# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = SeTe # 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 2.505208593e+04 2.505208564e+04 nan nan 0.76 nan nan nan nan 2.131188359e+04 2.131188344e+04 nan nan 0.78 nan nan nan nan 1.818705492e+04 1.818705472e+04 nan nan 0.80 nan nan nan nan 1.557915605e+04 1.557915581e+04 nan nan 0.82 nan nan nan nan 1.340267992e+04 1.340267982e+04 nan nan 0.84 nan nan nan nan 1.158097621e+04 1.158097613e+04 nan nan 0.86 2.389969785e+04 2.389969802e+04 nan nan 1.004621210e+04 1.004621198e+04 nan nan 0.88 2.084242991e+04 2.084243001e+04 nan nan 8.744036617e+03 8.744036532e+03 nan nan 0.90 1.822302243e+04 1.822302258e+04 nan nan 7.633524587e+03 7.633524512e+03 nan nan 0.92 1.595869497e+04 1.595869510e+04 nan nan 6.680064719e+03 6.680064653e+03 nan nan 0.94 1.398722435e+04 1.398722441e+04 2.368046929e+04 2.368046889e+04 5.856040986e+03 5.856040927e+03 2.620416114e+04 2.620416068e+04 0.96 1.227081225e+04 1.227081236e+04 2.080459586e+04 2.080459551e+04 5.142613940e+03 5.142613889e+03 2.310403354e+04 2.310403314e+04 0.98 1.078293149e+04 1.078293155e+04 1.831737175e+04 1.831737143e+04 4.524504766e+03 4.524504720e+03 2.043056270e+04 2.043056240e+04 1.00 9.498380738e+03 9.498380813e+03 1.616538067e+04 1.616538039e+04 3.987131083e+03 3.987131043e+03 1.811235968e+04 1.811235941e+04 1.02 8.390844911e+03 8.390844980e+03 1.430226042e+04 1.430226016e+04 3.518885881e+03 3.518885857e+03 1.608620182e+04 1.608620150e+04 1.04 7.434108292e+03 7.434108357e+03 1.269156585e+04 1.269156561e+04 3.111838456e+03 3.111838435e+03 1.430499729e+04 1.430499706e+04 1.06 6.604737266e+03 6.604737325e+03 1.130077686e+04 1.130077664e+04 2.758863940e+03 2.758863921e+03 1.273682193e+04 1.273682172e+04 1.08 5.883946377e+03 5.883946425e+03 1.009692434e+04 1.009692414e+04 2.452026632e+03 2.452026615e+03 1.135664746e+04 1.135664727e+04 1.10 5.257055105e+03 5.257055156e+03 9.047135215e+03 9.047135034e+03 2.183370868e+03 2.183370853e+03 1.014182523e+04 1.014182506e+04 1.12 4.710720427e+03 4.710720468e+03 8.122661068e+03 8.122660903e+03 1.946351098e+03 1.946351085e+03 9.071717747e+03 9.071717549e+03 1.14 4.231967009e+03 4.231967053e+03 7.303266737e+03 7.303266585e+03 1.736620440e+03 1.736620428e+03 8.128079596e+03 8.128079452e+03 1.16 3.809822942e+03 3.809822983e+03 6.575835053e+03 6.575834907e+03 1.551231620e+03 1.551231598e+03 7.295220667e+03 7.295220469e+03 1.18 3.436677277e+03 3.436677310e+03 5.929807950e+03 5.929807876e+03 1.387490450e+03 1.387490431e+03 6.559512514e+03 6.559512393e+03 1.20 3.106906959e+03 3.106906990e+03 5.355331331e+03 5.355331263e+03 1.242803719e+03 1.242803714e+03 5.908134786e+03 5.908134620e+03 1.22 2.814754000e+03 2.814754029e+03 4.842769389e+03 4.842769277e+03 1.114784629e+03 1.114784624e+03 5.329210141e+03 5.329210039e+03 1.24 2.553951038e+03 2.553951064e+03 4.382726660e+03 4.382726602e+03 1.001209774e+03 1.001209767e+03 4.812868298e+03 4.812868155e+03 1.26 2.318538602e+03 2.318538627e+03 3.966945525e+03 3.966945392e+03 