+02 1.50 7.007799240e+01 1.324535515e+02 1.602279270e+02 1.52 6.284276712e+01 1.202314036e+02 1.461546260e+02 1.54 5.626136147e+01 1.090302877e+02 1.334164870e+02 1.56 5.027379253e+01 9.876288162e+01 1.218366325e+02 1.58 4.482401756e+01 8.936191281e+01 1.112602593e+02 1.60 3.985968511e+01 8.078516670e+01 1.015721676e+02 1.62 3.533274359e+01 7.299202572e+01 9.266986707e+01 1.64 3.128644485e+01 6.590465252e+01 8.446738066e+01 1.66 2.772573750e+01 5.945211608e+01 7.689502661e+01 1.68 2.446541783e+01 5.357865988e+01 6.991274232e+01 1.70 2.149205198e+01 4.823619904e+01 6.346632927e+01 1.72 1.879398884e+01 4.337481951e+01 5.750153112e+01 1.74 1.635868728e+01 3.899344325e+01 5.197726855e+01 1.76 1.417076750e+01 3.505685470e+01 4.685923194e+01 1.78 1.221554468e+01 3.145384246e+01 4.211987714e+01 1.80 1.047859693e+01 2.814977597e+01 3.773706650e+01 1.82 8.939324391e+00 2.511619582e+01 3.369538526e+01 1.84 7.573414031e+00 2.233055892e+01 2.998863598e+01 1.86 6.359767377e+00 1.977268119e+01 2.660997956e+01 1.88 5.278492744e+00 1.742513316e+01 2.353719690e+01 1.90 4.310287523e+00 1.527227946e+01 2.074339585e+01 1.92 3.436092648e+00 1.330127143e+01 1.820182491e+01 1.94 2.637908836e+00 1.150265336e+01 1.589148811e+01 1.96 1.899787901e+00 9.869025724e+00 1.379642863e+01 1.98 1.208447274e+00 8.393231262e+00 1.190208063e+01 2.00 5.583340945e-01 7.066166445e+00 1.019833529e+01 2.02 -8.836237599e-03 5.994061181e+00 8.849999773e+00 2.04 -5.473889688e-01 5.023884268e+00 7.632917620e+00 2.06 -1.057377287e+00 4.144152684e+00 6.535046363e+00 2.08 -1.534017407e+00 3.344270576e+00 5.545341652e+00 2.10 -1.970907702e+00 2.614716634e+00 4.653225143e+00 2.12 -2.361425116e+00 1.949137305e+00 3.849078596e+00 2.14 -2.700739345e+00 1.341728885e+00 3.122771764e+00 2.16 -2.994227273e+00 7.865542633e-01 2.464663458e+00 2.18 -3.250567422e+00 2.777398955e-01 1.865720091e+00 2.20 -3.477918329e+00 -1.889609996e-01 1.317162406e+00 2.22 -3.683631657e+00 -6.167917873e-01 8.113162145e-01 2.24 -3.871087097e+00 -1.007069032e+00 3.439486254e-01 2.26 -4.041795773e+00 -1.360223075e+00 -8.816036588e-02 2.28 -4.198040357e+00 -1.679298067e+00 -4.881462111e-01 2.30 -4.342365569e+00 -1.970394890e+00 -8.598292174e-01 2.32 -4.476225770e+00 -2.239339902e+00 -1.207155507e+00 2.34 -4.600324828e+00 -2.491558094e+00 -1.533466390e+00 2.36 -4.715124687e+00 -2.731368535e+00 -1.841679126e+00 2.38 -4.820916000e+00 -2.961032586e+00 -2.134389486e+00 2.40 -4.917863368e+00 -3.182292831e+00 -2.413866704e+00 2.42 -5.005995337e+00 -3.396459817e+00 -2.681685154e+00 2.44 -5.085358738e+00 -3.603977757e+00 -2.937759805e+00 2.46 -5.156042590e+00 -3.804978862e+00 -3.182358195e+00 2.48 -5.217899814e+00 -3.999392031e+00 -3.416273329e+00 2.50 -5.270533364e+00 -4.187160219e+00 -3.640464645e+00 2.52 -5.313379297e+00 -4.367770365e+00 -3.855304460e+00 2.54 -5.345340882e+00 -4.538691700e+00 -4.058283838e+00 2.56 -5.365224114e+00 -4.696797071e+00 -4.246005424e+00 2.58 -5.371794390e+00 -4.838839168e+00 -4.414716512e+00 2.60 -5.363758029e+00 -4.961766935e+00 -4.560381977e+00 2.62 -5.340150129e+00 -5.063697262e+00 -4.680295276e+00 2.64 -5.301943183e+00 -5.146310707e+00 -4.777505938e+00 2.66 -5.251172022e+00 -5.212093062e+00 -4.856265153e+00 2.68 -5.189888820e+00 -5.263422587e+00 -4.920620178e+00 