# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ni-W # implementation = 2025--Sharifi-H--Ni-W--LAMMPS--ipr1 # composition = NiW # 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 2025-07-01 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 2.217682291e+03 2.217682291e+03 nan nan 0.80 nan nan nan nan 2.044843382e+03 2.044843382e+03 nan nan 0.82 nan nan nan nan 1.887234232e+03 1.887234232e+03 nan nan 0.84 nan nan nan nan 1.743293487e+03 1.743293487e+03 nan nan 0.86 nan nan nan nan 1.611647545e+03 1.611647545e+03 nan nan 0.88 nan nan nan nan 1.491084330e+03 1.491084330e+03 nan nan 0.90 1.561218328e+03 1.561218328e+03 nan nan 1.380531248e+03 1.380531248e+03 nan nan 0.92 1.439105368e+03 1.439105368e+03 nan nan 1.279036584e+03 1.279036584e+03 nan nan 0.94 1.327575702e+03 1.327575702e+03 nan nan 1.185753701e+03 1.185753701e+03 nan nan 0.96 1.225599097e+03 1.225599097e+03 nan nan 1.099927612e+03 1.099927612e+03 nan nan 0.98 1.132258898e+03 1.132258898e+03 1.845149201e+03 1.845149201e+03 1.020883514e+03 1.020883514e+03 nan nan 1.00 1.046736975e+03 1.046736975e+03 1.704162352e+03 1.704162352e+03 9.480169419e+02 9.480169419e+02 1.921376965e+03 1.921376965e+03 1.02 9.683213636e+02 9.683213636e+02 1.574753975e+03 1.574753975e+03 8.807982422e+02 8.807982422e+02 1.776548922e+03 1.776548922e+03 1.04 8.931857221e+02 8.931857221e+02 1.451677718e+03 1.451677718e+03 8.166250677e+02 8.166250677e+02 1.639358832e+03 1.639358832e+03 1.06 8.176070141e+02 8.176070141e+02 1.329835172e+03 1.329835172e+03 7.529671138e+02 7.529671138e+02 1.504574653e+03 1.504574653e+03 1.08 7.436034998e+02 7.436034998e+02 1.211791232e+03 1.211791232e+03 6.911244755e+02 6.911244755e+02 1.374617548e+03 1.374617548e+03 1.10 6.726285519e+02 6.726285519e+02 1.099364551e+03 1.099364551e+03 6.320232758e+02 6.320232758e+02 1.251186929e+03 1.251186929e+03 1.12 6.056277702e+02 6.056277702e+02 9.936177972e+02 9.936177972e+02 5.762535362e+02 5.762535362e+02 1.135331856e+03 1.135331856e+03 1.14 5.431642041e+02 5.431642041e+02 8.946720961e+02 8.946720961e+02 5.241524853e+02 5.241524853e+02 1.027613665e+03 1.027613665e+03 1.16 4.855164998e+02 4.855164998e+02 8.029727669e+02 8.029727669e+02 4.758698417e+02 4.758698417e+02 9.282333685e+02 9.282333685e+02 1.18 4.327553482e+02 4.327553482e+02 7.187535669e+02 7.187535669e+02 4.314186496e+02 4.314186496e+02 8.371308049e+02 8.371308049e+02 1.20 3.848027931e+02 3.848027931e+02 6.419790652e+02 6.419790652e+02 3.907147025e+02 3.907147025e+02 7.540614842e+02 7.540614842e+02 1.22 3.414779411e+02 3.414779411e+02 5.724257476e+02 5.724257476e+02 3.536069127e+02 3.536069127e+02 6.786557442e+02 6.786557442e+02 1.24 3.025318762e+02 3.025318762e+02 5.097439174e+02 5.097439174e+02 3.199004934e+02 3.199004934e+02 6.104405723e+02 6.104405723e+02 1.26 2.676741069e+02 2.676741069e+02 4.535045448e+02 4.535045448e+02 2.893745019e+02 2.893745019e+02 5.480622615e+02 5.480622615e+02 1.28 2.365923328e+02 2.365923328e+02 4.032342943e+02 4.032342943e+02 2.617949365e+02 2.617949365e+02 4.909596643e+02 