# 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 = BrCs3 # 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 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 3.474092207e+05 nan nan 1.30 2.857617118e+05 nan nan 1.32 2.357481133e+05 nan nan 1.34 1.950458099e+05 nan nan 1.36 1.618203933e+05 nan nan 1.38 1.346182371e+05 nan nan 1.40 1.122834537e+05 3.421734339e+05 nan 1.42 9.389387667e+04 nan nan 1.44 7.871159009e+04 nan nan 1.46 6.614422690e+04 2.016581756e+05 nan 1.48 5.571474609e+04 1.698808257e+05 2.273511661e+05 1.50 4.703770154e+04 1.434376338e+05 1.919691554e+05 1.52 3.980122410e+04 1.213802543e+05 1.624542504e+05 1.54 3.375174200e+04 1.029376090e+05 1.377752806e+05 1.56 2.868290589e+04 8.748194771e+04 1.170924961e+05 1.58 2.442614978e+04 7.450016184e+04 9.971983487e+04 1.60 2.084348361e+04 6.357248849e+04 8.509573509e+04 1.62 1.782159185e+04 5.435441912e+04 7.275868617e+04 1.64 1.526745106e+04 4.656209441e+04 6.232969245e+04 1.66 1.310417381e+04 3.996169716e+04 5.349566433e+04 1.68 1.126831892e+04 3.435985593e+04 4.599790029e+04 1.70 9.707231301e+03 2.959615483e+04 3.962183718e+04 1.72 8.377249805e+03 2.553747940e+04 3.418929532e+04 1.74 7.242044361e+03 2.207319320e+04 2.955222639e+04 1.76 6.271238659e+03 1.911087227e+04 2.558686427e+04 1.78 5.439584208e+03 1.657323181e+04 2.218993629e+04 1.80 4.725871795e+03 1.439563602e+04 1.927494546e+04 1.82 4.112261343e+03 1.252384176e+04 1.676921880e+04 1.84 3.583865781e+03 1.091218992e+04 1.461172190e+04 1.86 3.128089656e+03 9.522168403e+03 1.275104635e+04 1.88 2.734288042e+03 8.321437151e+03 1.114372718e+04 1.90 2.393503125e+03 7.282623051e+03 9.753073972e+03 1.92 2.098134777e+03 6.382504645e+03 8.548084081e+03 1.94 1.841718863e+03 5.601374046e+03 7.502388972e+03 1.96 1.618763937e+03 4.922460397e+03 6.593510694e+03 1.98 1.424645521e+03 4.331558736e+03 5.802447947e+03 2.00 1.255386284e+03 3.816532261e+03 5.112964639e+03 2.02 1.107589201e+03 3.367006120e+03 4.511171906e+03 2.04 9.783449195e+02 2.974101938e+03 3.985170592e+03 2.06 8.651759053e+02 2.630196997e+03 3.524800461e+03 2.08 7.659486560e+02 2.328787466e+03 3.121346583e+03 2.10 6.788282513e+02 2.064297568e+03 2.767308430e+03 2.12 6.022339534e+02 1.831905647e+03 2.456233964e+03 2.14 5.348111258e+02 1.627460180e+03 2.182539181e+03 2.16 4.753904483e+02 1.447374921e+03 1.941455835e+03 2.18 4.229581739e+02 1.288552764e+03 1.728840919e+03 2.20 3.766371441e+02 1.148305457e+03 1.541107812e+03 2.22 3.356653027e+02 1.024308968e+03 1.375149646e+03 2.24 2.993773895e+02 9.145699740e+02 1.228257624e+03 2.26 2.672110297e+02 8.173389310e+02 1.098094775e+03 2.28 2.386666086e+02 7.310943052e+02 9.826381940e+02 2.30 2.133094017e+02 6.545114342e+02 8.801139317e+02 2.32 1.907601179e+02 5.864354029e+02 7.889753648e+02 2.34 1.706880467e+02 5.258567062e+02 7.078719177e+02 2.36 1.527984824e+02 4.718881404e+02 6.356193937e+02 2.38 1.368446135e+02 4.237581906e+02 5.711786813e+02 2.40 1.226047262e+02 3.808036720e+02 5.136603070e+02 2.42 1.098837138e+02 3.424305356e+02 4.622705920e+02 2.44 9.851004403e+01 3.081175741e+02 4.163122015e+02 2.46 8.833301009e+01 2.774075277e+02 3.751728881e+02 2.48 7.921995795e+01 2.498975141e+02 3.383140149e+02 2.50 7.105171221e+01 2.252321982e+02 3.052595543e+02 2.52 6.372529827e+01 2.030989356e+02 2.755867044e+02 2.54 