# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr2 # composition = MoU # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 2.733627618e+03 2.733627618e+03 nan nan 0.86 nan nan nan nan 2.527922127e+03 2.527922127e+03 nan nan 0.88 nan nan nan nan 2.320036443e+03 2.320036443e+03 nan nan 0.90 nan nan nan nan 2.163852060e+03 2.163852060e+03 nan nan 0.92 nan nan nan nan 2.045622054e+03 2.045622054e+03 nan nan 0.94 3.002454450e+03 3.002454450e+03 nan nan 1.943335840e+03 1.943335840e+03 nan nan 0.96 2.740922789e+03 2.740922789e+03 nan nan 1.843139003e+03 1.843139003e+03 nan nan 0.98 2.482119421e+03 2.482119421e+03 nan nan 1.744023845e+03 1.744023845e+03 nan nan 1.00 2.241518088e+03 2.241518088e+03 nan nan 1.645620343e+03 1.645620343e+03 nan nan 1.02 2.095553746e+03 2.095553746e+03 nan nan 1.547439036e+03 1.547439036e+03 nan nan 1.04 1.999102170e+03 1.999102170e+03 nan nan 1.449479921e+03 1.449479921e+03 nan nan 1.06 1.921846762e+03 1.921846762e+03 nan nan 1.351160697e+03 1.351160697e+03 nan nan 1.08 1.847104056e+03 1.847104056e+03 2.524237795e+03 2.524237795e+03 1.252516627e+03 1.252516627e+03 2.682285087e+03 2.682285087e+03 1.10 1.773586496e+03 1.773586496e+03 2.331150920e+03 2.331150920e+03 1.153987252e+03 1.153987252e+03 2.546495876e+03 2.546495876e+03 1.12 1.700038381e+03 1.700038381e+03 2.138959660e+03 2.138959660e+03 1.055665016e+03 1.055665016e+03 2.411907286e+03 2.411907286e+03 1.14 1.625962381e+03 1.625962381e+03 1.947527678e+03 1.947527678e+03 9.576965444e+02 9.576965444e+02 2.278301115e+03 2.278301115e+03 1.16 1.552158538e+03 1.552158538e+03 1.752131367e+03 1.752131367e+03 8.578957914e+02 8.578957914e+02 2.145982116e+03 2.145982116e+03 1.18 1.477914179e+03 1.477914179e+03 1.631698344e+03 1.631698344e+03 7.958647111e+02 7.958647111e+02 2.014626961e+03 2.014626961e+03 1.20 1.403823365e+03 1.403823365e+03 1.558370266e+03 1.558370266e+03 7.577611338e+02 7.577611338e+02 1.883941830e+03 1.883941830e+03 1.22 1.329521323e+03 1.329521323e+03 1.512351311e+03 1.512351311e+03 7.336075422e+02 7.336075422e+02 1.753774037e+03 1.753774037e+03 1.24 1.255215515e+03 1.255215515e+03 1.475731178e+03 1.475731178e+03 7.143460998e+02 7.143460998e+02 1.624096723e+03 1.624096723e+03 1.26 1.181328161e+03 1.181328161e+03 1.440730472e+03 1.440730472e+03 6.960462131e+02 6.960462131e+02 1.508024144e+03 1.508024144e+03 1.28 1.105089072e+03 1.105089072e+03 1.406810203e+03 1.406810203e+03 6.784703523e+02 6.784703523e+02 1.435449071e+03 1.435449071e+03 1.30 1.050098257e+03 1.050098257e+03 1.373892702e+03 1.373892702e+03 6.616017298e+02 6.616017298e+02 1.385954722e+03 1.385954722e+03 1.32 1.008727449e+03 1.008727449e+03 1.341970877e+03 1.341970877e+03 6.454118686e+02 6.454118686e+02 1.349218265e+03 1.349218265e+03 1.34 9.765273452e+02 9.765273452e+02 1.310422956e+03 1.310422956e+03 6.295639253e+02 6.295639253e+02 1.315646144e+03 1.315646144e+03 1.36 9.492157620e+02 9.492157620e+02 1.278572814e+03 1.278572814e+03 6.137022591e+02 