2.70 -5.120059705e+00 -5.302576793e+00 -4.974410159e+00 2.72 -5.043335160e+00 -5.331446074e+00 -5.020803891e+00 2.74 -4.960933376e+00 -5.350667545e+00 -5.060972155e+00 2.76 -4.873980547e+00 -5.360557592e+00 -5.095593279e+00 2.78 -4.783603811e+00 -5.361461127e+00 -5.125328744e+00 2.80 -4.690760938e+00 -5.354049925e+00 -5.150789681e+00 2.82 -4.596075128e+00 -5.339250834e+00 -5.172517088e+00 2.84 -4.499939709e+00 -5.317756477e+00 -5.190683874e+00 2.86 -4.402716302e+00 -5.290161660e+00 -5.205302014e+00 2.88 -4.304798919e+00 -5.257056613e+00 -5.216383833e+00 2.90 -4.206692415e+00 -5.219049164e+00 -5.223924621e+00 2.92 -4.108946775e+00 -5.176745096e+00 -5.227896216e+00 2.94 -4.012123125e+00 -5.130743389e+00 -5.228270844e+00 2.96 -3.916741295e+00 -5.081610330e+00 -5.225011493e+00 2.98 -3.823139299e+00 -5.029712795e+00 -5.218071354e+00 3.00 -3.731625246e+00 -4.975320156e+00 -5.207503106e+00 3.02 -3.642518828e+00 -4.918652183e+00 -5.193386941e+00 3.04 -3.556096233e+00 -4.859763620e+00 -5.175519104e+00 3.06 -3.472414351e+00 -4.798671461e+00 -5.153621173e+00 3.08 -3.391392989e+00 -4.735393715e+00 -5.127409320e+00 3.10 -3.312927329e+00 -4.669940987e+00 -5.096593511e+00 3.12 -3.236899517e+00 -4.602323976e+00 -5.060880247e+00 3.14 -3.163129118e+00 -4.532528319e+00 -5.019975679e+00 3.16 -3.091409821e+00 -4.460461466e+00 -4.973585848e+00 3.18 -3.021530968e+00 -4.386021110e+00 -4.921413311e+00 3.20 -2.953277150e+00 -4.309110197e+00 -4.863163008e+00 3.22 -2.886456196e+00 -4.229715324e+00 -4.798703160e+00 3.24 -2.820952354e+00 -4.148100040e+00 -4.728441006e+00 3.26 -2.756760937e+00 -4.064576585e+00 -4.652914447e+00 3.28 -2.693772443e+00 -3.979457018e+00 -4.572653431e+00 3.30 -2.631873953e+00 -3.893052590e+00 -4.488177127e+00 3.32 -2.570932255e+00 -3.805662321e+00 -4.400012680e+00 3.34 -2.510822905e+00 -3.717595235e+00 -4.308729342e+00 3.36 -2.451421308e+00 -3.629168216e+00 -4.214909119e+00 3.38 -2.392637703e+00 -3.540699735e+00 -4.119136732e+00 3.40 -2.334410507e+00 -3.452510040e+00 -4.021999917e+00 3.42 -2.276665089e+00 -3.364879244e+00 -3.924024900e+00 3.44 -2.219279444e+00 -3.277875575e+00 -3.825486046e+00 3.46 -2.162220947e+00 -3.191666194e+00 -3.726598519e+00 3.48 -2.105549895e+00 -3.106279130e+00 -3.627583123e+00 3.50 -2.049328784e+00 -3.021780484e+00 -3.528673561e+00 3.52 -1.993618668e+00 -2.938234199e+00 -3.430114172e+00 3.54 -1.938478947e+00 -2.855708070e+00 -3.332157302e+00 3.56 -1.883967121e+00 -2.774274737e+00 -3.235062695e+00 3.58 -1.830138508e+00 -2.694025768e+00 -3.139096882e+00 3.60 -1.777045974e+00 -2.615075634e+00 -3.044537298e+00 3.62 -1.724735063e+00 -2.537531212e+00 -2.951646738e+00 3.64 -1.673224491e+00 -2.461437567e+00 -2.860592879e+00 3.66 -1.622522839e+00 -2.386854732e+00 -2.771531969e+00 3.68 -1.572635096e+00 -2.313912508e+00 -2.684638007e+00 3.70 -1.523608680e+00 -2.242765216e+00 -2.600104715e+00 3.72 -1.475558827e+00 -2.173552926e+00 -2.518106674e+00 3.74 -1.428542974e+00 -2.106302675e+00 -2.438669393e+00 3.76 -1.382600426e+00 -2.041009312e+00 -2.361777563e+00 3.78 -1.337765588e+00 -1.977664344e+00 -2.287418847e+00 3.80 -1.294062893e+00 -1.916255431e+00 -2.215583608e+00 3.82 -1.251511993e+00 -1.856760130e+00 -2.146252786e+00 3.84 -1.210122374e+00 -1.799129068e+00 -2.079371786e+00 