# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Sordelet-D-J-Kramer-M-J--Cu-Zr # implementation = 2007--Mendelev-M-I--Cu-Zr--LAMMPS--ipr1 # composition = Cu3Zr # 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 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 2.308977251e+04 nan nan 1.14 1.921529203e+04 nan nan 1.16 1.560452595e+04 nan nan 1.18 1.235155576e+04 nan nan 1.20 9.774329273e+03 nan nan 1.22 7.752241390e+03 nan nan 1.24 6.161622524e+03 1.986939758e+04 nan 1.26 4.907320367e+03 1.650934307e+04 2.250720587e+04 1.28 3.915879680e+03 1.338388182e+04 1.907395731e+04 1.30 3.130424828e+03 1.079045559e+04 1.585067046e+04 1.32 2.506809682e+03 8.716425493e+03 1.288278207e+04 1.34 2.010700943e+03 7.054093397e+03 1.045222221e+04 1.36 1.615318515e+03 5.718889300e+03 8.496070111e+03 1.38 1.299624872e+03 4.644232249e+03 6.918275833e+03 1.40 1.047084695e+03 3.777549244e+03 5.642960578e+03 1.42 8.446951626e+02 3.077250490e+03 4.610027677e+03 1.44 6.822204208e+02 2.510394050e+03 3.771781221e+03 1.46 5.515730291e+02 2.050757579e+03 3.090277866e+03 1.48 4.463586425e+02 1.677457130e+03 2.535236054e+03 1.50 3.615607067e+02 1.373806796e+03 2.082415977e+03 1.52 2.931195702e+02 1.126431172e+03 1.712377238e+03 1.54 2.378068676e+02 9.245837850e+02 1.409518372e+03 1.56 1.930482098e+02 7.596187537e+02 1.161300235e+03 1.58 1.567825687e+02 6.245974711e+02 9.575992533e+02 1.60 1.273533756e+02 5.139312377e+02 7.902173386e+02 1.62 1.034232185e+02 4.231147528e+02 6.525064038e+02 1.64 8.393353093e+01 3.485163325e+02 5.390783128e+02 1.66 6.812511328e+01 2.871870405e+02 4.455680986e+02 1.68 5.529856235e+01 2.367237870e+02 3.684087956e+02 1.70 4.488022005e+01 1.951665820e+02 3.046900624e+02 1.72 3.640622129e+01 1.609147795e+02 2.520288448e+02 1.74 2.950052488e+01 1.326538625e+02 2.084710544e+02 1.76 2.385649204e+01 1.093021610e+02 1.724094768e+02 1.78 1.922703385e+01 8.997954760e+01 1.425190152e+02 1.80 1.541592614e+01 7.404472746e+01 1.177110713e+02 1.82 1.227922215e+01 6.092236314e+01 9.711884911e+01 1.84 9.702289909e+00 5.011648296e+01 8.006196347e+01 1.86 7.581349584e+00 4.121240820e+01 6.600866590e+01 1.88 5.831467214e+00 3.387262766e+01 5.443831282e+01 1.90 4.384031962e+00 2.781971649e+01 4.491454351e+01 1.92 3.183655314e+00 2.282587291e+01 3.707583836e+01 1.94 2.185053082e+00 1.870448672e+01 3.062245454e+01 1.96 1.349635029e+00 1.530176590e+01 2.530529239e+01 1.98 6.431573169e-01 1.249056988e+01 2.091616546e+01 2.00 3.646132728e-02 1.016471106e+01 1.728026904e+01 2.02 -4.937398397e-01 8.233870914e+00 1.425203219e+01 2.04 -9.635286319e-01 6.620921590e+00 1.171190653e+01 2.06 -1.379600903e+00 5.260890505e+00 9.564483138e+00 2.08 -1.742907187e+00 4.099776467e+00 7.737650029e+00 2.10 -2.056385913e+00 