4.909596643e+02 1.30 2.089669901e+02 2.089669901e+02 3.584413326e+02 3.584413326e+02 2.369243569e+02 2.369243569e+02 4.390358862e+02 4.390358862e+02 1.32 1.844817386e+02 1.844817386e+02 3.186339863e+02 3.186339863e+02 2.145288028e+02 2.145288028e+02 3.920846853e+02 3.920846853e+02 1.34 1.628307996e+02 1.628307996e+02 2.833338702e+02 2.833338702e+02 1.943826182e+02 1.943826182e+02 3.498286374e+02 3.498286374e+02 1.36 1.437238846e+02 1.437238846e+02 2.520847876e+02 2.520847876e+02 1.762716720e+02 1.762716720e+02 3.119476513e+02 3.119476513e+02 1.38 1.268892839e+02 1.268892839e+02 2.244584099e+02 2.244584099e+02 1.599953547e+02 1.599953547e+02 2.781001747e+02 2.781001747e+02 1.40 1.120755757e+02 1.120755757e+02 2.000575401e+02 2.000575401e+02 1.453676598e+02 1.453676598e+02 2.479387005e+02 2.479387005e+02 1.42 9.905231371e+01 9.905231371e+01 1.785175898e+02 1.785175898e+02 1.322175854e+02 1.322175854e+02 2.211208533e+02 2.211208533e+02 1.44 8.760996555e+01 8.760996555e+01 1.595067471e+02 1.595067471e+02 1.203890402e+02 1.203890402e+02 1.973170624e+02 1.973170624e+02 1.46 7.755932722e+01 7.755932722e+01 1.427252271e+02 1.427252271e+02 1.097404040e+02 1.097404040e+02 1.762156378e+02 1.762156378e+02 1.48 6.873057848e+01 6.873057848e+01 1.279038853e+02 1.279038853e+02 1.001438494e+02 1.001438494e+02 1.575258720e+02 1.575258720e+02 1.50 6.097210700e+01 6.097210700e+01 1.148024183e+02 1.148024183e+02 9.148451076e+01 9.148451076e+01 1.409796625e+02 1.409796625e+02 1.52 5.414920219e+01 5.414920219e+01 1.032073263e+02 1.032073263e+02 8.365956874e+01 8.365956874e+01 1.263320498e+02 1.263320498e+02 1.54 4.814268311e+01 4.814268311e+01 9.292975130e+01 9.292975130e+01 7.657729292e+01 7.657729292e+01 1.133609831e+02 1.133609831e+02 1.56 4.284751863e+01 4.284751863e+01 8.380329021e+01 8.380329021e+01 7.015608175e+01 7.015608175e+01 1.018665466e+02 1.018665466e+02 1.58 3.817147859e+01 3.817147859e+01 7.568184818e+01 7.568184818e+01 6.432352498e+01 6.432352498e+01 9.166982348e+01 9.166982348e+01 1.60 3.403383706e+01 3.403383706e+01 6.843757402e+01 6.843757402e+01 5.901550291e+01 5.901550291e+01 8.261152743e+01 8.261152743e+01 1.62 3.036415078e+01 3.036415078e+01 6.195891206e+01 6.195891206e+01 5.417533783e+01 5.417533783e+01 7.455051139e+01 7.455051139e+01 1.64 2.710112030e+01 2.710112030e+01 5.614878571e+01 5.614878571e+01 4.975300257e+01 4.975300257e+01 6.736222628e+01 6.736222628e+01 1.66 2.419153896e+01 2.419153896e+01 5.092292123e+01 5.092292123e+01 4.570438918e+01 4.570438918e+01 6.093718334e+01 6.093718334e+01 1.68 2.158933469e+01 2.158933469e+01 4.620831936e+01 4.620831936e+01 4.199064074e+01 4.199064074e+01 5.517946380e+01 5.517946380e+01 1.70 1.925470008e+01 1.925470008e+01 4.194186920e+01 4.194186920e+01 3.857754372e+01 3.857754372e+01 5.000529841e+01 5.000529841e+01 1.72 1.715330837e+01 1.715330837e+01 3.806910075e+01 3.806910075e+01 3.543497909e+01 3.543497909e+01 4.534173476e+01 4.534173476e+01 1.74 1.525561254e+01 1.525561254e+01 3.454307016e+01 3.454307016e+01 