# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1997--Broughton-J-Q-Meli-C-A-Vashishta-P-Kalia-R-K--Si-O # implementation = 1997--Broughton-J-Q--Si-O--LAMMPS--ipr1 # composition = OSi # 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 6.212328552e+02 6.212328552e+02 nan nan 0.86 nan nan nan nan 5.196044161e+02 5.196044161e+02 nan nan 0.88 nan nan nan nan 4.335763511e+02 4.335763511e+02 nan nan 0.90 nan nan nan nan 3.611291294e+02 3.611291294e+02 nan nan 0.92 nan nan nan nan 3.009763801e+02 3.009763801e+02 nan nan 0.94 nan nan nan nan 2.522122770e+02 2.522122771e+02 nan nan 0.96 nan nan nan nan 2.138006818e+02 2.138006818e+02 nan nan 0.98 4.257943686e+02 4.257943686e+02 nan nan 1.838880735e+02 1.838880735e+02 nan nan 1.00 3.501824552e+02 3.501824552e+02 nan nan 1.594564282e+02 1.594564282e+02 nan nan 1.02 2.862842686e+02 2.862842686e+02 nan nan 1.379939752e+02 1.379939752e+02 nan nan 1.04 2.341310851e+02 2.341310851e+02 nan nan 1.187180752e+02 1.187180752e+02 nan nan 1.06 1.935611027e+02 1.935611027e+02 4.373369335e+02 4.373369335e+02 1.013250177e+02 1.013250177e+02 nan nan 1.08 1.638208704e+02 1.638208704e+02 3.773147473e+02 3.773147473e+02 8.560638627e+01 8.560638627e+01 4.142529801e+02 4.142529801e+02 1.10 1.429818690e+02 1.429818690e+02 3.224095975e+02 3.224095975e+02 7.141396588e+01 7.141396588e+01 3.646753721e+02 3.646753721e+02 1.12 1.276439900e+02 1.276439900e+02 2.725727645e+02 2.725727645e+02 5.866303412e+01 5.866303412e+01 3.219073047e+02 3.219073047e+02 1.14 1.145060687e+02 1.145060687e+02 2.278622469e+02 2.278622469e+02 4.730836122e+01 4.730836122e+01 2.847912501e+02 2.847912501e+02 1.16 1.024454680e+02 1.024454680e+02 1.883966251e+02 1.883966251e+02 3.733117544e+01 3.733117544e+01 2.516940240e+02 2.516940240e+02 1.18 9.129363441e+01 9.129363441e+01 1.543213616e+02 1.543213616e+02 2.874053971e+01 2.874053971e+01 2.213275939e+02 2.213275939e+02 1.20 8.095164519e+01 8.095164519e+01 1.257698949e+02 1.257698949e+02 2.155475732e+01 2.155475732e+01 1.933630254e+02 1.933630254e+02 1.22 7.136082301e+01 7.136082301e+01 1.028031532e+02 1.028031532e+02 1.578359187e+01 1.578359187e+01 1.677807420e+02 1.677807420e+02 1.24 6.249074954e+01 6.249074954e+01 8.534114145e+01 8.534114145e+01 1.141148151e+01 1.141148151e+01 1.446212543e+02 1.446212543e+02 1.26 5.432721872e+01 5.432721872e+01 7.305549269e+01 7.305549269e+01 8.366583403e+00 8.366583403e+00 1.239579325e+02 1.239579325e+02 1.28 4.688326281e+01 4.688326281e+01 6.517274388e+01 6.517274388e+01 6.462684273e+00 6.462684273e+00 1.058808849e+02 1.058808849e+02 1.30 4.019173121e+01 4.019173121e+01 6.029486365e+01 6.029486365e+01 5.343964362e+00 5.343964362e+00 9.047989219e+01 9.047989219e+01 1.32 3.429270295e+01 3.429270295e+01 5.676880160e+01 5.676880160e+01 4.590460638e+00 4.590460638e+00 7.781780590e+01 7.781780590e+01 1.34 2.923702851e+01 2.923702851e+01 5.367961899e+01 5.367961899e+01 3.968519057e+00 3.968519057e+00 6.789553185e+01 6.789553185e+01 1.36 2.507909034e+01 