3.093748680e+00 6.181609721e+00 2.12 -2.325494634e+00 2.208938624e+00 4.859054613e+00 2.14 -2.556266649e+00 1.422383915e+00 3.735808271e+00 2.16 -2.754226703e+00 7.211330758e-01 2.781658178e+00 2.18 -2.924151128e+00 9.763770605e-02 1.970421050e+00 2.20 -3.070728982e+00 -4.515262392e-01 1.278912160e+00 2.22 -3.199030708e+00 -9.279973129e-01 6.869415574e-01 2.24 -3.312771949e+00 -1.335865302e+00 1.773707562e-01 2.26 -3.414267396e+00 -1.681956653e+00 -2.641304155e-01 2.28 -3.505493955e+00 -1.974290551e+00 -6.496954547e-01 2.30 -3.588681985e+00 -2.221288765e+00 -9.901490949e-01 2.32 -3.665909147e+00 -2.431310783e+00 -1.295576645e+00 2.34 -3.738917194e+00 -2.612311508e+00 -1.574901001e+00 2.36 -3.808860024e+00 -2.771551033e+00 -1.835183243e+00 2.38 -3.875830795e+00 -2.915275961e+00 -2.081599405e+00 2.40 -3.938206120e+00 -3.048860409e+00 -2.317485551e+00 2.42 -3.991997750e+00 -3.177092529e+00 -2.544258236e+00 2.44 -4.032630314e+00 -3.302944079e+00 -2.761603268e+00 2.46 -4.057185285e+00 -3.427379312e+00 -2.967532828e+00 2.48 -4.064300945e+00 -3.549782693e+00 -3.158405031e+00 2.50 -4.053898119e+00 -3.668166452e+00 -3.330289976e+00 2.52 -4.027080049e+00 -3.779564199e+00 -3.480212906e+00 2.54 -3.986823200e+00 -3.880870067e+00 -3.606622033e+00 2.56 -3.936457404e+00 -3.969870156e+00 -3.709709876e+00 2.58 -3.877049215e+00 -4.045042775e+00 -3.790880783e+00 2.60 -3.810062754e+00 -4.105255651e+00 -3.852283677e+00 2.62 -3.737282967e+00 -4.149783896e+00 -3.896622978e+00 2.64 -3.661056260e+00 -4.178384589e+00 -3.926911414e+00 2.66 -3.584089434e+00 -4.191338861e+00 -3.946238093e+00 2.68 -3.509049530e+00 -4.189443913e+00 -3.957564992e+00 2.70 -3.438060076e+00 -4.174114143e+00 -3.963573544e+00 2.72 -3.372275267e+00 -4.147546330e+00 -3.966525163e+00 2.74 -3.311891575e+00 -4.111575958e+00 -3.968075102e+00 2.76 -3.256279375e+00 -4.067752795e+00 -3.969127149e+00 2.78 -3.204223951e+00 -4.017797276e+00 -3.969725031e+00 2.80 -3.154254555e+00 -3.964337413e+00 -3.969117388e+00 2.82 -3.104932434e+00 -3.909560166e+00 -3.966275618e+00 2.84 -3.055194570e+00 -3.854720946e+00 -3.960826674e+00 2.86 -3.004421045e+00 -3.800684926e+00 -3.952752118e+00 2.88 -2.952179493e+00 -3.747068545e+00 -3.940469621e+00 2.90 -2.898205176e+00 -3.692301207e+00 -3.923069751e+00 2.92 -2.842423720e+00 -3.634917209e+00 -3.899945104e+00 2.94 -2.784955377e+00 -3.574038180e+00 -3.870641096e+00 2.96 -2.726096667e+00 -3.509298636e+00 -3.835140869e+00 2.98 -2.666277446e+00 -3.440768334e+00 -3.793817776e+00 3.00 -2.605992373e+00 -3.368829747e+00 -3.747357616e+00 3.02 -2.545706851e+00 -3.294135507e+00 -3.696558998e+00 3.04 -2.485742280e+00 -3.217626071e+00 -3.642181943e+00 3.06 -2.426116058e+00 -3.140409440e+00 -3.584999928e+00 3.08 -2.366522519e+00 -3.063568074e+00 -3.525812006e+00 3.10 -2.306790745e+00 -2.988073753e+00 -3.465424027e+00 3.12 -2.246996821e+00 -2.914742390e+00 -3.404635112e+00 3.14 -2.187367384e+00 -2.844222032e+00 -3.344124888e+00 3.16 -2.128194140e+00 -2.777002764e+00 -3.284248928e+00 3.18 -2.069767386e+00 -2.713399232e+00 -3.224783616e+00 3.20 -2.012333510e+00 -2.653541745e+00 -3.164794672e+00 3.22 -1.956081266e+00 -2.597390014e+00 -3.103365995e+00 3.24 -1.901140817e+00 -2.544753531e+00 -3.040038437e+00 3.26 -1.847565284e+00 -2.495316246e+00 -2.974710127e+00 3.28 -1.795337197e+00 -2.448664222e+00 -2.907525629e+00 3.30 -1.744408507e+00 -2.404314658e+00 -2.838780654e+00 3.32 -1.694771298e+00 -2.361745448e+00 -2.768844629e+00 3.34 -1.646536099e+00 -2.320424405e+00 -2.698103464e+00 3.36 -1.599864741e+00 -2.279836590e+00 -2.626925611e+00 3.38 -1.554879974e+00 -2.239508854e+00 -2.555654591e+00 3.40 -1.511658057e+00 -2.199031291e+00 -2.484631836e+00 3.42 -1.470228434e+00 -2.158074922e+00 -2.414254119e+00 3.44 -1.430574358e+00 -2.116405502e+00 -2.344979635e+00 3.46 -1.392634099e+00 -2.073890640e+00 -2.277258546e+00 3.48 -1.356303169e+00 -2.030496405e+00 -2.211517826e+00 3.50 -1.321452071e+00 -1.986265751e+00 -2.148149565e+00 3.52 -1.287955022e+00 -1.941287641e+00 -2.087482050e+00 3.54 -1.255699525e+00 -1.895690489e+00 -2.029766398e+00 3.56 -1.224592454e+00 -1.849636709e+00 -1.975171078e+00 3.58 -1.194566385e+00 -1.803314199e+00 -1.923780548e+00 3.60 -1.165579668e+00 -1.756925609e+00 -1.875597239e+00 3.62 -1.137575158e+00 -1.710676698e+00 -1.830546472e+00 3.64 -1.110456538e+00 -1.664764991e+00 -1.788483616e+00 3.66 -1.084102146e+00 -1.619370221e+00 -1.749203039e+00 3.68 -1.058378977e+00 -1.574648206e+00 -1.712448372e+00 3.70 -1.033154203e+00 -1.530732328e+00 -1.677923670e+00 3.72 -1.008304179e+00 -1.487746438e+00 -1.645304998e+00 3.74 -9.837211316e-01 -1.445805109e+00 -1.614252225e+00 3.76 -9.593177736e-01 -1.405007223e+00 -1.584420550e+00 3.78 -9.350297196e-01 -1.365433583e+00 -1.555471597e+00 3.80 -9.108158208e-01 -1.327149958e+00 -1.527083810e+00 3.82 -8.866565958e-01 -1.290214122e+00 -1.498961959e+00 3.84 -8.625510136e-01 -1.254661087e+00 -1.470846104e+00 3.86 -8.385116966e-01 -1.220479913e+00 -1.442519564e+00 3.88 -8.145583525e-01 -1.187613717e+00 -1.413815144e+00 3.90 -7.907097075e-01 -1.155967608e+00 -1.384619891e+00 3.92 -7.669741168e-01 -1.125423128e+00 -1.354878390e+00 3.94 -7.433441251e-01 -1.095860114e+00 -1.324594512e+00 3.96 -7.198333262e-01 -1.067187123e+00 -1.293831730e+00 3.98 -6.965035074e-01 -1.039380981e+00 -1.262711835e+00 4.00 -6.734499102e-01 -1.012501344e+00 -1.231409977e+00 4.02 -6.507855927e-01 -9.866300083e-01 -1.200145441e+00 4.04 -6.286278844e-01 -9.618299869e-01 -1.169148206e+00 4.06 -6.070870643e-01 -9.381287469e-01 -1.138628737e+00 4.08 -5.862574565e-01 -9.155201852e-01 -1.108774707e+00 4.10 -5.662110282e-01 -8.939678120e-01 -1.079749052e+00 4.12 -5.469937941e-01 -8.734074872e-01 -1.051687090e+00 4.14 -5.286251123e-01 -8.537495478e-01 -1.024692995e+00 4.16 -5.111001784e-01 -8.348805250e-01 -9.988361820e-01 4.18 -4.943959645e-01 -8.166673455e-01 -9.741479771e-01 4.20 -4.784809269e-01 -7.989792422e-01 -9.506191716e-01 4.22 -4.633283927e-01 -7.817017275e-01 -9.281989031e-01 4.24 -4.489287436e-01 -7.647357486e-01 -9.067955312e-01 4.26 -4.352733498e-01 -7.479962607e-01 -8.862802248e-01 4.28 -4.223387548e-01 -7.314111779e-01 -8.664955934e-01 4.30 -4.100866361e-01 -7.149205910e-01 -8.472659830e-01 4.32 -3.984672479e-01 -6.984762753e-01 -8.284062679e-01 4.34 -3.874179690e-01 -6.820414308e-01 -8.097336368e-01 4.36 -3.768702738e-01 -6.655905454e-01 -7.910834033e-01 4.38 -3.667456137e-01 -6.491094256e-01 -7.723295070e-01 4.40 -3.569663346e-01 -6.325952876e-01 -7.534095711e-01 4.42 -3.474479357e-01 -6.160568592e-01 -7.343292380e-01 4.44 -3.381128701e-01 -5.995138145e-01 -7.151192679e-01 4.46 -3.288864668e-01 -5.829960812e-01 -6.958205545e-01 4.48 -3.196951316e-01 -5.665433850e-01 -6.764824496e-01 4.50 -3.104867250e-01 -5.502048504e-01 -6.571612137e-01 4.52 -3.012141129e-01 -5.340383456e-01 -6.379183417e-01 4.54 -2.918245531e-01 -5.181089084e-01 -6.188187677e-01 4.56 -2.823205761e-01 -5.024876136e-01 -5.999289808e-01 4.58 -2.727092703e-01 -4.872491673e-01 -5.813152416e-01 4.60 -2.628532283e-01 -4.724697733e-01 -5.630417710e-01 4.62 -2.527562290e-01 -4.582239034e-01 -5.451689541e-01 4.64 -2.425963314e-01 -4.445804113e-01 -5.277515138e-01 4.66 -2.327568946e-01 -4.315982421e-01 -5.108367478e-01 4.68 -2.235600287e-01 -4.193219063e-01 -4.944628376e-01 4.70 -2.154024370e-01 -4.077729813e-01 -4.786568005e-01 4.72 -2.081163703e-01 -3.969481283e-01 -4.634326946e-01 4.74 -2.008712932e-01 -3.868053096e-01 -4.487904704e-01 4.76 -1.932139428e-01 -3.772582038e-01 -4.347132085e-01 4.78 -1.849738706e-01 -3.681687643e-01 -4.211657983e-01 4.80 -1.761614961e-01 -3.593670340e-01 -4.080938888e-01 4.82 -1.669159559e-01 -3.506894976e-01 -3.954216431e-01 4.84 -1.576109346e-01 -3.420084334e-01 -3.830745990e-01 4.86 -1.485306737e-01 -3.332368153e-01 -3.709916725e-01 4.88 -1.398846301e-01 -3.242682039e-01 -3.591306893e-01 4.90 -1.319417918e-01 -3.150362322e-01 -3.474561758e-01 4.92 -1.248051333e-01 -3.056002759e-01 -3.359449312e-01 4.94 -1.184159096e-01 -2.960011120e-01 -3.245816528e-01 4.96 -1.126350102e-01 -2.862925766e-01 -3.133466337e-01 4.98 -1.073217859e-01 -2.765506907e-01 -3.022401714e-01 5.00 -1.023474239e-01 -2.667973255e-01 -2.912517075e-01 5.02 -9.759956557e-02 -2.567866075e-01 -2.803643434e-01 5.04 -9.298460492e-02 -2.466027135e-01 -2.695997157e-01 5.06 -8.842839397e-02 -2.363600318e-01 -2.589533760e-01 5.08 -8.387577481e-02 -2.261243468e-01 -2.481735795e-01 5.10 -7.928934884e-02 -2.160046696e-01 -2.374939877e-01 5.12 -7.464778416e-02 -2.060917400e-01 -2.271880777e-01 5.14 -6.994386038e-02 -1.961023548e-01 -2.174558902e-01 5.16 -6.518240969e-02 -1.858704436e-01 -2.085647538e-01 5.18 -6.037826802e-02 -1.754609300e-01 -2.002682724e-01 5.20 -5.555432621e-02 -1.647261672e-01 -1.919294362e-01 5.22 -5.073968963e-02 -1.535495081e-01 -1.832335496e-01 5.24 -4.596803615e-02 -1.419221345e-01 -1.740469957e-01 5.26 -4.127611803e-02 -1.299335522e-01 -1.644322220e-01 5.28 -3.670249758e-02 -1.179080303e-01 -1.542068368e-01 5.30 -3.228640314e-02 -1.061358954e-01 -1.431823007e-01 5.32 -2.806682023e-02 -9.486823020e-02 -1.316146228e-01 5.34 -2.408171444e-02 -8.441360142e-02 -1.199574013e-01 5.36 -2.036742103e-02 -7.499627647e-02 -1.085838286e-01 5.38 -1.695814760e-02 -6.675785714e-02 -9.777341640e-02 5.40 -1.388475731e-02 -5.977392288e-02 -8.787194206e-02 5.42 -1.117274784e-02 -5.406617845e-02 -7.916104080e-02 5.44 -8.841764794e-03 -4.961077529e-02 -7.178921662e-02 5.46 -6.905621191e-03 -4.634340925e-02 -6.579650937e-02 5.48 -5.372379915e-03 -4.416158675e-02 -6.113099932e-02 5.50 -4.244528416e-03 -4.292455845e-02 -5.765866420e-02 5.52 -3.519203999e-03 -4.245396891e-02 -5.517179049e-02 5.54 -3.188476606e-03 -4.256196655e-02 -5.343658866e-02 5.56 -3.239679426e-03 -4.308087420e-02 -5.224159236e-02 5.58 -3.655769858e-03 -4.386525021e-02 -5.140344751e-02 5.60 -4.415724657e-03 -4.479080082e-02 -5.076706685e-02 5.62 -5.494964417e-03 -4.575306334e-02 -5.020476482e-02 5.64 -6.865776560e-03 -4.666590593e-02 -4.961461998e-02 5.66 -8.497765846e-03 -4.745996505e-02 -4.891840095e-02 5.68 -1.035830549e-02 -4.808105133e-02 -4.805920273e-02 5.70 -1.241298357e-02 -4.848856194e-02 -4.699894392e-02 5.72 -1.462605220e-02 -4.865394219e-02 -4.571585300e-02 5.74 -1.696086827e-02 -4.855922302e-02 -4.420202613e-02 5.76 -1.938032247e-02 -4.819560852e-02 -4.246105578e-02 5.78 -2.184726281e-02 -4.756219635e-02 -4.050587569e-02 5.80 -2.432489692e-02 -4.666476038e-02 -3.835673376e-02 5.82 -2.677718310e-02 -4.551464998e-02 -3.603938134e-02 5.84 -2.916921380e-02 -4.412781888e-02 -3.358350392e-02 5.86 -3.146757465e-02 -4.252393190e-02 -3.102132116e-02 5.88 -3.364069492e-02 -4.072561459e-02 -2.838645065e-02 5.90 -3.565918833e-02 -3.875781528e-02 -2.571298835e-02 5.92 -3.749617951e-02 -3.664729981e-02 -2.303483535e-02 5.94 -3.912762879e-02 -3.442228288e-02 -2.038527327e-02 5.96 -4.053265289e-02 -3.211220643e-02 -1.779680135e-02 5.98 -4.169384080e-02 -2.974766597e-02 -1.530123185e-02 6.00 -4.259758579e-02 -2.736051752e-02 -1.293009185e-02