# 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 = ClNa3 # 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 4.856122960e+03 nan nan 1.12 4.091706731e+03 nan nan 1.14 3.457980348e+03 nan nan 1.16 2.930896945e+03 nan nan 1.18 2.491191463e+03 nan nan 1.20 2.123163935e+03 4.841648259e+03 nan 1.22 1.814181777e+03 nan nan 1.24 1.554056248e+03 nan nan 1.26 1.334513105e+03 3.044792765e+03 3.867253659e+03 1.28 1.148706667e+03 2.621326918e+03 3.330000485e+03 1.30 9.910749733e+02 2.262090247e+03 2.874015739e+03 1.32 8.569103842e+02 1.956309850e+03 2.485946504e+03 1.34 7.424840777e+02 1.695636321e+03 2.155099597e+03 1.36 6.446217849e+02 1.472730292e+03 1.872171279e+03 1.38 5.608211888e+02 1.281656054e+03 1.629778421e+03 1.40 4.888213348e+02 1.117606590e+03 1.421573203e+03 1.42 4.268642844e+02 9.763527133e+02 1.242316894e+03 1.44 3.734054144e+02 8.545002713e+02 1.087677997e+03 1.46 3.271887796e+02 7.492927891e+02 9.539775734e+02 1.48 2.871703339e+02 6.581769697e+02 8.382753093e+02 1.50 2.524295537e+02 5.790812572e+02 7.378647344e+02 1.52 2.222254638e+02 5.102949700e+02 6.505233700e+02 1.54 1.959380064e+02 4.504210622e+02 5.745043384e+02 1.56 1.729937929e+02 3.981683984e+02 5.081453359e+02 1.58 1.529312994e+02 3.524751562e+02 4.501133088e+02 1.60 1.353652497e+02 3.124555547e+02 3.993091615e+02 1.62 1.199517904e+02 2.773763356e+02 3.547366047e+02 1.64 1.064085322e+02 2.465443991e+02 3.155598048e+02 1.66 9.449180655e+01 2.193992392e+02 2.810735155e+02 1.68 8.399017707e+01 1.954687611e+02 2.506957769e+02 1.70 7.471928083e+01 1.743420192e+02 2.238710027e+02 1.72 6.651903161e+01 1.556706671e+02 2.001475340e+02 1.74 5.925807736e+01 1.391576302e+02 1.791276220e+02 1.76 5.282126949e+01 1.245184843e+02 1.605032025e+02 1.78 4.709902036e+01 1.115199841e+02 1.439632732e+02 1.80 4.200558119e+01 9.996230697e+01 1.292500046e+02 1.82 3.746438109e+01 8.967168567e+01 1.161408511e+02 1.84 3.341295179e+01 8.050143508e+01 1.044462343e+02 1.86 2.979463357e+01 7.232788218e+01 9.400684750e+01 1.88 2.655573759e+01 6.502595827e+01 8.467039242e+01 1.90 2.365482136e+01 5.849238837e+01 7.630813115e+01 1.92 2.105320757e+01 5.263967701e+01 6.881017626e+01 1.94 1.871828414e+01 4.739115655e+01 6.208026651e+01 1.96 1.662229608e+01 4.267778357e+01 5.603248368e+01 1.98 1.473824414e+01 3.844069177e+01 5.059770345e+01 2.00 1.304149562e+01 3.462818846e+01 4.570371599e+01 2.02 1.151331782e+01 3.119315731e+01 4.129103686e+01 2.04 1.013595233e+01 2.809286279e+01 3.730849499e+01 2.06 8.893327228e+00 2.529021125e+01 3.371028868e+01 2.08 7.771653544e+00 2.275365545e+01 3.045649438e+01 2.10 6.759092151e+00 2.045418763e+01 2.751043609e+01 2.12 5.844041274e+00 1.836761990e+01 2.484557221e+01 2.14 5.016013831e+00 1.647217884e+01 2.243189016e+01 2.16 4.267008002e+00 1.474855451e+01 2.024110089e+01 2.18 3.589797438e+00 1.317970593e+01 1.825092026e+01 2.20 2.977805215e+00 1.175142547e+01 1.644136080e+01 2.22 