9.000635284e+02 9.000635247e+02 4.351683599e+03 4.351683508e+03 1.28 2.103969465e+03 2.103969488e+03 3.589512135e+03 3.589512085e+03 8.097321325e+02 8.097321292e+02 3.939943916e+03 3.939943893e+03 1.30 1.907572564e+03 1.907572586e+03 3.247047877e+03 3.247047831e+03 7.290790642e+02 7.290790605e+02 3.572836164e+03 3.572836107e+03 1.32 1.727803012e+03 1.727803032e+03 2.937509340e+03 2.937509267e+03 6.572576153e+02 6.572576119e+02 3.245952630e+03 3.245952560e+03 1.34 1.563337984e+03 1.563338000e+03 2.659056314e+03 2.659056274e+03 5.935005908e+02 5.935005878e+02 2.954914773e+03 2.954914692e+03 1.36 1.412915691e+03 1.412915705e+03 2.409762064e+03 2.409762002e+03 5.370636425e+02 5.370636397e+02 2.695303452e+03 2.695303420e+03 1.38 1.275456451e+03 1.275456465e+03 2.187528965e+03 2.187528907e+03 4.871943090e+02 4.871943064e+02 2.462811507e+03 2.462811440e+03 1.40 1.150127080e+03 1.150127093e+03 1.990044782e+03 1.990044750e+03 4.431195719e+02 4.431195695e+02 2.253538036e+03 2.253538019e+03 1.42 1.036278719e+03 1.036278731e+03 1.814829323e+03 1.814829254e+03 4.040753437e+02 4.040753415e+02 2.064235704e+03 2.064235654e+03 1.44 9.333391780e+02 9.333391891e+02 1.659300064e+03 1.659300034e+03 3.693381793e+02 3.693381767e+02 1.892274942e+03 1.892274898e+03 1.46 8.407501982e+02 8.407502103e+02 1.520800867e+03 1.520800872e+03 3.382263257e+02 3.382263253e+02 1.735502937e+03 1.735502906e+03 1.48 7.579262272e+02 7.579262385e+02 1.396636572e+03 1.396636545e+03 3.100852345e+02 3.100852362e+02 1.592270480e+03 1.592270448e+03 1.50 6.842353551e+02 6.842353641e+02 1.284237301e+03 1.284237276e+03 2.843137055e+02 2.843137021e+02 1.461394284e+03 1.461394247e+03 1.52 6.190113747e+02 6.190113831e+02 1.181453245e+03 1.181453221e+03 2.604374938e+02 2.604374920e+02 1.341947145e+03 1.341947117e+03 1.54 5.615719899e+02 5.615719978e+02 1.086774322e+03 1.086774325e+03 2.381635852e+02 2.381635842e+02 1.233072710e+03 1.233072691e+03 1.56 5.112228461e+02 5.112228535e+02 9.992748245e+02 9.992748041e+02 2.173564536e+02 2.173564556e+02 1.133886031e+03 1.133886008e+03 1.58 4.672426876e+02 4.672426945e+02 9.183596792e+02 9.183596706e+02 1.979583963e+02 1.979583953e+02 1.043458217e+03 1.043458194e+03 1.60 4.288679611e+02 4.288679677e+02 8.435633633e+02 8.435633281e+02 1.799291756e+02 1.799291746e+02 9.608629628e+02 9.608629372e+02 1.62 3.953008103e+02 3.953008165e+02 7.744543822e+02 7.744543747e+02 1.632256106e+02 1.632256097e+02 8.852385849e+02 8.852385611e+02 1.64 3.657390316e+02 3.657390375e+02 7.106109092e+02 7.106108940e+02 1.477990080e+02 1.477990072e+02 8.158336648e+02 8.158336427e+02 1.66 3.394157498e+02 3.394157535e+02 6.516413760e+02 6.516413774e+02 1.335956995e+02 1.335956988e+02 7.520153697e+02 7.520153530e+02 1.68 3.156415899e+02 3.156415978e+02 5.972151447e+02 5.972151316e+02 1.205582554e+02 1.205582548e+02 6.932437344e+02 6.932437153e+02 1.70 2.938461412e+02 2.938461486e+02 5.470775948e+02 5.470775891e+02 1.086272702e+02 1.086272696e+02 6.390357161e+02 6.390357016e+02 1.72 2.736118118e+02 