# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Br3F # 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 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 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 8.791675930e+02 nan nan 1.14 8.245316151e+02 nan nan 1.16 7.738046360e+02 nan nan 1.18 7.266629631e+02 nan nan 1.20 6.828089445e+02 nan nan 1.22 6.419764542e+02 nan nan 1.24 6.039189069e+02 8.332640950e+02 nan 1.26 5.684172155e+02 7.860281544e+02 nan 1.28 5.352674878e+02 7.418723234e+02 8.235930679e+02 1.30 5.042830225e+02 7.005575624e+02 7.782941293e+02 1.32 4.753027789e+02 6.618670356e+02 7.358592954e+02 1.34 4.481767205e+02 6.256082524e+02 6.960743040e+02 1.36 4.227684756e+02 5.915993821e+02 6.587434934e+02 1.38 3.989535744e+02 5.596728323e+02 6.236895533e+02 1.40 3.766189965e+02 5.296814525e+02 5.907483250e+02 1.42 3.556589287e+02 5.014881876e+02 5.597699457e+02 1.44 3.359791894e+02 4.749714120e+02 5.306181856e+02 1.46 3.174924222e+02 4.500128012e+02 5.031687307e+02 1.48 3.001138375e+02 4.265109006e+02 4.773053830e+02 1.50 2.837656665e+02 4.043716779e+02 4.529214786e+02 1.52 2.683802003e+02 3.835050191e+02 4.299208633e+02 1.54 2.538922824e+02 3.638276414e+02 4.082147209e+02 1.56 2.402390165e+02 3.452591467e+02 3.877179841e+02 1.58 2.273664786e+02 3.277277775e+02 3.683513521e+02 1.60 2.152250686e+02 3.111681368e+02 3.500441846e+02 1.62 2.037671559e+02 2.955178990e+02 3.327319848e+02 1.64 1.929492939e+02 2.807193102e+02 3.163507524e+02 1.66 1.827300381e+02 2.667165509e+02 3.008449840e+02 1.68 1.730743000e+02 2.534587522e+02 2.861579364e+02 1.70 1.639499512e+02 2.409010602e+02 2.722440376e+02 1.72 1.553258750e+02 2.290014862e+02 2.590575850e+02 1.74 1.471728830e+02 2.177217357e+02 2.465551245e+02 1.76 1.394629652e+02 2.070261010e+02 2.346974650e+02 1.78 1.321720394e+02 1.968812569e+02 2.234472267e+02 1.80 1.252772556e+02 1.872561573e+02 2.127677679e+02 1.82 1.187563412e+02 1.781220694e+02 2.026303727e+02 1.84 1.125877902e+02 1.694531112e+02 1.930050633e+02 1.86 1.067515181e+02 1.612247711e+02 1.838629786e+02 1.88 1.012271095e+02 1.534130343e+02 1.751771668e+02 1.90 9.599698281e+01 1.459945421e+02 1.669224094e+02 1.92 9.104407182e+01 1.389514109e+02 1.590726618e+02 1.94 8.635092959e+01 1.322637733e+02 1.516087398e+02 1.96 8.190359218e+01 1.259123119e+02 1.445093241e+02 1.98 7.768713875e+01 1.198787366e+02 1.377555706e+02 2.00 7.368732807e+01 1.141448157e+02 1.313277225e+02 2.02 6.989173163e+01 1.086944146e+02 1.252096024e+02 2.04 6.628779532e+01 1.035123666e+02 1.193847076e+02 2.06 6.286514331e+01 9.858463839e+01 1.138373957e+02 2.08 5.961369959e+01 9.389693124e+01 1.085525714e+02 2.10 5.652397425e+01 8.943579468e+01 