6.137022591e+02 1.282562313e+03 1.282562313e+03 1.38 9.231179330e+02 9.231179330e+02 1.246401125e+03 1.246401125e+03 5.978001925e+02 5.978001925e+02 1.250197389e+03 1.250197389e+03 1.40 8.976673829e+02 8.976673829e+02 1.214526417e+03 1.214526417e+03 5.821766318e+02 5.821766318e+02 1.218498748e+03 1.218498748e+03 1.42 8.729576349e+02 8.729576349e+02 1.183312767e+03 1.183312767e+03 5.669266086e+02 5.669266086e+02 1.187250748e+03 1.187250748e+03 1.44 8.488176694e+02 8.488176694e+02 1.152311796e+03 1.152311796e+03 5.519252108e+02 5.519252108e+02 1.156370440e+03 1.156370440e+03 1.46 8.248801681e+02 8.248801681e+02 1.121572240e+03 1.121572240e+03 5.370745349e+02 5.370745349e+02 1.125857728e+03 1.125857728e+03 1.48 8.011342998e+02 8.011342998e+02 1.090880071e+03 1.090880071e+03 5.223461309e+02 5.223461309e+02 1.095653848e+03 1.095653848e+03 1.50 7.778812022e+02 7.778812022e+02 1.060476646e+03 1.060476646e+03 5.078641530e+02 5.078641530e+02 1.065572539e+03 1.065572539e+03 1.52 7.552078843e+02 7.552078843e+02 1.030400747e+03 1.030400747e+03 4.936744477e+02 4.936744477e+02 1.035555352e+03 1.035555352e+03 1.54 7.328688972e+02 7.328688972e+02 1.000523792e+03 1.000523792e+03 4.796480562e+02 4.796480562e+02 1.005773834e+03 1.005773834e+03 1.56 7.108145818e+02 7.108145818e+02 9.706114899e+02 9.706114899e+02 4.656929697e+02 4.656929697e+02 9.762557940e+02 9.762557940e+02 1.58 6.890034307e+02 6.890034307e+02 9.404969861e+02 9.404969861e+02 4.517112886e+02 4.517112886e+02 9.469851413e+02 9.469851413e+02 1.60 6.674334115e+02 6.674334115e+02 9.101595242e+02 9.101595242e+02 4.376620353e+02 4.376620353e+02 9.176885992e+02 9.176885992e+02 1.62 6.461186750e+02 6.461186750e+02 8.797954589e+02 8.797954589e+02 4.235988933e+02 4.235988933e+02 8.884580826e+02 8.884580826e+02 1.64 6.250237193e+02 6.250237193e+02 8.496647681e+02 8.496647681e+02 4.096100067e+02 4.096100067e+02 8.592787099e+02 8.592787099e+02 1.66 6.040522138e+02 6.040522138e+02 8.199024389e+02 8.199024389e+02 3.957274988e+02 3.957274988e+02 8.302658773e+02 8.302658773e+02 1.68 5.831118443e+02 5.831118443e+02 7.905716891e+02 7.905716891e+02 3.819262494e+02 3.819262494e+02 8.014218398e+02 8.014218398e+02 1.70 5.622524730e+02 5.622524730e+02 7.617224332e+02 7.617224332e+02 3.682484402e+02 3.682484402e+02 7.726739281e+02 7.726739281e+02 1.72 5.415547974e+02 5.415547974e+02 7.332755694e+02 7.332755694e+02 3.547062863e+02 3.547062863e+02 7.440421165e+02 7.440421165e+02 1.74 5.210013854e+02 5.210013854e+02 7.050248970e+02 7.050248970e+02 3.412228607e+02 3.412228607e+02 7.153998135e+02 7.153998135e+02 1.76 5.005212844e+02 5.005212844e+02 6.767653426e+02 6.767653426e+02 3.277016736e+02 3.277016736e+02 6.867409496e+02 6.867409496e+02 1.78 4.800415572e+02 4.800415572e+02 6.484533483e+02 6.484533483e+02 3.141175405e+02 3.141175405e+02 6.580702898e+02 6.580702898e+02 1.80 4.594733472e+02 4.594733472e+02 6.202391779e+02 6.202391779e+02 3.005352514e+02 3.005352514e+02 6.293868992e+02 