3.86 -1.169899124e+00 -1.743302538e+00 -2.014876091e+00 3.88 -1.130844472e+00 -1.689214407e+00 -1.952699608e+00 3.90 -1.092957179e+00 -1.636791195e+00 -1.892774396e+00 3.92 -1.056231984e+00 -1.585965450e+00 -1.835030324e+00 3.94 -1.020658818e+00 -1.536701152e+00 -1.779394718e+00 3.96 -9.862182206e-01 -1.488965610e+00 -1.725768676e+00 3.98 -9.528831385e-01 -1.442723325e+00 -1.674120370e+00 4.00 -9.206223292e-01 -1.397935074e+00 -1.624342771e+00 4.02 -8.893958352e-01 -1.354551289e+00 -1.576344058e+00 4.04 -8.591863191e-01 -1.312505015e+00 -1.530010169e+00 4.06 -8.299700381e-01 -1.271721316e+00 -1.485216873e+00 4.08 -8.017290638e-01 -1.232119324e+00 -1.441833148e+00 4.10 -7.744217802e-01 -1.193611341e+00 -1.399720260e+00 4.12 -7.480272642e-01 -1.156110989e+00 -1.358742503e+00 4.14 -7.225080720e-01 -1.119562373e+00 -1.318804811e+00 4.16 -6.978501822e-01 -1.083916163e+00 -1.279822023e+00 4.18 -6.740551638e-01 -1.049121117e+00 -1.241707695e+00 4.20 -6.510426025e-01 -1.015120883e+00 -1.204373742e+00 4.22 -6.287941195e-01 -9.818672731e-01 -1.167748693e+00 4.24 -6.073384471e-01 -9.493610497e-01 -1.131833245e+00 4.26 -5.866223886e-01 -9.176059124e-01 -1.096643677e+00 4.28 -5.660379881e-01 -8.866214910e-01 -1.062192509e+00 4.30 -5.459560632e-01 -8.564153380e-01 -1.028487854e+00 4.32 -5.268120432e-01 -8.270084434e-01 -9.955331996e-01 4.34 -5.088595508e-01 -7.983921049e-01 -9.633252036e-01 4.36 -4.922626562e-01 -7.705706694e-01 -9.318524749e-01 4.38 -4.774487174e-01 -7.435448506e-01 -9.010984751e-01 4.40 -4.640661132e-01 -7.172523798e-01 -8.710333043e-01 4.42 -4.509439510e-01 -6.916942639e-01 -8.416182597e-01 4.44 -4.372951629e-01 -6.668703198e-01 -8.128051374e-01 4.46 -4.226202747e-01 -6.423781110e-01 -7.845278101e-01 4.48 -4.066216814e-01 -6.181727726e-01 -7.567059736e-01 4.50 -3.891357075e-01 -5.946657953e-01 -7.292459233e-01 4.52 -3.700976219e-01 -5.720920083e-01 -7.020343411e-01 4.54 -3.495707248e-01 -5.506651891e-01 -6.751071519e-01 4.56 -3.275658971e-01 -5.308167975e-01 -6.484403189e-01 4.58 -3.046256280e-01 -5.117457197e-01 -6.220717663e-01 4.60 -2.813978721e-01 -4.924546174e-01 -5.961161553e-01 4.62 -2.583829319e-01 -4.721146339e-01 -5.700426012e-01 4.64 -2.359575565e-01 -4.503837170e-01 -5.438858086e-01 4.66 -2.143974859e-01 -4.275098386e-01 -5.187941925e-01 4.68 -1.938962893e-01 -4.037760290e-01 -4.955351688e-01 4.70 -1.745811476e-01 -3.795428964e-01 -4.750079645e-01 4.72 -1.565262099e-01 -3.549398161e-01 -4.563806193e-01 4.74 -1.397638120e-01 -3.298345970e-01 -4.369734130e-01 4.76 -1.242938193e-01 -3.042600402e-01 -4.152052506e-01 4.78 -1.100913356e-01 -2.783646059e-01 -3.903512674e-01 4.80 -9.711299764e-02 -2.523647552e-01 -3.622886625e-01 4.82 -8.530195395e-02 -2.264651662e-01 -3.311665846e-01 4.84 -7.459160762e-02 -2.010532543e-01 -2.979168887e-01 4.86 -6.490907782e-02 -1.767555230e-01 -2.643626059e-01 4.88 -5.617772911e-02 -1.539669379e-01 -2.317585841e-01 4.90 -4.831899486e-02 -1.328939439e-01 -2.008837316e-01 4.92 -4.125905393e-02 -1.136210494e-01 -1.721904009e-01 4.94 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-2.335245889e-05 5.30 6.686739504e-12 1.783126569e-11 2.674691836e-11 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 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