# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = CZr3 # 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 2023-04-18 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 1.195597672e+03 nan nan 0.94 9.840110002e+02 nan nan 0.96 7.986486497e+02 nan nan 0.98 6.447600889e+02 nan nan 1.00 5.222313549e+02 1.167965513e+03 nan 1.02 4.248112169e+02 9.855038963e+02 1.225085939e+03 1.04 3.489396553e+02 8.350830358e+02 1.058881782e+03 1.06 2.933669104e+02 7.143166000e+02 9.239992036e+02 1.08 2.536018408e+02 6.083602533e+02 8.020523850e+02 1.10 2.265699244e+02 5.146466633e+02 6.969227607e+02 1.12 2.051055142e+02 4.364248317e+02 6.123823424e+02 1.14 1.877895024e+02 3.694145526e+02 5.393640977e+02 1.16 1.733199480e+02 3.119387102e+02 4.766986922e+02 1.18 1.594678543e+02 2.659476620e+02 4.229537310e+02 1.20 1.459128161e+02 2.321081069e+02 3.782391861e+02 1.22 1.305382721e+02 2.062231062e+02 3.376047917e+02 1.24 1.148837369e+02 1.869025649e+02 2.971399048e+02 1.26 1.005709327e+02 1.716808360e+02 2.584398264e+02 1.28 8.830458798e+01 1.591110029e+02 2.218349189e+02 1.30 7.734700792e+01 1.460397301e+02 1.884764883e+02 1.32 6.697483988e+01 1.316346668e+02 1.572937960e+02 1.34 5.781353174e+01 1.170724996e+02 1.292724031e+02 1.36 4.962575078e+01 1.031902205e+02 1.054203771e+02 1.38 4.189509970e+01 9.088790898e+01 8.601467070e+01 1.40 3.509494508e+01 8.026679119e+01 6.988726667e+01 1.42 2.952748066e+01 7.063008288e+01 5.742004392e+01 1.44 2.521259323e+01 6.216101446e+01 4.873363614e+01 1.46 2.162145117e+01 5.467626763e+01 4.303560827e+01 1.48 1.842297897e+01 4.766806568e+01 3.943347274e+01 1.50 1.564042706e+01 4.148674726e+01 3.654580604e+01 1.52 1.338178597e+01 3.639155027e+01 3.443289564e+01 1.54 1.165058402e+01 3.238974682e+01 3.299708566e+01 1.56 1.034458576e+01 2.900713024e+01 3.182372169e+01 1.58 9.325734657e+00 2.574225375e+01 3.098579220e+01 1.60 8.502196343e+00 2.268593967e+01 3.052589078e+01 1.62 7.792370873e+00 1.994942677e+01 3.025941864e+01 1.64 7.153026954e+00 1.748658337e+01 3.007946629e+01 1.66 6.611930479e+00 1.527210367e+01 2.969757797e+01 1.68 6.170135784e+00 1.334470537e+01 2.914493122e+01 1.70 5.809043787e+00 1.167826709e+01 2.826508388e+01 1.72 5.495578335e+00 1.027720924e+01 2.712443888e+01 1.74 5.181249300e+00 9.022527840e+00 2.583785103e+01 1.76 4.850480305e+00 7.911128912e+00 2.449586994e+01 1.78 4.495693110e+00 6.903303197e+00 2.308048762e+01 1.80 4.110846848e+00 5.937408210e+00 2.153465984e+01 1.82 3.696015885e+00 5.045806668e+00 1.993608806e+01 1.84 3.255876521e+00 4.249135096e+00 1.834443966e+01 1.86 2.803492570e+00 3.555445712e+00 1.680013664e+01 1.88 2.360673942e+00 2.950074034e+00 1.532413816e+01 1.90 1.936110841e+00 2.371856534e+00 1.391207837e+01 1.92 1.530566847e+00 1.830150313e+00 1.257758190e+01 1.94 1.145308185e+00 