6.293868992e+02 1.82 4.387551070e+02 4.387551070e+02 5.923013341e+02 5.923013341e+02 2.870465756e+02 2.870465756e+02 6.007123593e+02 6.007123593e+02 1.84 4.179473151e+02 4.179473151e+02 5.645646661e+02 5.645646661e+02 2.736236693e+02 2.736236693e+02 5.721472969e+02 5.721472969e+02 1.86 3.971859562e+02 3.971859562e+02 5.369605729e+02 5.369605729e+02 2.602374683e+02 2.602374683e+02 5.437944538e+02 5.437944538e+02 1.88 3.765754795e+02 3.765754795e+02 5.094789262e+02 5.094789262e+02 2.468848466e+02 2.468848466e+02 5.156565400e+02 5.156565400e+02 1.90 3.560873826e+02 3.560873826e+02 4.821287554e+02 4.821287554e+02 2.335677947e+02 2.335677947e+02 4.876753096e+02 4.876753096e+02 1.92 3.357468237e+02 3.357468237e+02 4.549366414e+02 4.549366414e+02 2.202985918e+02 2.202985918e+02 4.598034276e+02 4.598034276e+02 1.94 3.155683947e+02 3.155683947e+02 4.279056015e+02 4.279056015e+02 2.070802631e+02 2.070802631e+02 4.319890139e+02 4.319890139e+02 1.96 2.954793761e+02 2.954793761e+02 4.009855719e+02 4.009855719e+02 1.938921276e+02 1.938921276e+02 4.042174565e+02 4.042174565e+02 1.98 2.753899172e+02 2.753899172e+02 3.740988020e+02 3.740988020e+02 1.807014304e+02 1.807014304e+02 3.765187902e+02 3.765187902e+02 2.00 2.552172833e+02 2.552172833e+02 3.471512906e+02 3.471512906e+02 1.674665390e+02 1.674665390e+02 3.489246486e+02 3.489246486e+02 2.02 2.349327969e+02 2.349327969e+02 3.200780255e+02 3.200780255e+02 1.541674733e+02 1.541674733e+02 3.214044894e+02 3.214044894e+02 2.04 2.146601425e+02 2.146601425e+02 2.929471073e+02 2.929471073e+02 1.408344861e+02 1.408344861e+02 2.939702929e+02 2.939702929e+02 2.06 1.944713918e+02 1.944713918e+02 2.658156030e+02 2.658156030e+02 1.275012925e+02 1.275012925e+02 2.666370793e+02 2.666370793e+02 2.08 1.743737458e+02 1.743737458e+02 2.387094048e+02 2.387094048e+02 1.141790513e+02 1.141790513e+02 2.394215629e+02 2.394215629e+02 2.10 1.542793120e+02 1.542793120e+02 2.115433759e+02 2.115433759e+02 1.007977180e+02 1.007977180e+02 2.123083017e+02 2.123083017e+02 2.12 1.341770591e+02 1.341770591e+02 1.843041196e+02 1.843041196e+02 8.732660491e+01 8.732660491e+01 1.852959081e+02 1.852959081e+02 2.14 1.140726111e+02 1.140726111e+02 1.569975116e+02 1.569975116e+02 7.380496431e+01 7.380496431e+01 1.583726456e+02 1.583726456e+02 2.16 9.397002244e+01 9.397002244e+01 1.296477790e+02 1.296477790e+02 6.026438341e+01 6.026438341e+01 1.315100380e+02 1.315100380e+02 2.18 7.386637196e+01 7.386637196e+01 1.022388479e+02 1.022388479e+02 4.674082224e+01 4.674082224e+01 1.046490543e+02 1.046490543e+02 2.20 5.410513022e+01 5.410513022e+01 7.540379803e+01 7.540379803e+01 3.348518213e+01 3.348518213e+01 7.820330659e+01 7.820330659e+01 2.22 3.233441345e+01 3.233441345e+01 4.605045140e+01 4.605045140e+01 1.893872398e+01 1.893872398e+01 4.903613024e+01 4.903613024e+01 2.24 1.928722618e+01 1.928722618e+01 2.855556902e+01 2.855556902e+01 1.032026089e+01 1.032026089e+01 3.159491319e+01 3.159491319e+01 2.26 1.009027473e+01 