2.736118180e+02 5.010370310e+02 5.010370198e+02 9.774339860e+01 9.774339807e+01 5.889454351e+02 5.889454212e+02 1.74 2.546736659e+02 2.546736725e+02 4.589309707e+02 4.589309595e+02 8.784894407e+01 8.784894385e+01 5.425777221e+02 5.425777173e+02 1.76 2.368727808e+02 2.368727835e+02 4.205982921e+02 4.205982817e+02 7.888805443e+01 7.888805483e+01 4.996151096e+02 4.996151000e+02 1.78 2.201098298e+02 2.201098317e+02 3.858667556e+02 3.858667502e+02 7.080498926e+01 7.080498931e+01 4.598249660e+02 4.598249571e+02 1.80 2.043267832e+02 2.043267892e+02 3.545455098e+02 3.545455048e+02 6.354134724e+01 6.354134757e+01 4.230352333e+02 4.230352251e+02 1.82 1.894917331e+02 1.894917376e+02 3.264197751e+02 3.264197668e+02 5.703438023e+01 5.703437966e+01 3.890968691e+02 3.890968634e+02 1.84 1.755811224e+02 1.755811250e+02 3.012497196e+02 3.012497117e+02 5.121733477e+01 5.121733504e+01 3.578634037e+02 3.578633931e+02 1.86 1.625700275e+02 1.625700299e+02 2.787721627e+02 2.787721585e+02 4.602082498e+01 4.602082524e+01 3.291899783e+02 3.291899716e+02 1.88 1.504301234e+02 1.504301257e+02 2.587035523e+02 2.587035484e+02 4.137432988e+01 4.137432970e+01 3.029363266e+02 3.029363204e+02 1.90 1.391296060e+02 1.391296082e+02 2.407441541e+02 2.407441476e+02 3.720753374e+01 3.720753357e+01 2.789668941e+02 2.789668869e+02 1.92 1.286334112e+02 1.286334133e+02 2.245846046e+02 2.245845985e+02 3.345162194e+01 3.345162179e+01 2.571477545e+02 2.571477504e+02 1.94 1.189036812e+02 1.189036831e+02 2.099175700e+02 2.099175667e+02 3.004136419e+01 3.004136406e+01 2.373428270e+02 2.373428231e+02 1.96 1.099004575e+02 1.099004593e+02 1.964571680e+02 1.964571648e+02 2.691890087e+01 2.691890075e+01 2.194120921e+02 2.194120858e+02 1.98 1.015824864e+02 1.015824881e+02 1.839637785e+02 1.839637755e+02 2.403847017e+01 2.403847006e+01 2.032113544e+02 2.032113518e+02 2.00 9.390790126e+01 9.390790249e+01 1.722642101e+02 1.722642052e+02 2.136941251e+01 2.136941241e+01 1.885920876e+02 1.885920842e+02 2.02 8.683444632e+01 8.683444746e+01 1.612541254e+02 1.612541223e+02 1.889490757e+01 1.889490752e+01 1.754014594e+02 1.754014571e+02 2.04 8.031898092e+01 8.031898199e+01 1.508780021e+02 1.508779992e+02 1.660646438e+01 1.660646434e+01 1.634829948e+02 1.634829918e+02 2.06 7.431639653e+01 7.431639778e+01 1.411008147e+02 1.411008119e+02 1.449805234e+01 1.449805230e+01 1.526779503e+02 1.526779482e+02 2.08 6.877872239e+01 6.877872356e+01 1.318915537e+02 1.318915511e+02 1.256356093e+01 1.256356090e+01 1.428284649e+02 1.428284623e+02 2.10 6.365540532e+01 6.365540618e+01 1.232195997e+02 1.232195973e+02 1.079652518e+01 1.079652515e+01 1.337838950e+02 1.337838925e+02 2.12 5.889505054e+01 5.889505135e+01 1.150553062e+02 1.150553039e+02 9.190139226e+00 9.190139203e+00 1.254099619e+02 1.254099594e+02 2.14 5.444818446e+01 5.444818520e+01 1.073712882e+02 1.073712860e+02 7.737250863e+00 7.737250845e+00 1.175978982e+02 1.175978953e+02 2.16 5.027054560e+01 5.027054628e+01 1.001435263e+02 1.001435242e+02 6.430363015e+00 