# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = LiNa3 # 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 3.098347134e+02 nan nan 1.12 2.893512670e+02 nan nan 1.14 2.703794401e+02 nan nan 1.16 2.527930839e+02 nan nan 1.18 2.364733280e+02 nan nan 1.20 2.213170733e+02 3.096757206e+02 nan 1.22 2.072264841e+02 2.908263659e+02 nan 1.24 1.941170897e+02 2.732586934e+02 3.045058204e+02 1.26 1.819080424e+02 2.568707414e+02 2.865100032e+02 1.28 1.705326855e+02 2.415729343e+02 2.697029752e+02 1.30 1.599253615e+02 2.272813135e+02 2.539939719e+02 1.32 1.500270412e+02 2.139191940e+02 2.392984674e+02 1.34 1.407834259e+02 2.014161801e+02 2.255431675e+02 1.36 1.321458206e+02 1.897122851e+02 2.126575738e+02 1.38 1.240692525e+02 1.787476986e+02 2.005772888e+02 1.40 1.165122385e+02 1.684703587e+02 1.892454658e+02 1.42 1.094364045e+02 1.588285899e+02 1.786089020e+02 1.44 1.028072882e+02 1.497790948e+02 1.686173950e+02 1.46 9.659357105e+01 1.412806072e+02 1.592254215e+02 1.48 9.076648605e+01 1.332932529e+02 1.503941845e+02 1.50 8.529981086e+01 1.257827439e+02 1.420836398e+02 1.52 8.016782879e+01 1.187146647e+02 1.342600447e+02 1.54 7.534912222e+01 1.120606155e+02 1.268893253e+02 1.56 7.082302315e+01 1.057942069e+02 1.199444441e+02 1.58 6.657057017e+01 9.988916577e+01 1.133970134e+02 1.60 6.257461541e+01 9.432329322e+01 1.072222952e+02 1.62 5.881803794e+01 8.907544466e+01 1.013966676e+02 1.64 5.528676749e+01 8.412554884e+01 9.589787408e+01 1.66 5.196581923e+01 7.945529987e+01 9.070735792e+01 1.68 4.884314465e+01 7.504823134e+01 8.580553684e+01 1.70 4.590614384e+01 7.088914996e+01 8.117540105e+01 1.72 4.314288828e+01 6.696324891e+01 7.680098195e+01 1.74 4.054160829e+01 6.325721480e+01 7.266632291e+01 1.76 3.809288032e+01 5.975813866e+01 6.875628510e+01 1.78 3.578623539e+01 5.645327415e+01 6.505940178e+01 1.80 3.361363461e+01 5.333131247e+01 6.156232840e+01 1.82 3.156642861e+01 5.038111885e+01 5.825322813e+01 1.84 2.963644540e+01 4.759232743e+01 5.512189919e+01 1.86 2.781659842e+01 4.495545142e+01 5.215772354e+01 1.88 2.609920807e+01 4.246153858e+01 4.935027644e+01 1.90 2.447886671e+01 4.010198224e+01 4.669051303e+01 1.92 2.294958194e+01 3.786878090e+01 4.417025983e+01 1.94 2.150624732e+01 3.575480239e+01 4.178155453e+01 1.96 2.014392323e+01 3.375275839e+01 3.951679147e+01 1.98 1.885793739e+01 3.185586485e+01 3.736911157e+01 2.00 1.764398957e+01 3.005763036e+01 3.533209793e+01 2.02 1.649810621e+01 2.835267339e+01 3.339957038e+01 2.04 1.541659922e+01 2.673562172e+01 3.156578438e+01 2.06 1.439597737e+01 2.520152356e+01 2.982484512e+01 2.08 1.343287686e+01 2.374581737e+01 2.817243799e+01 2.10 1.252440640e+01 2.236375843e+01 