# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CrTi # 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 2024-03-01 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 7.837070606e+01 7.837070606e+01 nan nan 0.82 nan nan nan nan 7.190617694e+01 7.190617694e+01 nan nan 0.84 nan nan nan nan 6.542162822e+01 6.542162822e+01 nan nan 0.86 nan nan nan nan 5.877650676e+01 5.877650676e+01 nan nan 0.88 nan nan nan nan 5.267653313e+01 5.267653313e+01 nan nan 0.90 8.273749364e+01 8.273749364e+01 nan nan 4.712717248e+01 4.712717248e+01 nan nan 0.92 7.336282396e+01 7.336282396e+01 nan nan 4.203920872e+01 4.203920872e+01 nan nan 0.94 6.503924138e+01 6.503924138e+01 nan nan 3.792755555e+01 3.792755555e+01 nan nan 0.96 5.755848677e+01 5.755848677e+01 nan nan 3.481139119e+01 3.481139119e+01 nan nan 0.98 5.102919044e+01 5.102919044e+01 nan nan 3.234109006e+01 3.234109006e+01 nan nan 1.00 4.551873181e+01 4.551873181e+01 nan nan 3.051769658e+01 3.051769658e+01 nan nan 1.02 4.056824445e+01 4.056824445e+01 6.521241614e+01 6.521241614e+01 2.928969719e+01 2.928969719e+01 7.340780531e+01 7.340780531e+01 1.04 3.544693405e+01 3.544693405e+01 5.834089421e+01 5.834089421e+01 2.819374123e+01 2.819374123e+01 6.763272358e+01 6.763272358e+01 1.06 3.044401512e+01 3.044401512e+01 5.185682428e+01 5.185682428e+01 2.694910719e+01 2.694910719e+01 6.233697000e+01 6.233697000e+01 1.08 2.633895307e+01 2.633895307e+01 4.577100603e+01 4.577100603e+01 2.558526800e+01 2.558526800e+01 5.712129560e+01 5.712129560e+01 1.10 2.337287272e+01 2.337287272e+01 4.014175157e+01 4.014175157e+01 2.404916070e+01 2.404916070e+01 5.154425211e+01 5.154425211e+01 1.12 2.140311544e+01 2.140311544e+01 3.520530882e+01 3.520530882e+01 2.242446406e+01 2.242446406e+01 4.549301083e+01 4.549301083e+01 1.14 2.033707234e+01 2.033707234e+01 3.137378112e+01 3.137378112e+01 2.085410666e+01 2.085410666e+01 3.919744291e+01 3.919744291e+01 1.16 2.014792209e+01 2.014792209e+01 2.869418126e+01 2.869418126e+01 1.923543537e+01 1.923543537e+01 3.300635193e+01 3.300635193e+01 1.18 2.035913943e+01 2.035913943e+01 2.676037221e+01 2.676037221e+01 1.743910116e+01 1.743910116e+01 2.726804338e+01 2.726804338e+01 1.20 2.041474873e+01 2.041474873e+01 2.521120783e+01 2.521120783e+01 1.554374732e+01 1.554374732e+01 2.211226806e+01 2.211226806e+01 1.22 2.019046873e+01 2.019046873e+01 2.369641015e+01 2.369641015e+01 1.355013614e+01 1.355013614e+01 1.742610426e+01 1.742610426e+01 1.24 1.977675053e+01 1.977675053e+01 2.188852509e+01 2.188852509e+01 1.140867443e+01 1.140867443e+01 1.308880268e+01 1.308880268e+01 1.26 1.909863074e+01 1.909863074e+01 1.986040313e+01 1.986040313e+01 9.297371976e+00 9.297371976e+00 9.215555826e+00 9.215555826e+00 1.28 1.809435932e+01 1.809435932e+01 1.801186353e+01 1.801186353e+01 7.505158526e+00 7.505158526e+00 5.887389005e+00 5.887389005e+00 1.30 1.674661405e+01 1.674661405e+01 1.640091480e+01 1.640091480e+01 5.996692042e+00 5.996692042e+00 3.076234774e+00 3.076234774e+00 