6.430363038e+00 1.102697280e+02 1.102697253e+02 2.18 4.632625481e+01 4.632625544e+01 9.335179620e+01 9.335179427e+01 5.261644305e+00 5.261644300e+00 1.033761882e+02 1.033761856e+02 2.20 4.258984018e+01 4.258984077e+01 8.697907985e+01 8.697907804e+01 4.222948755e+00 4.222948768e+00 9.688715348e+01 9.688715191e+01 2.22 3.904605972e+01 3.904606025e+01 8.101005123e+01 8.101004952e+01 3.305845724e+00 3.305845734e+00 9.078034461e+01 9.078034268e+01 2.24 3.568725890e+01 3.568725938e+01 7.542935994e+01 7.542935832e+01 2.501660052e+00 2.501660042e+00 8.503489573e+01 8.503489428e+01 2.26 3.250954215e+01 3.250954259e+01 7.022056501e+01 7.022056348e+01 1.801523914e+00 1.801523918e+00 7.962974723e+01 7.962974585e+01 2.28 2.950992781e+01 2.950992821e+01 6.536584711e+01 6.536584566e+01 1.196441942e+00 1.196441941e+00 7.454379096e+01 7.454378966e+01 2.30 2.668535109e+01 2.668535144e+01 6.084605646e+01 6.084605571e+01 6.773716732e-01 6.773716707e-01 6.975641743e+01 6.975641620e+01 2.32 2.403254740e+01 2.403254772e+01 5.664086602e+01 5.664086457e+01 2.353224592e-01 2.353224586e-01 6.524809991e+01 6.524809875e+01 2.34 2.154803286e+01 2.154803307e+01 5.272901790e+01 5.272901723e+01 -1.385246888e-01 -1.385246887e-01 6.100087105e+01 6.100086995e+01 2.36 1.922808079e+01 1.922808104e+01 4.908869332e+01 4.908869339e+01 -4.526753020e-01 -4.526753030e-01 5.699854310e+01 5.699854205e+01 2.38 1.706870137e+01 1.706870159e+01 4.569799323e+01 4.569799140e+01 -7.151611825e-01 -7.151611798e-01 5.322655728e+01 5.322655629e+01 2.40 1.506562373e+01 1.506562392e+01 4.253551137e+01 4.253551080e+01 -9.333733883e-01 -9.333733870e-01 4.967149000e+01 4.967148907e+01 2.42 1.321428216e+01 1.321428228e+01 3.958095938e+01 3.958095884e+01 -1.113912314e+00 -1.113912314e+00 4.632045884e+01 4.632045796e+01 2.44 1.150980607e+01 1.150980618e+01 3.681571125e+01 3.681571074e+01 -1.262491587e+00 -1.262491586e+00 4.316078390e+01 4.316078307e+01 2.46 9.947014679e+00 9.947014797e+00 3.422315937e+01 3.422315889e+01 -1.383938452e+00 -1.383938452e+00 4.018007220e+01 4.018007246e+01 2.48 8.520416360e+00 8.520416433e+00 3.178873718e+01 3.178873624e+01 -1.482318616e+00 -1.482318616e+00 3.736656639e+01 3.736656611e+01 2.50 7.224213349e+00 7.224213409e+00 2.949956944e+01 2.949956901e+01 -1.561165882e+00 -1.561165882e+00 3.470951368e+01 3.470951342e+01 2.52 6.052312489e+00 6.052312537e+00 2.734389032e+01 2.734388992e+01 -1.623724850e+00 -1.623724849e+00 3.219945074e+01 3.219945026e+01 2.54 4.998342074e+00 4.998342111e+00 2.531053241e+01 2.531053126e+01 -1.673072258e+00 -1.673072258e+00 2.982830651e+01 2.982830671e+01 2.56 4.055675591e+00 4.055675620e+00 2.338878606e+01 2.338878570e+01 -1.712048060e+00 -1.712048060e+00 2.758926882e+01 2.758926895e+01 2.58 3.217462801e+00 3.217462822e+00 2.156864531e+01 2.156864498e+01 -1.743081475e+00 -1.743081475e+00 2.547641747e+01 2.547641667e+01 2.60 2.476668765e+00 2.476668775e+00 1.984119537e+01 1.984119498e+01 -1.768055596e+00 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