1.336770981e+00 1.132516133e+01 1.96 7.521932357e-01 8.952730118e-01 1.013631040e+01 1.98 3.363264498e-01 5.024225113e-01 9.028265173e+00 2.00 -1.081835587e-01 1.503405077e-01 8.019734715e+00 2.02 -5.825483170e-01 -1.710197214e-01 7.051126867e+00 2.04 -1.083845557e+00 -4.712673525e-01 6.075477814e+00 2.06 -1.605918678e+00 -7.561693429e-01 5.103323287e+00 2.08 -2.140469213e+00 -1.031293913e+00 4.147124754e+00 2.10 -2.678186234e+00 -1.295657769e+00 3.219491151e+00 2.12 -3.209780279e+00 -1.548805960e+00 2.331742703e+00 2.14 -3.726825532e+00 -1.792488958e+00 1.492925664e+00 2.16 -4.222355041e+00 -2.024412861e+00 7.092523733e-01 2.18 -4.691193034e+00 -2.248984856e+00 -2.637302267e-02 2.20 -5.130041007e+00 -2.469834517e+00 -7.172217350e-01 2.22 -5.537357329e+00 -2.688465313e+00 -1.359328033e+00 2.24 -5.913082977e+00 -2.905828033e+00 -1.950934787e+00 2.26 -6.258448507e+00 -3.123211664e+00 -2.492231170e+00 2.28 -6.577881663e+00 -3.346438518e+00 -2.984941563e+00 2.30 -6.872749002e+00 -3.577961122e+00 -3.431858510e+00 2.32 -7.143591145e+00 -3.822828122e+00 -3.836390797e+00 2.34 -7.391401947e+00 -4.080801077e+00 -4.202170798e+00 2.36 -7.617403400e+00 -4.349718563e+00 -4.532759609e+00 2.38 -7.823087181e+00 -4.626607109e+00 -4.834216327e+00 2.40 -8.009733502e+00 -4.908040537e+00 -5.113895613e+00 2.42 -8.177771938e+00 -5.190460350e+00 -5.372720978e+00 2.44 -8.326549375e+00 -5.470437237e+00 -5.611697961e+00 2.46 -8.455611318e+00 -5.744863417e+00 -5.832107740e+00 2.48 -8.564875159e+00 -6.011074695e+00 -6.035438481e+00 2.50 -8.654621949e+00 -6.266908582e+00 -6.224350649e+00 2.52 -8.725479090e+00 -6.510709901e+00 -6.403799679e+00 2.54 -8.778402345e+00 -6.741297794e+00 -6.574524860e+00 2.56 -8.814661041e+00 -6.957908034e+00 -6.736741228e+00 2.58 -8.835824956e+00 -7.160122719e+00 -6.890539036e+00 2.60 -8.843746362e+00 -7.347796456e+00 -7.035902613e+00 2.62 -8.840527409e+00 -7.520984825e+00 -7.172725433e+00 2.64 -8.828462178e+00 -7.679877954e+00 -7.300822774e+00 2.66 -8.809103474e+00 -7.824542532e+00 -7.420099021e+00 2.68 -8.782921883e+00 -7.954892699e+00 -7.530378987e+00 2.70 -8.751751528e+00 -8.071294777e+00 -7.631117041e+00 2.72 -8.717390293e+00 -8.174203226e+00 -7.721917599e+00 2.74 -8.681432501e+00 -8.264120643e+00 -7.802580297e+00 2.76 -8.645132593e+00 -8.341566922e+00 -7.873117768e+00 2.78 -8.609273673e+00 -8.407729666e+00 -7.933758464e+00 2.80 -8.574056044e+00 -8.463607653e+00 -7.984937229e+00 2.82 -8.539020721e+00 -8.509153367e+00 -8.027276129e+00 2.84 -8.501494639e+00 -8.544370024e+00 -8.061557580e+00 2.86 -8.455877531e+00 -8.569341260e+00 -8.088691202e+00 2.88 -8.401474668e+00 -8.584253740e+00 -8.109675356e+00 2.90 -8.338015614e+00 -8.589413868e+00 -8.125554038e+00 2.92 -8.265339224e+00 -8.585256969e+00 -8.137369862e+00 2.94 -8.183403138e+00 -8.572347885e+00 -8.146114218e+00 2.96 -8.092288618e+00 -8.551372491e+00 -8.152676267e+00 2.98 -7.992200747e+00 -8.523120229e+00 -8.157793069e+00 3.00 -7.883464156e+00 -8.488458320e+00 -8.162003628e+00 3.02 -7.766514632e+00 -8.448298861e+00 -8.165609903e+00 3.04 -7.641887085e+00 -8.403560451e+00 -8.168647641e+00 3.06 -7.510200493e+00 -8.355126457e+00 -8.170703858e+00 3.08 -7.372140531e+00 -8.303802310e+00 -8.169665077e+00 3.10 -7.228440633e+00 -8.250274510e+00 -8.164974403e+00 3.12 -7.079862311e+00 -8.195074084e+00 -8.156557413e+00 3.14 -6.927175506e+00 -8.138547221e+00 -8.144299792e+00 3.16 -6.771139761e+00 -8.080835548e+00 -8.128053599e+00 3.18 -6.612486901e+00 -8.021868093e+00 -8.107644822e+00 3.20 -6.451905839e+00 -7.961366300e+00 -8.082881853e+00 3.22 -6.290030012e+00 -7.898862643e+00 -8.053564536e+00 3.24 -6.127427804e+00 -7.833715645e+00 -8.019493434e+00 3.26 -5.964596184e+00 -7.763594940e+00 -7.980478937e+00 3.28 -5.801957620e+00 -7.687016961e+00 -7.936349895e+00 3.30 -5.639860189e+00 -7.603762707e+00 -7.886961453e+00 3.32 -5.478580679e+00 -7.513721005e+00 -7.832201850e+00 3.34 -5.318330315e+00 -7.416897148e+00 -7.771997955e+00 3.36 -5.159262689e+00 -7.313416409e+00 -7.706319408e+00 3.38 -5.001483356e+00 -7.203522567e+00 -7.635181289e+00 3.40 -4.845060545e+00 -7.087571732e+00 -7.558645274e+00 3.42 -4.690036396e+00 -6.966021989e+00 -7.476819355e+00 3.44 -4.536438172e+00 -6.839419476e+00 -7.389856201e+00 3.46 -4.384288912e+00 -6.708381651e+00 -7.297950325e+00 3.48 -4.233617093e+00 -6.573578553e+00 -7.201334246e+00 3.50 -4.084464919e+00 -6.435712912e+00 -7.100273883e+00 3.52 -3.936894986e+00 -6.295499945e+00 -6.995063399e+00 3.54 -3.790995156e+00 -6.153647656e+00 -6.886019769e+00 3.56 -3.646881580e+00 -6.010838386e+00 -6.773477300e+00 3.58 -3.504699929e+00 -5.867712289e+00 -6.657782342e+00 3.60 -3.364624941e+00 -5.724853294e+00 -6.539288381e+00 3.62 -3.226858492e+00 -5.582777991e+00 -6.418351691e+00 3.64 -3.091626451e+00 -5.441927773e+00 -6.295327671e+00 3.66 -2.959174581e+00 -5.302664377e+00 -6.170567954e+00 3.68 -2.829763804e+00 -5.165268876e+00 -6.044418329e+00 3.70 -2.703665110e+00 -5.029943995e+00 -5.917217466e+00 3.72 -2.581154390e+00 -4.896819486e+00 -5.789296406e+00 3.74 -2.462507427e+00 -4.765794220e+00 -5.660975715e+00 3.76 -2.347995247e+00 -4.635679043e+00 -5.531738326e+00 3.78 -2.237879981e+00 -4.506247287e+00 -5.401174735e+00 3.80 -2.132411351e+00 -4.377498200e+00 -5.269492346e+00 3.82 -2.031823817e+00 -4.249419198e+00 -5.136893304e+00 3.84 -1.936334427e+00 -4.121994109e+00 -5.003575387e+00 3.86 -1.845943963e+00 -3.995210891e+00 -4.869732950e+00 3.88 -1.758246725e+00 -3.869068530e+00 -4.735557919e+00 3.90 -1.672547389e+00 -3.743582886e+00 -4.601240814e+00 3.92 -1.588938975e+00 -3.618791316e+00 -4.466971777e+00 3.94 -1.507523488e+00 -3.494755977e+00 -4.332941596e+00 3.96 -1.428409822e+00 -3.371565773e+00 -4.199342717e+00 3.98 -1.351711413e+00 -3.249336967e+00 -4.066370209e+00 4.00 -1.277543801e+00 -3.128212547e+00 -3.934222693e+00 4.02 -1.206022243e+00 -3.008360485e+00 -3.803103187e+00 4.04 -1.137259493e+00 -2.889971028e+00 -3.673219860e+00 4.06 -1.071363864e+00 -2.773253247e+00 -3.544786660e+00 4.08 -1.008437644e+00 -2.658431027e+00 -3.418023769e+00 4.10 -9.485759187e-01 -2.545738718e+00 -3.293157870e+00 4.12 -8.918658119e-01 -2.435416644e+00 -3.170422159e+00 4.14 -8.383861512e-01 -2.327706659e+00 -3.050056062e+00 4.16 -7.882075101e-01 -2.222847921e+00 -2.932304625e+00 4.18 -7.413925784e-01 -2.121072998e+00 -2.817417518e+00 4.20 -6.979967846e-01 -2.022604435e+00 -2.705647617e+00 4.22 -6.580690831e-01 -1.927651839e+00 -2.597249155e+00 4.24 -6.216528133e-01 -1.836409522e+00 -2.492475406e+00 4.26 -5.887865334e-01 -1.749054718e+00 -2.391575917e+00 4.28 -5.595047384e-01 -1.665746342e+00 -2.294793307e+00 4.30 -5.338383797e-01 -1.586624271e+00 -2.202359685e+00 4.32 -5.117816173e-01 -1.511465954e+00 -2.114046073e+00 4.34 -4.913745031e-01 -1.438912163e+00 -2.028113362e+00 4.36 -4.714593353e-01 -1.368859343e+00 -1.944404484e+00 4.38 -4.520315252e-01 -1.301354844e+00 -1.862945698e+00 4.40 -4.330851480e-01 -1.236435926e+00 -1.783740621e+00 4.42 -4.146130676e-01 -1.174129986e+00 -1.706772145e+00 4.44 -3.966070881e-01 -1.114454981e+00 -1.632004762e+00 4.46 -3.790581286e-01 -1.057420022e+00 -1.559387207e+00 4.48 -3.619564162e-01 -1.003026110e+00 -1.488855353e+00 4.50 -3.452916930e-01 -9.512669874e-01 -1.420335250e+00 4.52 -3.290534319e-01 -9.021300552e-01 -1.353746230e+00 4.54 -3.132310562e-01 -8.555973415e-01 -1.289003976e+00 4.56 -2.978141569e-01 -8.116464678e-01 -1.226023487e+00 4.58 -2.827927036e-01 -7.702496396e-01 -1.164721847e+00 4.60 -2.681572439e-01 -7.305713038e-01 -1.105020734e+00 4.62 -2.538990862e-01 -6.919151201e-01 -1.046848616e+00 4.64 -2.400104634e-01 -6.542471154e-01 -9.901425824e-01 4.66 -2.264846731e-01 -6.175384907e-01 -9.348497920e-01 4.68 -2.133161930e-01 -5.817661973e-01 -8.809285031e-01 4.70 -2.005007685e-01 -5.469133090e-01 -8.283487004e-01 4.72 -1.880354729e-01 -5.129691957e-01 -7.770923180e-01 4.74 -1.759187389e-01 -4.799295057e-01 -7.271530859e-01 4.76 -1.641503624e-01 -4.477959717e-01 -6.785360308e-01 4.78 -1.527314803e-01 -4.165760611e-01 -6.312566755e-01 4.80 -1.416645227e-01 -3.862824905e-01 -5.853399842e-01 4.82 -1.309531433e-01 -3.569326320e-01 -5.408191093e-01 4.84 -1.206021303e-01 -3.285478380e-01 -4.977339960e-01 4.86 -1.106173000e-01 -3.011527109e-01 -4.561299016e-01 4.88 -1.010053778e-01 -2.747743465e-01 -4.160558860e-01 4.90 -9.177386892e-02 -2.494415760e-01 -3.775633253e-01 4.92 -8.293092262e-02 -2.251842312e-01 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