1.009027473e+01 1.629463854e+01 1.629463854e+01 4.306331064e+00 4.306331064e+00 1.925712176e+01 1.925712176e+01 2.28 4.054669702e+00 4.054669702e+00 8.334557248e+00 8.334557248e+00 4.288457932e-01 4.288457932e-01 1.110834301e+01 1.110834301e+01 2.30 4.884214509e-01 4.884214509e-01 3.732022836e+00 3.732022836e+00 -1.779717064e+00 -1.779717064e+00 6.164647993e+00 6.164647993e+00 2.32 -1.306125133e+00 -1.306125133e+00 1.536486681e+00 1.536486681e+00 -2.791113696e+00 -2.791113696e+00 3.494638035e+00 3.494638035e+00 2.34 -2.026701733e+00 -2.026701733e+00 7.862923602e-01 7.862923602e-01 -3.082189448e+00 -3.082189448e+00 2.219278505e+00 2.219278505e+00 2.36 -2.357640638e+00 -2.357640638e+00 5.400078223e-01 5.400078223e-01 -3.120269077e+00 -3.120269077e+00 1.490258691e+00 1.490258691e+00 2.38 -2.663081993e+00 -2.663081993e+00 2.794460304e-01 2.794460304e-01 -3.160134156e+00 -3.160134156e+00 8.520939771e-01 8.520939771e-01 2.40 -2.963744899e+00 -2.963744899e+00 -3.867063007e-02 -3.867063007e-02 -3.220588167e+00 -3.220588167e+00 2.617939043e-01 2.617939043e-01 2.42 -3.259543073e+00 -3.259543073e+00 -3.922896988e-01 -3.922896988e-01 -3.291771703e+00 -3.291771703e+00 -2.717078185e-01 -2.717078185e-01 2.44 -3.545401849e+00 -3.545401849e+00 -7.535502692e-01 -7.535502692e-01 -3.361407770e+00 -3.361407770e+00 -7.451544547e-01 -7.451544547e-01 2.46 -3.812576807e+00 -3.812576807e+00 -1.094897342e+00 -1.094897342e+00 -3.417432386e+00 -3.417432386e+00 -1.160932956e+00 -1.160932956e+00 2.48 -4.046679912e+00 -4.046679912e+00 -1.466675188e+00 -1.466675188e+00 -3.458907705e+00 -3.458907705e+00 -1.521922239e+00 -1.521922239e+00 2.50 -4.236844056e+00 -4.236844056e+00 -1.875300922e+00 -1.875300922e+00 -3.495906664e+00 -3.495906664e+00 -1.912706112e+00 -1.912706112e+00 2.52 -4.379140202e+00 -4.379140202e+00 -2.284504346e+00 -2.284504346e+00 -3.523960973e+00 -3.523960973e+00 -2.257808485e+00 -2.257808485e+00 2.54 -4.474399287e+00 -4.474399287e+00 -2.681085348e+00 -2.681085348e+00 -3.538810525e+00 -3.538810525e+00 -2.558514574e+00 -2.558514574e+00 2.56 -4.527009508e+00 -4.527009508e+00 -3.052803578e+00 -3.052803578e+00 -3.537884607e+00 -3.537884607e+00 -2.823767415e+00 -2.823767415e+00 2.58 -4.540585980e+00 -4.540585980e+00 -3.392806294e+00 -3.392806294e+00 -3.520669042e+00 -3.520669042e+00 -3.064009762e+00 -3.064009762e+00 2.60 -4.521813005e+00 -4.521813005e+00 -3.700708665e+00 -3.700708665e+00 -3.487445687e+00 -3.487445687e+00 -3.291441549e+00 -3.291441549e+00 2.62 -4.487140949e+00 -4.487140949e+00 -3.977696319e+00 -3.977696319e+00 -3.438763041e+00 -3.438763041e+00 -3.512853686e+00 -3.512853686e+00 2.64 -4.454113724e+00 -4.454113724e+00 -4.224060840e+00 -4.224060840e+00 -3.377448957e+00 -3.377448957e+00 -3.725248213e+00 -3.725248213e+00 2.66 -4.439249036e+00 -4.439249036e+00 -4.440881347e+00 -4.440881347e+00 -3.306813122e+00 -3.306813122e+00 -3.924127489e+00 -3.924127489e+00 2.68 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