2.424712968e+00 1.045091800e+01 1.479536823e+01 2.24 1.925015186e+00 9.266383345e+00 1.329704673e+01 2.26 1.473789679e+00 8.186397696e+00 1.193216728e+01 2.28 1.066964277e+00 7.201062430e+00 1.068791030e+01 2.30 7.001695166e-01 6.301639283e+00 9.553005583e+00 2.32 3.695507026e-01 5.481309986e+00 8.517424488e+00 2.34 7.163756651e-02 4.732620220e+00 7.571135830e+00 2.36 -1.958516686e-01 4.050242367e+00 6.705866473e+00 2.38 -4.358807836e-01 3.428632044e+00 5.914205645e+00 2.40 -6.504087936e-01 2.862635003e+00 5.190259007e+00 2.42 -8.416442836e-01 2.347428386e+00 4.527700831e+00 2.44 -1.011610310e+00 1.878732404e+00 3.921058642e+00 2.46 -1.162128250e+00 1.452541363e+00 3.364865173e+00 2.48 -1.294839047e+00 1.065577704e+00 2.855636892e+00 2.50 -1.411237274e+00 7.145303535e-01 2.389532683e+00 2.52 -1.512688912e+00 3.961909133e-01 1.962999651e+00 2.54 -1.600449427e+00 1.082315860e-01 1.572957471e+00 2.56 -1.675658080e+00 -1.525866383e-01 1.216675977e+00 2.58 -1.739364318e+00 -3.883047322e-01 8.912057465e-01 2.60 -1.792538560e+00 -6.005689751e-01 5.942008073e-01 2.62 -1.836081182e+00 -7.912268854e-01 3.235131346e-01 2.64 -1.870824758e+00 -9.620884253e-01 7.715004001e-02 2.66 -1.897557308e+00 -1.114842890e+00 -1.468392761e-01 2.68 -1.916977773e+00 -1.250898513e+00 -3.499247606e-01 2.70 -1.929796073e+00 -1.371736730e+00 -5.339496190e-01 2.72 -1.937098671e+00 -1.478674068e+00 -7.001248441e-01 2.74 -1.939071453e+00 -1.572859788e+00 -8.498257391e-01 2.76 -1.936180765e+00 -1.655345203e+00 -9.843606758e-01 2.78 -1.929022993e+00 -1.727092499e+00 -1.104951176e+00 2.80 -1.917944264e+00 -1.788998616e+00 -1.212829909e+00 2.82 -1.903408114e+00 -1.841955866e+00 -1.309255898e+00 2.84 -1.885924122e+00 -1.886569216e+00 -1.395497104e+00 2.86 -1.865804739e+00 -1.923664913e+00 -1.471684630e+00 2.88 -1.843363690e+00 -1.953714129e+00 -1.538704079e+00 2.90 -1.818996371e+00 -1.977255595e+00 -1.597561132e+00 2.92 -1.792930916e+00 -1.994829451e+00 -1.648917682e+00 2.94 -1.765324835e+00 -2.006924191e+00 -1.693278418e+00 2.96 -1.736397031e+00 -2.014021164e+00 -1.731266800e+00 2.98 -1.706338865e+00 -2.016508197e+00 -1.763444793e+00 3.00 -1.675317607e+00 -2.014744512e+00 -1.790317317e+00 3.02 -1.643479949e+00 -2.009073389e+00 -1.812336900e+00 3.04 -1.610955486e+00 -1.999875079e+00 -1.829906420e+00 3.06 -1.577860033e+00 -1.987383859e+00 -1.843389563e+00 3.08 -1.544298689e+00 -1.971863498e+00 -1.853109957e+00 3.10 -1.510368554e+00 -1.953568687e+00 -1.859337817e+00 3.12 -1.476161019e+00 -1.932745227e+00 -1.862361530e+00 3.14 -1.441763594e+00 -1.909618695e+00 -1.862416413e+00 3.16 -1.407261243e+00 -1.884395823e+00 -1.859716283e+00 3.18 -1.372736170e+00 -1.857282312e+00 -1.854456606e+00 3.20 -1.338271530e+00 -1.828475553e+00 -1.846817228e+00 3.22 -1.303948012e+00 -1.798165197e+00 -1.836964702e+00 3.24 -1.269899198e+00 -1.766584000e+00 -1.825163586e+00 3.26 -1.236187030e+00 -1.733913951e+00 -1.811530072e+00 3.28 -1.202821591e+00 -1.700258372e+00 -1.796074472e+00 3.30 -1.170001928e+00 -1.665781261e+00 -1.779185756e+00 3.32 -1.137669876e+00 -1.630652994e+00 -1.760739071e+00 3.34 -1.105901296e+00 -1.595035088e+00 -1.740791584e+00 3.36 -1.074703563e+00 -1.559082893e+00 -1.719479202e+00 3.38 -1.044130510e+00 -1.523033275e+00 -1.696925875e+00 3.40 -1.014226536e+00 -1.487107647e+00 -1.673247675e+00 3.42 -9.850266723e-01 -1.451211371e+00 -1.648596294e+00 3.44 -9.565568327e-01 -1.415480251e+00 -1.623030432e+00 3.46 -9.289321701e-01 -1.380038922e+00 -1.596644019e+00 3.48 -9.022222109e-01 -1.345000391e+00 -1.569529741e+00 3.50 -8.762119076e-01 -1.310465638e+00 -1.541775865e+00 3.52 -8.509067938e-01 -1.276523334e+00 -1.513466676e+00 3.54 -8.263050350e-01 -1.243249680e+00 -1.484682840e+00 3.56 -8.023985239e-01 -1.210708414e+00 -1.455501715e+00 3.58 -7.791739631e-01 -1.178950971e+00 -1.425997602e+00 3.60 -7.566139059e-01 -1.148016837e+00 -1.396249753e+00 3.62 -7.346977342e-01 -1.117934057e+00 -1.366328999e+00 3.64 -7.134025532e-01 -1.088719914e+00 -1.336288508e+00 3.66 -6.927039926e-01 -1.060381749e+00 -1.306192563e+00 3.68 -6.725769058e-01 -1.032917895e+00 -1.276103024e+00 3.70 -6.529959655e-01 -1.006318707e+00 -1.246079389e+00 3.72 -6.339359093e-01 -9.805673834e-01 -1.216178041e+00 3.74 -6.153725946e-01 -9.556417781e-01 -1.186584670e+00 3.76 -5.972828807e-01 -9.315150571e-01 -1.157317388e+00 3.78 -5.796432447e-01 -9.081566371e-01 -1.128277679e+00 3.80 -5.625067763e-01 -8.855333653e-01 -1.099521819e+00 3.82 -5.458759400e-01 -8.636173313e-01 -1.071107469e+00 3.84 -5.295996921e-01 -8.423660837e-01 -1.043082832e+00 3.86 -5.136698154e-01 -8.217428410e-01 -1.015492481e+00 3.88 -4.980783728e-01 -8.017122012e-01 -9.883773412e-01 3.90 -4.828178186e-01 -7.822402206e-01 -9.617746545e-01 3.92 -4.678810868e-01 -7.632953627e-01 -9.357179321e-01 3.94 -4.532616602e-01 -7.448470304e-01 -9.102368988e-01 3.96 -4.389536184e-01 -7.269005501e-01 -8.853574348e-01 3.98 -4.249510634e-01 -7.095460613e-01 -8.611015219e-01 4.00 -4.112499341e-01 -6.925882825e-01 -8.374872007e-01 4.02 -3.978463171e-01 -6.759920411e-01 -8.145285449e-01 4.04 -3.847367898e-01 -6.599727875e-01 -7.922356592e-01 4.06 -3.719185110e-01 -6.442659896e-01 -7.706147042e-01 4.08 -3.593891752e-01 -6.288295319e-01 -7.496679545e-01 4.10 -3.471469587e-01 -6.136608785e-01 -7.293938924e-01 4.12 -3.351904564e-01 -5.987570301e-01 -7.097873376e-01 4.14 -3.235186132e-01 -5.841145982e-01 -6.908396162e-01 4.16 -3.121306509e-01 -5.697298745e-01 -6.725387647e-01 4.18 -3.010259926e-01 -5.555988954e-01 -6.548697702e-01 4.20 -2.902041860e-01 -5.417175005e-01 -6.378148411e-01 4.22 -2.796649590e-01 -5.280808741e-01 -6.213537047e-01 4.24 -2.694100888e-01 -5.148471413e-01 -6.054639275e-01 4.26 -2.594362005e-01 -5.018328608e-01 -5.901212501e-01 4.28 -2.497426812e-01 -4.890279796e-01 -5.752999344e-01 4.30 -2.403286883e-01 -4.764308780e-01 -5.609724117e-01 4.32 -2.311930964e-01 -4.640396944e-01 -5.471118010e-01 4.34 -2.223344507e-01 -4.518523775e-01 -5.336900140e-01 4.36 -2.137611041e-01 -4.398667337e-01 -5.206788130e-01 4.38 -2.057743459e-01 -4.280804693e-01 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-2.474938348e-01 -3.212460100e-01 4.76 -9.522003650e-02 -2.391026587e-01 -3.121404102e-01 4.78 -9.129762277e-02 -2.308762966e-01 -3.031091246e-01 4.80 -8.752408246e-02 -2.228140171e-01 -2.941540718e-01 4.82 -8.389314761e-02 -2.149151730e-01 -2.852776982e-01 4.84 -8.039868968e-02 -2.071791936e-01 -2.764829338e-01 4.86 -7.703475114e-02 -1.996055769e-01 -2.677731457e-01 4.88 -7.379557240e-02 -1.922558983e-01 -2.592451156e-01 4.90 -7.067561428e-02 -1.851946759e-01 -2.510003015e-01 4.92 -6.766957607e-02 -1.782694991e-01 -2.428149952e-01 4.94 -6.477240924e-02 -1.714827347e-01 -2.346978449e-01 4.96 -6.197932723e-02 -1.648365294e-01 -2.266573242e-01 4.98 -5.928581128e-02 -1.583328176e-01 -2.187017084e-01 5.00 -5.668761288e-02 -1.519733273e-01 -2.108390508e-01 5.02 -5.418075281e-02 -1.457595866e-01 -2.030771591e-01 5.04 -5.176151735e-02 -1.396929278e-01 -1.954235718e-01 5.06 -4.942645182e-02 -1.337744918e-01 -1.878855351e-01 5.08 -4.717235186e-02 -1.280052313e-01 -1.804699810e-01 5.10 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-7.350730571e-02 5.46 -1.729448979e-02 -4.667534972e-02 -6.920437108e-02 5.48 -1.626352240e-02 -4.381288690e-02 -6.507619011e-02 5.50 -1.527567142e-02 -4.107873837e-02 -6.112092166e-02 5.52 -1.433039769e-02 -3.847017003e-02 -5.733637624e-02 5.54 -1.342707963e-02 -3.598432915e-02 -5.372003597e-02 5.56 -1.256501846e-02 -3.361825327e-02 -5.026907548e-02 5.58 -1.174351410e-02 -3.136887966e-02 -4.698038375e-02 5.60 -1.096166595e-02 -2.924372538e-02 -4.385058666e-02 5.62 -1.021855280e-02 -2.726043902e-02 -4.087607003e-02 5.64 -9.513225717e-03 -2.537809852e-02 -3.805300303e-02 5.66 -8.844686801e-03 -2.359402526e-02 -3.537736179e-02 5.68 -8.211895124e-03 -2.190542730e-02 -3.284495299e-02 5.70 -7.613772646e-03 -2.030941509e-02 -3.045143736e-02 5.72 -7.049210042e-03 -1.880301692e-02 -2.819235283e-02 5.74 -6.517072430e-03 -1.738319406e-02 -2.606313726e-02 5.76 -6.016204951e-03 -1.604685563e-02 -2.405915068e-02 5.78 -5.545438173e-03 -1.479087286e-02 -2.217569670e-02 5.80 -5.103593299e-03 -1.361209296e-02 -2.040804325e-02 5.82 -4.689487150e-03 -1.250735231e-02 -1.875144235e-02 5.84 -4.301936893e-03 -1.147348901e-02 -1.720114896e-02 5.86 -3.939764519e-03 -1.050735475e-02 -1.575243871e-02 5.88 -3.601801025e-03 -9.605825909e-03 -1.440062454e-02 5.90 -3.286890319e-03 -8.765813911e-03 -1.314107223e-02 5.92 -2.993892810e-03 -7.984274761e-03 -1.196921467e-02 5.94 -2.721688706e-03 -7.258217770e-03 -1.088056491e-02 5.96 -2.469180994e-03 -6.584713469e-03 -9.870728057e-03 5.98 -2.235298109e-03 -5.960900687e-03 -8.935411831e-03 6.00 -2.018996306e-03 -5.383992826e-03 -8.070435981e-03