2.660336020e+01 2.12 1.166737702e+01 2.105205838e+01 2.511386928e+01 2.14 1.085968026e+01 1.980727371e+01 2.370001915e+01 2.16 1.009843663e+01 1.862560066e+01 2.235761723e+01 2.18 9.381285928e+00 1.750425579e+01 2.108300631e+01 2.20 8.706038835e+00 1.644079839e+01 1.987324496e+01 2.22 8.070398235e+00 1.543249783e+01 1.872503662e+01 2.24 7.472189341e+00 1.447681129e+01 1.763527956e+01 2.26 6.909353131e+00 1.357135529e+01 1.660104799e+01 2.28 6.379941084e+00 1.271388031e+01 1.561957655e+01 2.30 5.881875176e+00 1.190177754e+01 1.468812983e+01 2.32 5.413673613e+00 1.113352000e+01 1.380435710e+01 2.34 4.973125008e+00 1.040724240e+01 1.296593275e+01 2.36 4.559360223e+00 9.721001125e+00 1.217061738e+01 2.38 4.170640842e+00 9.072917627e+00 1.141552300e+01 2.40 3.806001120e+00 8.461169732e+00 1.069947270e+01 2.42 3.464064482e+00 7.883985688e+00 1.002072912e+01 2.44 3.143542800e+00 7.339232241e+00 9.377432507e+00 2.46 2.843226923e+00 6.825709912e+00 8.767165482e+00 2.48 2.561977921e+00 6.341820317e+00 8.189031757e+00 2.50 2.298719144e+00 5.885607879e+00 7.641531938e+00 2.52 2.052429181e+00 5.455520385e+00 7.123197060e+00 2.54 1.822135808e+00 5.050552956e+00 6.632590361e+00 2.56 1.606910946e+00 4.669254531e+00 6.168355042e+00 2.58 1.405866624e+00 4.309959981e+00 5.729206085e+00 2.60 1.218151887e+00 3.971497801e+00 5.313922880e+00 2.62 1.042950599e+00 3.652709792e+00 4.921342696e+00 2.64 8.794800173e-01 3.352294773e+00 4.550332341e+00 2.66 7.269900349e-01 3.069170738e+00 4.199709454e+00 2.68 5.847629562e-01 2.802242537e+00 3.868643652e+00 2.70 4.521136743e-01 2.550487447e+00 3.556143858e+00 2.72 3.283901169e-01 2.312952931e+00 3.261258514e+00 2.74 2.127491111e-01 2.088754132e+00 2.983073210e+00 2.76 1.046549889e-01 1.877071015e+00 2.720708882e+00 2.78 3.727563433e-03 1.677145221e+00 2.473320506e+00 2.80 -9.042032603e-02 1.488260628e+00 2.240034749e+00 2.82 -1.782946819e-01 1.309686152e+00 2.019805345e+00 2.84 -2.603609552e-01 1.140961000e+00 1.812317398e+00 2.86 -3.370453083e-01 9.815302062e-01 1.616834290e+00 2.88 -4.087360902e-01 8.308830563e-01 1.432655560e+00 2.90 -4.758747325e-01 6.885489744e-01 1.258937942e+00 2.92 -5.387354574e-01 5.540935271e-01 1.095139202e+00 2.94 -5.975215273e-01 4.271146101e-01 9.408292574e-01 2.96 -6.524966931e-01 3.072388678e-01 7.954311463e-01 2.98 -7.038955357e-01 1.941183852e-01 6.584043699e-01 3.00 -7.519260772e-01 8.742768299e-02 5.292437509e-01 3.02 -7.967724038e-01 -1.313896466e-02 4.074782253e-01 3.04 -8.386450040e-01 -1.078698816e-01 2.925740719e-01 3.06 -8.776410499e-01 -1.970380126e-01 1.842180369e-01 3.08 -9.138751161e-01 -2.809026269e-01 8.205929950e-02 3.10 -9.474629821e-01 -3.597107232e-01 -1.425507627e-02 3.12 -9.785081088e-01 -4.336981582e-01 -1.050504213e-01 3.14 -1.007103662e+00 -5.031710185e-01 -1.906262504e-01 3.16 -1.033334343e+00 -5.682881949e-01 -2.712580952e-01 3.18 -1.057278023e+00 -6.292076196e-01 -3.471993632e-01 3.20 -1.079007173e+00 -6.861324019e-01 -4.186832038e-01 3.22 -1.098590090e+00 -7.392563205e-01 -4.859243590e-01 3.24 -1.116146608e+00 -7.888126920e-01 -5.492303275e-01 3.26 -1.131724959e+00 -8.349643670e-01 -6.087551445e-01 3.28 -1.145323044e+00 -8.780700740e-01 -6.645422454e-01 3.30 -1.157005553e+00 -9.180952667e-01 -7.167592513e-01 3.32 -1.166835736e+00 -9.550721739e-01 -7.655622122e-01 3.34 -1.174875771e+00 -9.891588254e-01 -8.110971702e-01 3.36 -1.181187023e+00 -1.020502709e+00 -8.535015766e-01 3.38 -1.185830212e+00 -1.049329533e+00 -8.929055539e-01 3.40 -1.188865500e+00 -1.075847443e+00 -9.294330014e-01 3.42 -1.190352528e+00 -1.099947724e+00 -9.632025430e-01 3.44 -1.190350401e+00 -1.121752619e+00 -9.943283232e-01 3.46 -1.189012331e+00 -1.141375051e+00 -1.022920657e+00 3.48 -1.186548500e+00 -1.158919434e+00 -1.049086544e+00 3.50 -1.182797070e+00 -1.174482464e+00 -1.072930053e+00 3.52 -1.177742522e+00 -1.188153875e+00 -1.094552606e+00 3.54 -1.171405405e+00 -1.200017158e+00 -1.114053148e+00 3.56 -1.163854768e+00 -1.210150237e+00 -1.131528245e+00 3.58 -1.155156415e+00 -1.218626105e+00 -1.147072106e+00 3.60 -1.145373177e+00 -1.225513405e+00 -1.160776555e+00 3.62 -1.134565164e+00 -1.230876971e+00 -1.172880745e+00 3.64 -1.122790010e+00 -1.234778312e+00 -1.183465665e+00 3.66 -1.110103104e+00 -1.237276054e+00 -1.192409052e+00 3.68 -1.096557810e+00 -1.238426329e+00 -1.199802625e+00 3.70 -1.082205672e+00 -1.238283115e+00 -1.205733675e+00 3.72 -1.067096608e+00 -1.236979132e+00 -1.210285114e+00 3.74 -1.051279089e+00 -1.234488195e+00 -1.213665874e+00 3.76 -1.034800298e+00 -1.230838524e+00 -1.215915450e+00 3.78 -1.017706285e+00 -1.226080782e+00 -1.216959956e+00 3.80 -1.000042095e+00 -1.220264225e+00 -1.216873564e+00 3.82 -9.818518860e-01 -1.213436863e+00 -1.215725260e+00 3.84 -9.631790295e-01 -1.205645588e+00 -1.213579089e+00 3.86 -9.440661955e-01 -1.196936286e+00 -1.210494405e+00 3.88 -9.245554208e-01 -1.187353913e+00 -1.206526127e+00 3.90 -9.046881613e-01 -1.176942569e+00 -1.201725000e+00 3.92 -8.845053291e-01 -1.165745538e+00 -1.196137851e+00 3.94 -8.640473145e-01 -1.153805327e+00 -1.189807851e+00 3.96 -8.433539934e-01 -1.141197644e+00 -1.182774776e+00 3.98 -8.224647208e-01 -1.128068882e+00 -1.175075259e+00 4.00 -8.014183117e-01 -1.114285338e+00 -1.166743046e+00 4.02 -7.802530098e-01 -1.099891986e+00 -1.157809242e+00 4.04 -7.590064458e-01 -1.084932324e+00 -1.148302552e+00 4.06 -7.377155856e-01 -1.069448430e+00 -1.138249518e+00 4.08 -7.164166703e-01 -1.053481033e+00 -1.127674737e+00 4.10 -6.951451491e-01 -1.037069557e+00 -1.116601087e+00 4.12 -6.739356071e-01 -1.020252172e+00 -1.105049924e+00 4.14 -6.528216879e-01 -1.003065833e+00 -1.093041284e+00 4.16 -6.318360144e-01 -9.855463152e-01 -1.080594063e+00 4.18 -6.110101074e-01 -9.677282410e-01 -1.067726195e+00 4.20 -5.903743050e-01 -9.496451092e-01 -1.054454807e+00 4.22 -5.699576829e-01 -9.313293139e-01 -1.040796374e+00 4.24 -5.497879776e-01 -9.128121641e-01 -1.026766853e+00 4.26 -5.298915133e-01 -8.941238987e-01 -1.012381814e+00 4.28 -5.102931347e-01 -8.752936996e-01 -9.976629778e-01 4.30 -4.910161448e-01 -8.563497042e-01 -9.826554573e-01 4.32 -4.720822507e-01 -8.373190149e-01 -9.673305415e-01 4.34 -4.535115167e-01 -8.182277099e-01 -9.517042547e-01 4.36 -4.353223262e-01 -7.991008517e-01 -9.357925782e-01 4.38 -4.175313526e-01 -7.799624975e-01 -9.196115203e-01 4.40 -4.001535398e-01 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-1.651218701e-01 -4.392275317e-01 -5.839993003e-01 4.78 -1.562996003e-01 -4.234859361e-01 -5.660931433e-01 4.80 -1.478744752e-01 -4.080326811e-01 -5.482930312e-01 4.82 -1.398352039e-01 -3.928740089e-01 -5.306179813e-01 4.84 -1.321701209e-01 -3.780156017e-01 -5.130866543e-01 4.86 -1.248672665e-01 -3.634626002e-01 -4.957173085e-01 4.88 -1.179144643e-01 -3.492196207e-01 -4.785277516e-01 4.90 -1.112993946e-01 -3.352907715e-01 -4.615352935e-01 4.92 -1.050096625e-01 -3.216796668e-01 -4.447566983e-01 4.94 -9.903286263e-02 -3.083894401e-01 -4.282081373e-01 4.96 -9.335663747e-02 -2.954227564e-01 -4.119051432e-01 4.98 -8.796873183e-02 -2.827818221e-01 -3.958625656e-01 5.00 -8.285704147e-02 -2.704683952e-01 -3.800945284e-01 5.02 -7.800965690e-02 -2.584837932e-01 -3.646143904e-01 5.04 -7.341490202e-02 -2.468289009e-01 -3.494347078e-01 5.06 -6.906136773e-02 -2.355041769e-01 -3.345672003e-01 5.08 -6.493794074e-02 -2.245096600e-01 -3.200227207e-01 5.10 -6.103382765e-02 -2.138449747e-01 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-4.690220505e-03 -1.847028621e-02 -2.770542931e-02 5.84 -4.302580067e-03 -1.683137987e-02 -2.524706980e-02 5.86 -3.940327720e-03 -1.530818347e-02 -2.296227521e-02 5.88 -3.602293407e-03 -1.389459034e-02 -2.084188552e-02 5.90 -3.287320077e-03 -1.258464172e-02 -1.887696257e-02 5.92 -2.994267274e-03 -1.137253878e-02 -1.705880817e-02 5.94 -2.722014422e-03 -1.025265316e-02 -1.537897974e-02 5.96 -2.469463798e-03 -9.219535786e-03 -1.382930368e-02 5.98 -2.235543199e-03 -8.267924278e-03 -1.240188642e-02 6.00 -2.019208304e-03 -7.392748869e-03 -1.108912330e-02