1.32 1.490497412e+01 1.490497412e+01 1.468537789e+01 1.468537789e+01 4.471906523e+00 4.471906523e+00 7.740183625e-01 7.740183625e-01 1.34 1.239887824e+01 1.239887824e+01 1.262204734e+01 1.262204734e+01 2.760989258e+00 2.760989258e+00 -1.001660473e+00 -1.001660473e+00 1.36 9.361215600e+00 9.361215600e+00 1.024012950e+01 1.024012950e+01 9.242339679e-01 9.242339679e-01 -2.260273582e+00 -2.260273582e+00 1.38 6.136743800e+00 6.136743800e+00 7.675470008e+00 7.675470008e+00 -9.374120562e-01 -9.374120562e-01 -3.032851369e+00 -3.032851369e+00 1.40 2.964287384e+00 2.964287384e+00 5.015247757e+00 5.015247757e+00 -2.798790332e+00 -2.798790332e+00 -3.397237629e+00 -3.397237629e+00 1.42 -3.062437785e-02 -3.062437785e-02 2.277492981e+00 2.277492981e+00 -4.686223606e+00 -4.686223606e+00 -3.517020055e+00 -3.517020055e+00 1.44 -2.720846182e+00 -2.720846182e+00 -5.744989886e-01 -5.744989886e-01 -6.616635515e+00 -6.616635515e+00 -3.593229169e+00 -3.593229169e+00 1.46 -4.954527733e+00 -4.954527733e+00 -3.522137708e+00 -3.522137708e+00 -8.520145174e+00 -8.520145174e+00 -3.805400615e+00 -3.805400615e+00 1.48 -6.683414125e+00 -6.683414125e+00 -6.423082142e+00 -6.423082142e+00 -1.024205947e+01 -1.024205947e+01 -4.248438409e+00 -4.248438409e+00 1.50 -8.043152905e+00 -8.043152905e+00 -9.089423141e+00 -9.089423141e+00 -1.162411620e+01 -1.162411620e+01 -4.881464452e+00 -4.881464452e+00 1.52 -9.226211159e+00 -9.226211159e+00 -1.139660883e+01 -1.139660883e+01 -1.259449927e+01 -1.259449927e+01 -5.563296529e+00 -5.563296529e+00 1.54 -1.032816063e+01 -1.032816063e+01 -1.333000469e+01 -1.333000469e+01 -1.320776482e+01 -1.320776482e+01 -6.170980909e+00 -6.170980909e+00 1.56 -1.131726259e+01 -1.131726259e+01 -1.491019701e+01 -1.491019701e+01 -1.357039129e+01 -1.357039129e+01 -6.671340761e+00 -6.671340761e+00 1.58 -1.213959962e+01 -1.213959962e+01 -1.616900504e+01 -1.616900504e+01 -1.377328642e+01 -1.377328642e+01 -7.111379406e+00 -7.111379406e+00 1.60 -1.280912373e+01 -1.280912373e+01 -1.718062688e+01 -1.718062688e+01 -1.380989626e+01 -1.380989626e+01 -7.535427313e+00 -7.535427313e+00 1.62 -1.338567383e+01 -1.338567383e+01 -1.800445367e+01 -1.800445367e+01 -1.356372810e+01 -1.356372810e+01 -7.955440797e+00 -7.955440797e+00 1.64 -1.393574071e+01 -1.393574071e+01 -1.858579487e+01 -1.858579487e+01 -1.302124168e+01 -1.302124168e+01 -8.365529084e+00 -8.365529084e+00 1.66 -1.447209263e+01 -1.447209263e+01 -1.878941838e+01 -1.878941838e+01 -1.215128522e+01 -1.215128522e+01 -8.735299316e+00 -8.735299316e+00 1.68 -1.492794049e+01 -1.492794049e+01 -1.851445632e+01 -1.851445632e+01 -1.095402157e+01 -1.095402157e+01 -9.015186857e+00 -9.015186857e+00 1.70 -1.519788477e+01 -1.519788477e+01 -1.778539449e+01 -1.778539449e+01 -9.487845812e+00 -9.487845812e+00 -9.166358710e+00 -9.166358710e+00 1.72 -1.518938328e+01 -1.518938328e+01 -1.669580244e+01 -1.669580244e+01 -7.831087303e+00 -7.831087303e+00 -9.182998813e+00 -9.182998813e+00 1.74 -1.486213099e+01 -1.486213099e+01 -1.534248744e+01 -1.534248744e+01 -6.177857858e+00 -6.177857858e+00 -9.107490709e+00 -9.107490709e+00 1.76 -1.425094834e+01 -1.425094834e+01 -1.383535946e+01 -1.383535946e+01 -4.882002649e+00 -4.882002649e+00 -8.991221846e+00 -8.991221846e+00 1.78 -1.346303713e+01 -1.346303713e+01 -1.228714733e+01 -1.228714733e+01 -3.930965903e+00 -3.930965903e+00 -8.862262419e+00 -8.862262419e+00 1.80 -1.262139234e+01 -1.262139234e+01 -1.080474469e+01 -1.080474469e+01 -3.270343690e+00 -3.270343690e+00 -8.719535982e+00 -8.719535982e+00 1.82 -1.181037598e+01 -1.181037598e+01 -9.480410925e+00 -9.480410925e+00 -2.831946415e+00 -2.831946415e+00 -8.552747098e+00 -8.552747098e+00 1.84 -1.097246021e+01 -1.097246021e+01 -8.365904353e+00 -8.365904353e+00 -2.548920453e+00 -2.548920453e+00 -8.342659408e+00 -8.342659408e+00 1.86 -1.009121345e+01 -1.009121345e+01 -7.450068807e+00 -7.450068807e+00 -2.365286881e+00 -2.365286881e+00 -8.067572487e+00 -8.067572487e+00 1.88 -9.149805404e+00 -9.149805404e+00 -6.673461455e+00 -6.673461455e+00 -2.239876325e+00 -2.239876325e+00 -7.711654385e+00 -7.711654385e+00 1.90 -8.133004525e+00 -8.133004525e+00 -5.964714291e+00 -5.964714291e+00 -2.146082646e+00 -2.146082646e+00 -7.261240876e+00 -7.261240876e+00 1.92 -7.044648072e+00 -7.044648072e+00 -5.270102382e+00 -5.270102382e+00 -2.065289780e+00 -2.065289780e+00 -6.721562909e+00 -6.721562909e+00 1.94 -5.905649508e+00 -5.905649508e+00 -4.570471535e+00 -4.570471535e+00 -2.006777349e+00 -2.006777349e+00 -6.118920569e+00 -6.118920569e+00 1.96 -4.953066494e+00 -4.953066494e+00 -3.875975406e+00 -3.875975406e+00 -2.004636416e+00 -2.004636416e+00 -5.491151562e+00 -5.491151562e+00 1.98 -4.260693727e+00 -4.260693727e+00 -3.198906364e+00 -3.198906364e+00 -2.051317642e+00 -2.051317642e+00 -4.868901434e+00 -4.868901434e+00 2.00 -3.776973733e+00 -3.776973733e+00 -2.554033213e+00 -2.554033213e+00 -2.123562537e+00 -2.123562537e+00 -4.265659811e+00 -4.265659811e+00 2.02 -3.459805253e+00 -3.459805253e+00 -1.955543717e+00 -1.955543717e+00 -2.200615568e+00 -2.200615568e+00 -3.678962502e+00 -3.678962502e+00 2.04 -3.272563002e+00 -3.272563002e+00 -1.403159544e+00 -1.403159544e+00 -2.270190217e+00 -2.270190217e+00 -3.104044004e+00 -3.104044004e+00 2.06 -3.183316076e+00 -3.183316076e+00 -8.766011113e-01 -8.766011113e-01 -2.330028024e+00 -2.330028024e+00 -2.545921053e+00 -2.545921053e+00 2.08 -3.163225760e+00 -3.163225760e+00 -3.250168950e-01 -3.250168950e-01 -2.380055376e+00 -2.380055376e+00 -2.021105640e+00 -2.021105640e+00 2.10 -3.188698375e+00 -3.188698375e+00 -2.506178669e-03 -2.506178669e-03 -2.420739731e+00 -2.420739731e+00 -1.501799499e+00 -1.501799499e+00 2.12 -3.240819210e+00 -3.240819210e+00 7.737551727e-02 7.737551727e-02 -2.452885801e+00 -2.452885801e+00 -1.067380242e+00 -1.067380242e+00 2.14 -3.303810458e+00 -3.303810458e+00 -3.494409288e-02 -3.494409288e-02 -2.477752250e+00 -2.477752250e+00 -8.704790301e-01 -8.704790301e-01 2.16 -3.361869509e+00 -3.361869509e+00 -2.966777696e-01 -2.966777696e-01 -2.496704530e+00 -2.496704530e+00 -8.458237950e-01 -8.458237950e-01 2.18 -3.401579127e+00 -3.401579127e+00 -6.646066159e-01 -6.646066159e-01 -2.510902752e+00 -2.510902752e+00 -9.378077645e-01 -9.378077645e-01 2.20 -3.413986863e+00 -3.413986863e+00 -1.091352414e+00 -1.091352414e+00 -2.521070432e+00 -2.521070432e+00 -1.106239222e+00 -1.106239222e+00 2.22 -3.406664715e+00 -3.406664715e+00 -1.533435799e+00 -1.533435799e+00 -2.528312931e+00 -2.528312931e+00 -1.324190491e+00 -1.324190491e+00 2.24 -3.400618038e+00 -3.400618038e+00 -1.958784000e+00 -1.958784000e+00 -2.534838081e+00 -2.534838081e+00 -1.573778458e+00 -1.573778458e+00 2.26 -3.408440406e+00 -3.408440406e+00 -2.346202092e+00 -2.346202092e+00 -2.542933222e+00 -2.542933222e+00 -1.840213091e+00 -1.840213091e+00 2.28 -3.426922566e+00 -3.426922566e+00 -2.684758528e+00 -2.684758528e+00 -2.554590334e+00 -2.554590334e+00 -2.109910861e+00 -2.109910861e+00 2.30 -3.449923732e+00 -3.449923732e+00 -2.969702983e+00 -2.969702983e+00 -2.570588618e+00 -2.570588618e+00 -2.369950751e+00 -2.369950751e+00 2.32 -3.470357261e+00 -3.470357261e+00 -3.200065929e+00 -3.200065929e+00 -2.591125723e+00 -2.591125723e+00 -2.608599223e+00 -2.608599223e+00 2.34 -3.482747290e+00 -3.482747290e+00 -3.380103882e+00 -3.380103882e+00 -2.615877065e+00 -2.615877065e+00 -2.816279603e+00 -2.816279603e+00 2.36 -3.486889382e+00 -3.486889382e+00 -3.521411452e+00 -3.521411452e+00 -2.643351739e+00 -2.643351739e+00 -2.986358939e+00 -2.986358939e+00 2.38 -3.483898213e+00 -3.483898213e+00 -3.636391305e+00 -3.636391305e+00 -2.671997459e+00 -2.671997459e+00 -3.116805019e+00 -3.116805019e+00 2.40 -3.475421385e+00 -3.475421385e+00 -3.734354110e+00 -3.734354110e+00 -2.700500052e+00 -2.700500052e+00 -3.217699512e+00 -3.217699512e+00 2.42 -3.463285179e+00 -3.463285179e+00 -3.819982654e+00 -3.819982654e+00 -2.727793127e+00 -2.727793127e+00 -3.303830356e+00 -3.303830356e+00 2.44 -3.448987440e+00 -3.448987440e+00 -3.895291550e+00 -3.895291550e+00 -2.752934684e+00 -2.752934684e+00 -3.384970734e+00 -3.384970734e+00 2.46 -3.433341389e+00 -3.433341389e+00 -3.962345519e+00 -3.962345519e+00 -2.775118601e+00 -2.775118601e+00 -3.461832410e+00 -3.461832410e+00 2.48 -3.416073104e+00 -3.416073104e+00 -4.023889094e+00 -4.023889094e+00 -2.794165191e+00 -2.794165191e+00 -3.534411527e+00 -3.534411527e+00 2.50 -3.396339298e+00 -3.396339298e+00 -4.082154358e+00 -4.082154358e+00 -2.810273848e+00 -2.810273848e+00 -3.604121431e+00 -3.604121431e+00 2.52 -3.373470507e+00 -3.373470507e+00 -4.136826291e+00 -4.136826291e+00 -2.823305573e+00 -2.823305573e+00 -3.673105786e+00 -3.673105786e+00 2.54 -3.347807310e+00 -3.347807310e+00 -4.186986691e+00 -4.186986691e+00 -2.832975337e+00 -2.832975337e+00 -3.743758066e+00 -3.743758066e+00 2.56 -3.320237240e+00 -3.320237240e+00 -4.231880477e+00 -4.231880477e+00 -2.839073411e+00 -2.839073411e+00 -3.815949313e+00 -3.815949313e+00 2.58 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