1.035166408e+02 2.12 5.358717451e+01 8.518808804e+01 9.871705341e+01 2.14 5.079490077e+01 8.114225545e+01 9.414141839e+01 2.16 4.814035649e+01 7.728681022e+01 8.977743056e+01 2.18 4.561669036e+01 7.361213483e+01 8.561460784e+01 2.20 4.321749107e+01 7.010871194e+01 8.164323402e+01 2.22 4.093677712e+01 6.676733524e+01 7.785438254e+01 2.24 3.876823458e+01 6.357946308e+01 7.423889680e+01 2.26 3.670715736e+01 6.053717611e+01 7.078822314e+01 2.28 3.474893650e+01 5.763313553e+01 6.749435565e+01 2.30 3.288839072e+01 5.485998126e+01 6.434915339e+01 2.32 3.112101457e+01 5.221181141e+01 6.134600230e+01 2.34 2.944252226e+01 4.968322808e+01 5.847874296e+01 2.36 2.784855571e+01 4.726871472e+01 5.574097584e+01 2.38 2.633493592e+01 4.496315625e+01 5.312665633e+01 2.40 2.489713767e+01 4.276179447e+01 5.063005893e+01 2.42 2.353148869e+01 4.066018580e+01 4.824574747e+01 2.44 2.223464928e+01 3.865350830e+01 4.596787341e+01 2.46 2.100330907e+01 3.673837233e+01 4.379143027e+01 2.48 1.983428468e+01 3.491145554e+01 4.171290713e+01 2.50 1.872434292e+01 3.316887589e+01 3.972779796e+01 2.52 1.767001730e+01 3.150707737e+01 3.783173921e+01 2.54 1.666884206e+01 2.992328486e+01 3.602060247e+01 2.56 1.571841076e+01 2.841418562e+01 3.429048279e+01 2.58 1.481619302e+01 2.697615760e+01 3.263768789e+01 2.60 1.395983399e+01 2.560694495e+01 3.105839992e+01 2.62 1.314713829e+01 2.430348113e+01 2.954882609e+01 2.64 1.237605361e+01 2.306296636e+01 2.810706540e+01 2.66 1.164465429e+01 2.188257771e+01 2.673006395e+01 2.68 1.095112535e+01 2.075899623e+01 2.541495223e+01 2.70 1.029374730e+01 1.969035516e+01 2.415902851e+01 2.72 9.670882073e+00 1.867401153e+01 2.295974282e+01 2.74 9.080960434e+00 1.770703902e+01 2.181468167e+01 2.76 8.522470936e+00 1.678721560e+01 2.072155393e+01 2.78 7.993950688e+00 1.591243413e+01 1.967817786e+01 2.80 7.493977967e+00 1.508034757e+01 1.868246951e+01 2.82 7.020831545e+00 1.428870549e+01 1.773218095e+01 2.84 6.573316916e+00 1.353535418e+01 1.682568102e+01 2.86 6.150439291e+00 1.281823708e+01 1.596116147e+01 2.88 5.750866675e+00 1.213539564e+01 1.513679357e+01 2.90 5.373305008e+00 1.148497004e+01 1.435031407e+01 2.92 5.016498839e+00 1.086519980e+01 1.360077243e+01 2.94 4.679052017e+00 1.027442402e+01 1.288651167e+01 2.96 4.359923077e+00 9.711081067e+00 1.220593605e+01 2.98 4.058107538e+00 9.173631250e+00 1.155750790e+01 3.00 3.772508864e+00 8.660672196e+00 1.093974497e+01 3.02 3.502024410e+00 8.171100791e+00 1.035109512e+01 3.04 3.245732309e+00 7.703721575e+00 9.790304191e+00 3.06 3.002725036e+00 7.257428840e+00 9.256078187e+00 3.08 2.772002195e+00 6.831201414e+00 8.746865224e+00 3.10 2.552791661e+00 6.424096902e+00 8.261495577e+00 3.12 