3.253643027e+01 3.253643027e+01 4.112540294e+01 4.112540294e+01 1.76 1.353621984e+01 1.353621984e+01 3.132334376e+01 3.132334376e+01 2.985854263e+01 2.985854263e+01 3.730138275e+01 3.730138275e+01 1.78 1.197333774e+01 1.197333774e+01 2.837505423e+01 2.837505423e+01 2.738073184e+01 2.738073184e+01 3.382217643e+01 3.382217643e+01 1.80 1.054828536e+01 1.054828536e+01 2.566812519e+01 2.566812519e+01 2.508483679e+01 2.508483679e+01 3.064678013e+01 3.064678013e+01 1.82 9.245063396e+00 9.245063396e+00 2.317661707e+01 2.317661707e+01 2.295481282e+01 2.295481282e+01 2.773985138e+01 2.773985138e+01 1.84 8.049978038e+00 8.049978038e+00 2.087815391e+01 2.087815391e+01 2.097646165e+01 2.097646165e+01 2.507096724e+01 2.507096724e+01 1.86 6.951312946e+00 6.951312946e+00 1.875342416e+01 1.875342416e+01 1.913719353e+01 1.913719353e+01 2.261396769e+01 2.261396769e+01 1.88 5.939043792e+00 5.939043792e+00 1.678574693e+01 1.678574693e+01 1.742581816e+01 1.742581816e+01 2.034637472e+01 2.034637472e+01 1.90 5.004591293e+00 5.004591293e+00 1.496069677e+01 1.496069677e+01 1.583236130e+01 1.583236130e+01 1.824888028e+01 1.824888028e+01 1.92 4.140607723e+00 4.140607723e+00 1.326577927e+01 1.326577927e+01 1.434790370e+01 1.434790370e+01 1.630489979e+01 1.630489979e+01 1.94 3.340793091e+00 3.340793091e+00 1.169015169e+01 1.169015169e+01 1.296443990e+01 1.296443990e+01 1.450018257e+01 1.450018257e+01 1.96 2.599737467e+00 2.599737467e+00 1.022438298e+01 1.022438298e+01 1.167475488e+01 1.167475488e+01 1.282245782e+01 1.282245782e+01 1.98 1.912785853e+00 1.912785853e+00 8.860242286e+00 8.860242286e+00 1.047231650e+01 1.047231650e+01 1.126111629e+01 1.126111629e+01 2.00 1.275922875e+00 1.275922875e+00 7.590502684e+00 7.590502684e+00 9.351182972e+00 9.351182972e+00 9.806962615e+00 9.806962615e+00 2.02 6.856746144e-01 6.856746144e-01 6.408788265e+00 6.408788265e+00 8.305924134e+00 8.305924134e+00 8.452009118e+00 8.452009118e+00 2.04 1.390251283e-01 1.390251283e-01 5.309452825e+00 5.309452825e+00 7.331555947e+00 7.331555947e+00 7.189296415e+00 7.189296415e+00 2.06 -3.666564744e-01 -3.666564744e-01 4.287473704e+00 4.287473704e+00 6.423486140e+00 6.423486140e+00 6.012738183e+00 6.012738183e+00 2.08 -8.337302181e-01 -8.337302181e-01 3.338290851e+00 3.338290851e+00 5.577436956e+00 5.577436956e+00 4.916919592e+00 4.916919592e+00 2.10 -1.264415646e+00 -1.264415646e+00 2.457625161e+00 2.457625161e+00 4.789361726e+00 4.789361726e+00 3.896881171e+00 3.896881171e+00 2.12 -1.660818661e+00 -1.660818661e+00 1.641436747e+00 1.641436747e+00 4.055434701e+00 4.055434701e+00 2.948046156e+00 2.948046156e+00 2.14 -2.024937024e+00 -2.024937024e+00 8.859112985e-01 8.859112985e-01 3.372058395e+00 3.372058395e+00 2.066181425e+00 2.066181425e+00 2.16 -2.358665552e+00 -2.358665552e+00 1.874472481e-01 1.874472481e-01 2.735873037e+00 2.735873037e+00 1.247363399e+00 1.247363399e+00 2.18 -2.663801100e+00 -2.663801100e+00 -4.573504830e-01 -4.573504830e-01 2.143766398e+00 2.143766398e+00 4.879481187e-01 4.879481187e-01 2.20 -2.942047286e+00 -2.942047286e+00 -1.051675847e+00 -1.051675847e+00 1.592882117e+00 1.592882117e+00 -2.154624812e-01 -2.154624812e-01 2.22 -3.195019010e+00 -3.195019010e+00 -1.598546302e+00 -1.598546302e+00 1.080624667e+00 1.080624667e+00 -8.660717523e-01 -8.660717523e-01 2.24 -3.424246768e+00 -3.424246768e+00 -2.100814443e+00 -2.100814443e+00 6.046592865e-01 6.046592865e-01 -1.466913597e+00 -1.466913597e+00 2.26 -3.631180746e+00 -3.631180746e+00 -2.561176850e+00 -2.561176850e+00 1.629056584e-01 1.629056584e-01 -2.020861633e+00 -2.020861633e+00 2.28 -3.817194744e+00 -3.817194744e+00 -2.982182465e+00 -2.982182465e+00 -2.464753981e-01 -2.464753981e-01 -2.530637506e+00 -2.530637506e+00 2.30 -3.983589908e+00 -3.983589908e+00 -3.366240493e+00 -3.366240493e+00 -6.251022566e-01 -6.251022566e-01 -2.998818851e+00 -2.998818851e+00 2.32 -4.131598280e+00 -4.131598280e+00 -3.715627859e+00 -3.715627859e+00 -9.743991821e-01 -9.743991821e-01 -3.427847881e+00 -3.427847881e+00 2.34 -4.262386198e+00 -4.262386198e+00 -4.032496275e+00 -4.032496275e+00 -1.295628115e+00 -1.295628115e+00 -3.820037607e+00 -3.820037607e+00 2.36 -4.377057527e+00 -4.377057527e+00 -4.318878903e+00 -4.318878903e+00 -1.589923699e+00 -1.589923699e+00 -4.177577522e+00 -4.177577522e+00 2.38 -4.476656732e+00 -4.476656732e+00 -4.576696648e+00 -4.576696648e+00 -1.858329383e+00 -1.858329383e+00 -4.502539915e+00 -4.502539915e+00 2.40 -4.562171825e+00 -4.562171825e+00 -4.807763625e+00 -4.807763625e+00 -2.101832327e+00 -2.101832327e+00 -4.796885862e+00 -4.796885862e+00 2.42 -4.634537157e+00 -4.634537157e+00 -5.013792708e+00 -5.013792708e+00 -2.321394960e+00 -2.321394960e+00 -5.062469014e+00 -5.062469014e+00 2.44 -4.694636084e+00 -4.694636084e+00 -5.196401672e+00 -5.196401672e+00 -2.517981430e+00 -2.517981430e+00 -5.301036430e+00 -5.301036430e+00 2.46 -4.743303509e+00 -4.743303509e+00 -5.357118273e+00 -5.357118273e+00 -2.692577718e+00 -2.692577718e+00 -5.514240133e+00 -5.514240133e+00 2.48 -4.781328301e+00 -4.781328301e+00 -5.497385001e+00 -5.497385001e+00 -2.846204797e+00 -2.846204797e+00 -5.703643525e+00 -5.703643525e+00 2.50 -4.809455601e+00 -4.809455601e+00 -5.618563571e+00 -5.618563571e+00 -2.979924871e+00 -2.979924871e+00 -5.870725675e+00 -5.870725675e+00 2.52 -4.828389020e+00 -4.828389020e+00 -5.721939191e+00 -5.721939191e+00 -3.094841273e+00 -3.094841273e+00 -6.016885395e+00 -6.016885395e+00 2.54 -4.838792726e+00 -4.838792726e+00 -5.808724598e+00 -5.808724598e+00 -3.192093024e+00 -3.192093024e+00 -6.143445091e+00 -6.143445091e+00 2.56 -4.841293441e+00 -4.841293441e+00 -5.880063877e+00 -5.880063877e+00 -3.272845343e+00 -3.272845343e+00 -6.251654417e+00 -6.251654417e+00 2.58 -4.836482339e+00 -4.836482339e+00 -5.937036097e+00 -5.937036097e+00 -3.338277456e+00 -3.338277456e+00 -6.342693732e+00 -6.342693732e+00 2.60 -4.824916848e+00 -4.824916848e+00 -5.980658738e+00 -5.980658738e+00 -3.389569043e+00 -3.389569043e+00 -6.417677370e+00 -6.417677370e+00 2.62 -4.807122373e+00 -4.807122373e+00 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