2.507909034e+01 5.086852005e+01 5.086852005e+01 3.435830045e+00 3.435830045e+00 6.057944450e+01 6.057944450e+01 1.38 2.184400628e+01 2.184400628e+01 4.829536450e+01 4.829536450e+01 2.978936045e+00 2.978936045e+00 5.550717948e+01 5.550717948e+01 1.40 1.949484896e+01 1.949484896e+01 4.592457972e+01 4.592457972e+01 2.585032172e+00 2.585032172e+00 5.201457040e+01 5.201457040e+01 1.42 1.789376689e+01 1.789376689e+01 4.372667195e+01 4.372667195e+01 2.243906145e+00 2.243906145e+00 4.929261440e+01 4.929261440e+01 1.44 1.678873262e+01 1.678873262e+01 4.167703048e+01 4.167703048e+01 1.947374506e+00 1.947374506e+00 4.684118642e+01 4.684118642e+01 1.46 1.590470690e+01 1.590470690e+01 3.975248002e+01 3.975248002e+01 1.688690154e+00 1.688690154e+00 4.455025395e+01 4.455025395e+01 1.48 1.509994623e+01 1.509994623e+01 3.793667953e+01 3.793667953e+01 1.463288320e+00 1.463288320e+00 4.239793595e+01 4.239793595e+01 1.50 1.434297072e+01 1.434297072e+01 3.621549262e+01 3.621549262e+01 1.266601326e+00 1.266601326e+00 4.036803364e+01 4.036803364e+01 1.52 1.362555100e+01 1.362555100e+01 3.457549731e+01 3.457549731e+01 1.093610065e+00 1.093610065e+00 3.844586008e+01 3.844586008e+01 1.54 1.294254743e+01 1.294254743e+01 3.300350596e+01 3.300350596e+01 9.382406155e-01 9.382406155e-01 3.661949861e+01 3.661949861e+01 1.56 1.229101002e+01 1.229101002e+01 3.149053591e+01 3.149053591e+01 7.975174619e-01 7.975174619e-01 3.487596702e+01 3.487596702e+01 1.58 1.166676689e+01 1.166676689e+01 3.002918980e+01 3.002918980e+01 6.690965927e-01 6.690965927e-01 3.320278857e+01 3.320278857e+01 1.60 1.106602418e+01 1.106602418e+01 2.861248167e+01 2.861248167e+01 5.510107996e-01 5.510107996e-01 3.159201278e+01 3.159201278e+01 1.62 1.048499369e+01 1.048499369e+01 2.723288122e+01 2.723288122e+01 4.419319208e-01 4.419319208e-01 3.003717766e+01 3.003717766e+01 1.64 9.921165082e+00 9.921165082e+00 2.588993906e+01 2.588993906e+01 3.424583925e-01 3.424583925e-01 2.853116825e+01 2.853116825e+01 1.66 9.372560970e+00 9.372560970e+00 2.458082927e+01 2.458082927e+01 2.516837583e-01 2.516837583e-01 2.706903479e+01 2.706903479e+01 1.68 8.839030026e+00 8.839030026e+00 2.330269589e+01 2.330269589e+01 1.685423184e-01 1.685423184e-01 2.564809296e+01 2.564809296e+01 1.70 8.320278778e+00 8.320278778e+00 2.205281190e+01 2.205281190e+01 9.166333977e-02 9.166333977e-02 2.426458154e+01 2.426458154e+01 1.72 7.815220617e+00 7.815220617e+00 2.082850758e+01 2.082850758e+01 1.934425140e-02 1.934425140e-02 2.291518804e+01 2.291518804e+01 1.74 7.323025239e+00 7.323025239e+00 1.962856688e+01 1.962856688e+01 -4.901517657e-02 -4.901517657e-02 2.159748317e+01 2.159748317e+01 1.76 6.841601378e+00 6.841601378e+00 1.845222827e+01 1.845222827e+01 -1.138800600e-01 -1.138800600e-01 2.031007835e+01 2.031007835e+01 1.78 6.369335733e+00 6.369335733e+00 1.729911258e+01 1.729911258e+01 -1.756254031e-01 -1.756254031e-01 1.905202097e+01 1.905202097e+01 1.80 5.906114818e+00 5.906114818e+00 1.616918755e+01 1.616918755e+01 -2.345483324e-01 -2.345483324e-01 1.782311627e+01 1.782311627e+01 1.82 5.451983979e+00 5.451983979e+00 1.506273739e+01 1.506273739e+01 -2.908784643e-01 -2.908784643e-01 1.662308253e+01 1.662308253e+01 1.84 5.007276737e+00 5.007276737e+00 1.398049064e+01 1.398049064e+01 -3.447094854e-01 -3.447094854e-01 1.545217462e+01 1.545217462e+01 1.86 4.574165479e+00 4.574165479e+00 1.292526510e+01 1.292526510e+01 -3.951724228e-01 -3.951724228e-01 1.431142195e+01 1.431142195e+01 1.88 4.153577692e+00 4.153577692e+00 1.189866981e+01 1.189866981e+01 -4.420803451e-01 -4.420803451e-01 1.320176364e+01 1.320176364e+01 1.90 3.745965119e+00 3.745965119e+00 1.090191687e+01 1.090191687e+01 -4.855178451e-01 -4.855178451e-01 1.212389778e+01 1.212389778e+01 1.92 3.351879517e+00 3.351879517e+00 9.936426758e+00 9.936426758e+00 -5.255332700e-01 -5.255332700e-01 1.107846617e+01 1.107846617e+01 1.94 2.971961840e+00 2.971961840e+00 9.003807256e+00 9.003807256e+00 -5.621433300e-01 -5.621433300e-01 1.006692520e+01 1.006692520e+01 1.96 2.606597211e+00 2.606597211e+00 8.105163122e+00 8.105163122e+00 -5.960050582e-01 -5.960050582e-01 9.091033336e+00 9.091033336e+00 1.98 2.255835288e+00 2.255835288e+00 7.240935711e+00 7.240935711e+00 -6.285551361e-01 -6.285551361e-01 8.152710517e+00 8.152710517e+00 2.00 1.920521712e+00 1.920521712e+00 6.413163815e+00 6.413163815e+00 -6.597243990e-01 -6.597243990e-01 7.254006407e+00 7.254006407e+00 2.02 1.601567557e+00 1.601567557e+00 5.624019469e+00 5.624019469e+00 -6.893728268e-01 -6.893728268e-01 6.397121936e+00 6.397121936e+00 2.04 1.299902954e+00 1.299902954e+00 4.875710953e+00 4.875710953e+00 -7.173517893e-01 -7.173517893e-01 5.585009182e+00 5.585009182e+00 2.06 1.016457103e+00 1.016457103e+00 4.170437304e+00 4.170437304e+00 -7.435081755e-01 -7.435081755e-01 4.819633229e+00 4.819633229e+00 2.08 7.521350121e-01 7.521350121e-01 3.510334854e+00 3.510334854e+00 -7.676888841e-01 -7.676888841e-01 4.102181184e+00 4.102181184e+00 2.10 5.077904831e-01 5.077904831e-01 2.897414742e+00 2.897414742e+00 -7.897457688e-01 -7.897457688e-01 3.434634642e+00 3.434634642e+00 2.12 2.841950018e-01 2.841950018e-01 2.333490600e+00 2.333490600e+00 -8.095411132e-01 -8.095411132e-01 2.819254591e+00 2.819254591e+00 2.14 8.200234069e-02 8.200234069e-02 1.819868755e+00 1.819868755e+00 -8.269536815e-01 -8.269536815e-01 2.258186371e+00 2.258186371e+00 2.16 -9.829102477e-02 -9.829102477e-02 1.356329235e+00 1.356329235e+00 -8.418853428e-01 -8.418853428e-01 1.752564670e+00 1.752564670e+00 2.18 -2.563891482e-01 -2.563891482e-01 9.433733708e-01 9.433733708e-01 -8.542681971e-01 -8.542681971e-01 1.303029274e+00 1.303029274e+00 2.20 -3.922423184e-01 -3.922423184e-01 5.815477749e-01 5.815477749e-01 -8.638792776e-01 -8.638792776e-01 9.096171325e-01 9.096171325e-01 2.22 -5.060931761e-01 -5.060931761e-01 2.713217054e-01 2.713217054e-01 -8.702338157e-01 -8.702338157e-01 5.716426099e-01 5.716426099e-01 2.24 -5.985200054e-01 -5.985200054e-01 1.138310093e-02 1.138310093e-02 -8.733934578e-01 -8.733934578e-01 2.872471259e-01 2.872471259e-01 2.26 -6.709221613e-01 -6.709221613e-01 -2.005104099e-01 -2.005104099e-01 -8.735046109e-01 -8.735046109e-01 5.381543020e-02 5.381543020e-02 2.28 -7.257874065e-01 -7.257874065e-01 -3.675273324e-01 -3.675273324e-01 -8.707743294e-01 -8.707743294e-01 -1.320193774e-01 -1.320193774e-01 2.30 -7.648645628e-01 -7.648645628e-01 -4.937620577e-01 -4.937620577e-01 -8.654704753e-01 -8.654704753e-01 -2.745917545e-01 -2.745917545e-01 2.32 -7.902053587e-01 -7.902053587e-01 -5.841615871e-01 -5.841615871e-01 -8.579170023e-01 -8.579170023e-01 -3.791271888e-01 -3.791271888e-01 2.34 -8.041544226e-01 -8.041544226e-01 -6.443583344e-01 -6.443583344e-01 -8.484829810e-01 -8.484829810e-01 -4.515671171e-01 -4.515671171e-01 2.36 -8.092323817e-01 -8.092323817e-01 -6.803950225e-01 -6.803950225e-01 -8.375644399e-01 -8.375644399e-01 -4.982806282e-01 -4.982806282e-01 2.38 -8.079743927e-01 -8.079743927e-01 -6.983446765e-01 -6.983446765e-01 -8.255592245e-01 -8.255592245e-01 -5.257235748e-01 -5.257235748e-01 2.40 -8.027380910e-01 -8.027380910e-01 -7.040168962e-01 -7.040168962e-01 -8.129953292e-01 -8.129953292e-01 -5.401424455e-01 -5.401424455e-01 2.42 -7.955123357e-01 -7.955123357e-01 -7.023981678e-01 -7.023981678e-01 -8.003915005e-01 -8.003915005e-01 -5.463345644e-01 -5.463345644e-01 2.44 -7.877746419e-01 -7.877746419e-01 -6.970517619e-01 -6.970517619e-01 -7.879704099e-01 -7.879704099e-01 -5.480377870e-01 -5.480377870e-01 2.46 -7.804479945e-01 -7.804479945e-01 -6.902316506e-01 -6.902316506e-01 -7.758670799e-01 -7.758670799e-01 -5.476449230e-01 -5.476449230e-01 2.48 -7.733870411e-01 -7.733870411e-01 -6.830733614e-01 -6.830733614e-01 -7.641426586e-01 -7.641426586e-01 -5.463737118e-01 -5.463737118e-01 2.50 -7.662007037e-01 -7.662007037e-01 -6.759929360e-01 -6.759929360e-01 -7.528109229e-01 -7.528109229e-01 -5.446854569e-01 -5.446854569e-01 2.52 -7.589313363e-01 -7.589313363e-01 -6.690889748e-01 -6.690889748e-01 -7.418649821e-01 -7.418649821e-01 -5.427068844e-01 -5.427068844e-01 2.54 -7.515858806e-01 -7.515858806e-01 -6.623765864e-01 -6.623765864e-01 -7.312928167e-01 -7.312928167e-01 -5.404750108e-01 -5.404750108e-01 2.56 -7.441664836e-01 -7.441664836e-01 -6.558594506e-01 -6.558594506e-01 -7.210820652e-01 -7.210820652e-01 -5.378135557e-01 -5.378135557e-01 2.58 -7.366746572e-01 -7.366746572e-01 -6.495396054e-01 -6.495396054e-01 -7.112206732e-01 -7.112206732e-01 -5.345914276e-01 -5.345914276e-01 2.60 -7.291115230e-01 -7.291115230e-01 -6.434180167e-01 -6.434180167e-01 -7.016969281e-01 -7.016969281e-01 -5.308371125e-01 -5.308371125e-01 2.62 -7.214778763e-01 -7.214778763e-01 -6.374947296e-01 -6.374947296e-01 -6.924994646e-01 -6.924994646e-01 -5.265767316e-01 -5.265767316e-01 2.64 -7.137742414e-01 -7.137742414e-01 -6.317689991e-01 -6.317689991e-01 -6.836172666e-01 -6.836172666e-01 -5.218342715e-01 -5.218342715e-01 2.66 -7.060009199e-01 -7.060009199e-01 -6.262394052e-01 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