2.344522767e+00 6.035245481e+00 7.799127372e+00 3.14 2.146497903e+00 5.663843411e+00 7.358590667e+00 3.16 1.958082574e+00 5.309146385e+00 6.938770016e+00 3.18 1.778702643e+00 4.970462869e+00 6.538602884e+00 3.20 1.607841008e+00 4.647147569e+00 6.157078249e+00 3.22 1.445033777e+00 4.338584830e+00 5.793235361e+00 3.24 1.289866064e+00 4.044046587e+00 5.446162653e+00 3.26 1.141967510e+00 3.763203045e+00 5.114996749e+00 3.28 1.001007636e+00 3.495525927e+00 4.798921529e+00 3.30 8.666911524e-01 3.240508128e+00 4.497167219e+00 3.32 7.387533262e-01 2.997659957e+00 4.209009438e+00 3.34 6.169555055e-01 2.766506015e+00 3.933768166e+00 3.36 5.010808892e-01 2.546582739e+00 3.670806593e+00 3.38 3.909306116e-01 2.336965354e+00 3.419529815e+00 3.40 2.863201969e-01 2.137747677e+00 3.179383350e+00 3.42 1.870764224e-01 1.948531793e+00 2.949851466e+00 3.44 9.296800139e-02 1.768808778e+00 2.730322094e+00 3.46 3.800329779e-03 1.598109059e+00 2.520278811e+00 3.48 -8.048396736e-02 1.436139070e+00 2.319605903e+00 3.50 -1.600224020e-01 1.282478174e+00 2.127903254e+00 3.52 -2.349255233e-01 1.136720605e+00 1.944801978e+00 3.54 -3.053507231e-01 9.984759312e-01 1.769961386e+00 3.56 -3.714528554e-01 8.673695939e-01 1.603065981e+00 3.58 -4.335016393e-01 7.430434417e-01 1.443822503e+00 3.60 -4.916338649e-01 6.248112023e-01 1.291957090e+00 3.62 -5.458429480e-01 5.126456616e-01 1.147212573e+00 3.64 -5.962858582e-01 4.063913891e-01 1.009345962e+00 3.66 -6.431156786e-01 3.057385514e-01 8.781261260e-01 3.68 -6.867187496e-01 2.103963135e-01 7.533317068e-01 3.70 -7.271775453e-01 1.199728089e-01 6.347492727e-01 3.72 -7.643541629e-01 3.437195242e-02 5.220920495e-01 3.74 -7.984053522e-01 -4.664029492e-02 4.148582091e-01 3.76 -8.294796768e-01 -1.232803295e-01 3.133329606e-01 3.78 -8.577178344e-01 -1.957477269e-01 2.173021372e-01 3.80 -8.832529743e-01 -2.642265488e-01 1.265568466e-01 3.82 -9.062110113e-01 -3.288866744e-01 4.089269585e-02 3.84 -9.267109381e-01 -3.898851321e-01 -3.989078111e-02 3.86 -9.448651389e-01 -4.473674092e-01 -1.159905099e-01 3.88 -9.607797041e-01 -5.014687177e-01 -1.876000944e-01 3.90 -9.745547476e-01 -5.523151994e-01 -2.549098895e-01 3.92 -9.862847278e-01 -6.000250556e-01 -3.181069499e-01 3.94 -9.960587738e-01 -6.447095893e-01 -3.773748772e-01 3.96 -1.003961015e+00 -6.864741529e-01 -4.328935879e-01 3.98 -1.010070917e+00 -7.254189960e-01 -4.851850690e-01 4.00 -1.014463621e+00 -7.616400127e-01 -5.340891644e-01 4.02 -1.017210291e+00 -7.952293884e-01 -5.796728330e-01 4.04 -1.018378459e+00 -8.262761502e-01 -6.221140458e-01 4.06 -1.018032376e+00 -8.548666278e-01 -6.615828899e-01 4.08 -1.016233368e+00 -8.810848294e-01 -6.982415750e-01 4.10 -1.013040181e+00 -9.050127428e-01 -7.322444494e-01 4.12 -1.008509335e+00 -9.267305705e-01 -7.637380334e-01 4.14 -1.002695464e+00 -9.463169066e-01 -7.928610732e-01 4.16 -9.956516507e-01 -9.638488652e-01 -8.197446186e-01 4.18 -9.874297528e-01 -9.794021701e-01 -8.445121292e-01 4.20 -9.780807139e-01 -9.930512114e-01 -8.672796090e-01 4.22 -9.676548571e-01 -1.005107782e+00 -8.881557711e-01 4.24 -9.562021603e-01 -1.015427465e+00 -9.072422334e-01 4.26 -9.437725080e-01 -1.023999672e+00 -9.246663131e-01 4.28 -9.304159178e-01 -1.030903937e+00 -9.405018692e-01 4.30 -9.161827384e-01 -1.036216952e+00 -9.548029269e-01 4.32 -9.011238166e-01 -1.040012736e+00 -9.676466441e-01 4.34 -8.852906320e-01 -1.042362791e+00 -9.791042781e-01 4.36 -8.687353964e-01 -1.043336256e+00 -9.892415346e-01 4.38 -8.515111172e-01 -1.043000035e+00 -9.981189264e-01 4.40 -8.336716244e-01 -1.041418928e+00 -1.005792138e+00 4.42 -8.152715605e-01 -1.038655743e+00 -1.012312394e+00 4.44 -7.963663330e-01 -1.034771396e+00 -1.017726822e+00 4.46 -7.770120315e-01 -1.029825000e+00 -1.022078810e+00 4.48 -7.572653107e-01 -1.023873950e+00 -1.025408359e+00 4.50 -7.371832401e-01 -1.016973987e+00 -1.027752419e+00 4.52 -7.168231243e-01 -1.009179260e+00 -1.029145207e+00 4.54 -6.962422966e-01 -1.000542375e+00 -1.029618517e+00 4.56 -6.754978894e-01 -9.911144356e-01 -1.029202004e+00 4.58 -6.546465849e-01 -9.809450782e-01 -1.027923454e+00 4.60 -6.337443511e-01 -9.700824957e-01 -1.025809028e+00 4.62 -6.128461677e-01 -9.585734591e-01 -1.022883495e+00 4.64 -5.920057451e-01 -9.464633311e-01 -1.019170436e+00 4.66 -5.712752437e-01 -9.337960767e-01 -1.014692437e+00 4.68 -5.507049961e-01 -9.206142695e-01 -1.009471261e+00 4.70 -5.303432378e-01 -9.069590955e-01 -1.003527998e+00 4.72 -5.102358512e-01 -8.928703558e-01 -9.968832091e-01 4.74 -4.904261262e-01 -8.783864678e-01 -9.895570495e-01 4.76 -4.709545418e-01 -8.635444664e-01 -9.815693781e-01 4.78 -4.518585724e-01 -8.483800071e-01 -9.729398586e-01 4.80 -4.331725204e-01 -8.329273689e-01 -9.636880475e-01 4.82 -4.149273797e-01 -8.172194608e-01 -9.538334739e-01 4.84 -3.971507298e-01 -8.012878300e-01 -9.433957099e-01 4.86 -3.798666628e-01 -7.851626742e-01 -9.324263445e-01 4.88 -3.630957445e-01 -7.688728562e-01 -9.210128297e-01 4.90 -3.468550080e-01 -7.524459231e-01 -9.090506884e-01 4.92 -3.311579813e-01 -7.359081293e-01 -8.965639976e-01 4.94 -3.160147469e-01 -7.192844635e-01 -8.835766527e-01 4.96 -3.014320311e-01 -7.025986790e-01 -8.701124476e-01 4.98 -2.874133231e-01 -6.858733289e-01 -8.561951477e-01 5.00 -2.739590194e-01 -6.691298040e-01 -8.418485555e-01 5.02 -2.610665924e-01 -6.523883745e-01 -8.270965680e-01 5.04 -2.487307789e-01 -6.356682344e-01 -8.119632262e-01 5.06 -2.369437866e-01 -6.189875487e-01 -7.964727562e-01 5.08 -2.256955140e-01 -6.023635024e-01 -7.806496008e-01 5.10 -2.149737820e-01 -5.858123509e-01 -7.645184430e-01 5.12 -2.047645714e-01 -5.693494719e-01 -7.481042204e-01 5.14 -1.950522655e-01 -5.529894171e-01 -7.314321306e-01 5.16 -1.858198930e-01 -5.367459640e-01 -7.145276277e-01 5.18 -1.770493685e-01 -5.206321667e-01 -6.974164102e-01 5.20 -1.687217281e-01 -5.046604057e-01 -6.801244009e-01 5.22 -1.608173571e-01 -4.888424355e-01 -6.626777177e-01 5.24 -1.533162077e-01 -4.731894299e-01 -6.451026376e-01 5.26 -1.461980047e-01 -4.577120243e-01 -6.274255534e-01 5.28 -1.394424377e-01 -4.424203548e-01 -6.096729226e-01 5.30 -1.330293373e-01 -4.273240938e-01 -5.918712115e-01 5.32 -1.269388363e-01 -4.124324812e-01 -5.740468332e-01 5.34 -1.211515129e-01 -3.977543521e-01 -5.562260801e-01 5.36 -1.156485173e-01 -3.832981591e-01 -5.384350537e-01 5.38 -1.104116804e-01 -3.690719912e-01 -5.206995896e-01 5.40 -1.054236049e-01 -3.550835881e-01 -5.030451809e-01 5.42 -1.006677395e-01 -3.413403493e-01 -4.854968994e-01 5.44 -9.612843687e-02 -3.278493396e-01 -4.680793160e-01 5.46 -9.179099521e-02 -3.146172909e-01 -4.508164206e-01 5.48 -8.764168540e-02 -3.016505993e-01 -4.337315431e-01 5.50 -8.366776415e-02 -2.889553191e-01 -4.168472756e-01 5.52 -7.985747442e-02 -2.765371542e-01 -4.001853969e-01 5.54 -7.620003440e-02 -2.644014456e-01 -3.837667993e-01 5.56 -7.268561624e-02 -2.525531582e-01 -3.676114204e-01 5.58 -6.930531581e-02 -2.410167812e-01 -3.517381773e-01 5.60 -6.605111482e-02 -2.298362971e-01 -3.361649072e-01 5.62 -6.302442053e-02 -2.189433760e-01 -3.209083129e-01 5.64 -6.014465222e-02 -2.083428245e-01 -3.059839133e-01 5.66 -5.734764448e-02 -1.980388297e-01 -2.914060017e-01 5.68 -5.463162705e-02 -1.880349540e-01 -2.771876094e-01 5.70 -5.199509801e-02 -1.783341294e-01 -2.633404772e-01 5.72 -4.943679478e-02 -1.689386540e-01 -2.498750328e-01 5.74 -4.695566398e-02 -1.598501893e-01 -2.368003767e-01 5.76 -4.456531901e-02 -1.510697603e-01 -2.241242746e-01 5.78 -4.239440770e-02 -1.425977566e-01 -2.118531575e-01 5.80 -4.027484033e-02 -1.344339364e-01 -1.999921282e-01 5.82 -3.820887591e-02 -1.265774329e-01 -1.885449762e-01 5.84 -3.619858796e-02 -1.190267630e-01 -1.775141982e-01 5.86 -3.424582656e-02 -1.117798396e-01 -1.669010256e-01 5.88 -3.235221306e-02 -1.048339850e-01 -1.567054590e-01 5.90 -3.051913646e-02 -9.818594924e-02 -1.469263069e-01 5.92 -2.874775141e-02 -9.183192898e-02 -1.375612319e-01 5.94 -2.703897791e-02 -8.576759078e-02 -1.286068002e-01 5.96 -2.539350259e-02 -8.003902431e-02 -1.200585365e-01 5.98 -2.381178167e-02 -7.460732194e-02 -1.119109829e-01 6.00 -2.229404542e-02 -6.943850739e-02 -1.041577611e-01