5.715156552e+01 1.832211636e+02 2.489264225e+02 2.56 5.124955626e+01 1.653513983e+02 2.249574926e+02 2.58 4.594749084e+01 1.492753788e+02 2.033905660e+02 2.60 4.118175617e+01 1.348025398e+02 1.839696235e+02 2.62 3.689523813e+01 1.217646464e+02 1.664676864e+02 2.64 3.303830813e+01 1.100109489e+02 1.506833576e+02 2.66 2.956658895e+01 9.940756411e+01 1.364368857e+02 2.68 2.643905209e+01 8.983547730e+01 1.235691447e+02 2.70 2.362026524e+01 8.118886936e+01 1.119387960e+02 2.72 2.108028462e+01 7.337324756e+01 1.014139942e+02 2.74 1.879056301e+01 6.630402806e+01 9.189077152e+01 2.76 1.672621436e+01 5.990748157e+01 8.326864208e+01 2.78 1.486448392e+01 5.411614780e+01 7.545759789e+01 2.80 1.318509631e+01 4.886967590e+01 6.837704475e+01 2.82 1.166991159e+01 4.411316539e+01 6.195515330e+01 2.84 1.030276952e+01 3.980001573e+01 5.612782996e+01 2.86 9.069133196e+00 3.588580415e+01 5.083736346e+01 2.88 7.955968953e+00 3.233354851e+01 4.603200615e+01 2.90 6.951533998e+00 2.911000710e+01 4.166532213e+01 2.92 6.043827236e+00 2.618397802e+01 3.769543561e+01 2.94 5.225265142e+00 2.352740546e+01 3.408410132e+01 2.96 4.487332818e+00 2.111507382e+01 3.079737147e+01 2.98 3.822372030e+00 1.892418338e+01 2.780600094e+01 3.00 3.223489900e+00 1.693420034e+01 2.508255203e+01 3.02 2.684477483e+00 1.512667639e+01 2.260229022e+01 3.04 2.199737149e+00 1.348492764e+01 2.034290401e+01 3.06 1.764217859e+00 1.199380332e+01 1.828425525e+01 3.08 1.373192851e+00 1.063962702e+01 1.640815649e+01 3.10 1.022718468e+00 9.410020899e+00 1.469817208e+01 3.12 7.090809424e-01 8.293755181e+00 1.313945480e+01 3.14 4.288400912e-01 7.280581297e+00 1.171840658e+01 3.16 1.789917899e-01 6.361394207e+00 1.042274020e+01 3.18 -4.325279663e-02 5.527812667e+00 9.241813967e+00 3.20 -2.404670062e-01 4.772221363e+00 8.165583120e+00 3.22 -4.151594323e-01 4.087699594e+00 7.184924635e+00 3.24 -5.691360220e-01 3.467954784e+00 6.291591216e+00 3.26 -7.043056514e-01 2.906124826e+00 5.476821147e+00 3.28 -8.224175707e-01 2.397965598e+00 4.735169758e+00 3.30 -9.250610954e-01 1.939160756e+00 4.060531458e+00 3.32 -1.013683359e+00 1.525353396e+00 3.447230547e+00 3.34 -1.089631092e+00 1.152567601e+00 2.890092710e+00 3.36 -1.154180523e+00 8.171872373e-01 2.384396536e+00 3.38 -1.208285237e+00 5.159489309e-01 1.925830083e+00 3.40 -1.252953373e+00 2.458102302e-01 1.510451975e+00 3.42 -1.289097759e+00 4.030615982e-03 1.134674940e+00 3.44 -1.317579732e+00 -2.118896302e-01 7.951329046e-01 3.46 -1.339185481e+00 -4.042323697e-01 4.887758536e-01 3.48 -1.354609968e+00 -5.750813859e-01 2.129297185e-01 3.50 -1.364393685e+00 -7.263402638e-01 -3.495557642e-02 3.52 -1.369111952e+00 -8.597717725e-01 -2.572202881e-01 3.54 -1.369286874e+00 -9.769537405e-01 -4.560131904e-01 3.56 -1.365392211e+00 -1.079322270e+00 -6.333080929e-01 3.58 -1.357857847e+00 -1.168208063e+00 -7.909187445e-01 3.60 -1.347073910e+00 -1.244828225e+00 -9.305308824e-01 3.62 -1.333544408e+00 -1.310296084e+00 -1.053914805e+00 3.64 -1.317613289e+00 -1.365630104e+00 -1.162178685e+00 3.66 -1.299346721e+00 -1.411761969e+00 -1.256603803e+00 3.68 -1.279017425e+00 -1.449614477e+00 -1.338579680e+00 3.70 -1.256873642e+00 -1.479901734e+00 -1.409625788e+00 3.72 -1.233141608e+00 -1.503316618e+00 -1.470041323e+00 3.74 -1.208027818e+00 -1.520513405e+00 -1.520773682e+00 3.76 -1.181721058e+00 -1.532090229e+00 -1.562692970e+00 3.78 -1.154394248e+00 -1.538779684e+00 -1.596598253e+00 3.80 -1.126206086e+00 -1.540946825e+00 -1.623223295e+00 3.82 -1.097301074e+00 -1.538954858e+00 -1.643235839e+00 3.84 -1.067815167e+00 -1.533310605e+00 -1.657260458e+00 3.86 -1.037872846e+00 -1.524305503e+00 -1.665866084e+00 3.88 -1.007589030e+00 -1.512497522e+00 -1.669573828e+00 3.90 -9.770703986e-01 -1.498021778e+00 -1.668832994e+00 3.92 -9.464261772e-01 -1.481117280e+00 -1.664115806e+00 3.94 -9.157360574e-01 -1.462060258e+00 -1.655825112e+00 3.96 -8.850857800e-01 -1.441102909e+00 -1.644329828e+00 3.98 -8.546127892e-01 -1.418473326e+00 -1.629968404e+00 4.00 -8.243359784e-01 -1.394381303e+00 -1.613051283e+00 4.02 -7.943076157e-01 -1.369023049e+00 -1.593863162e+00 4.04 -7.645943157e-01 -1.342574428e+00 -1.572665058e+00 4.06 -7.352574939e-01 -1.315196366e+00 -1.549721702e+00 4.08 -7.063513727e-01 -1.287036184e+00 -1.525252647e+00 4.10 -6.779293335e-01 -1.258228797e+00 -1.499423976e+00 4.12 -6.500393034e-01 -1.228897795e+00 -1.472420526e+00 4.14 -6.227237234e-01 -1.199156408e+00 -1.444411319e+00 4.16 -5.960206372e-01 -1.169108380e+00 -1.415550793e+00 4.18 -5.699637863e-01 -1.138848745e+00 -1.385979933e+00 4.20 -5.445826981e-01 -1.108464525e+00 -1.355827307e+00 4.22 -5.199027722e-01 -1.078114920e+00 -1.325210024e+00 4.24 -4.959453692e-01 -1.047800667e+00 -1.294234614e+00 4.26 -4.727708478e-01 -1.017561213e+00 -1.262997841e+00 4.28 -4.503538050e-01 -9.874606069e-01 -1.231587457e+00 4.30 -4.286922253e-01 -9.575569207e-01 -1.200082910e+00 4.32 -4.077933364e-01 -9.279026789e-01 -1.168555987e+00 4.34 -3.876608220e-01 -8.985452511e-01 -1.137071433e+00 4.36 -3.682949920e-01 -8.695272105e-01 -1.105748882e+00 4.38 -3.496929675e-01 -8.408866635e-01 -1.074618240e+00 4.40 -3.318488792e-01 -8.126575521e-01 -1.043670795e+00 4.42 -3.147540792e-01 -7.848699337e-01 -1.012963813e+00 4.44 -2.983973642e-01 -7.575502414e-01 -9.825482149e-01 4.46 -2.827652067e-01 -7.307215267e-01 -9.524259069e-01 4.48 -2.678420046e-01 -7.044036872e-01 -9.226293080e-01 4.50 -2.536060450e-01 -6.786136824e-01 -8.931870773e-01 4.52 -2.400429473e-01 -6.533657376e-01 -8.641244980e-01 4.54 -2.271324230e-01 -6.286715392e-01 -8.354638330e-01 4.56 -2.148528925e-01 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-2.171071172e-02 -3.246899416e-02 5.64 -4.212669546e-03 -1.968957879e-02 -2.945053508e-02 5.66 -3.791544054e-03 -1.782366814e-02 -2.666365389e-02 5.68 -3.404315469e-03 -1.610411418e-02 -2.409514293e-02 5.70 -3.049065797e-03 -1.452226096e-02 -2.173210414e-02 5.72 -2.723902025e-03 -1.306968589e-02 -1.956198477e-02 5.74 -2.426965170e-03 -1.173822079e-02 -1.757260913e-02 5.76 -2.156438419e-03 -1.051997009e-02 -1.575220608e-02 5.78 -1.910554333e-03 -9.407326319e-03 -1.408943232e-02 5.80 -1.687601105e-03 -8.392982704e-03 -1.257339162e-02 5.82 -1.485927883e-03 -7.469943143e-03 -1.119364976e-02 5.84 -1.303949184e-03 -6.631529459e-03 -9.940245703e-03 5.86 -1.140148403e-03 -5.871386145e-03 -8.803698795e-03 5.88 -9.930804912e-04 -5.183482692e-03 -7.775012448e-03 5.90 -8.613738083e-04 -4.562113666e-03 -6.845674398e-03 5.92 -7.437312366e-04 -4.001896689e-03 -6.007653830e-03 5.94 -6.389305895e-04 -3.497768518e-03 -5.253395648e-03 5.96 -5.458243863e-04 -3.044979394e-03 -4.575812140e-03 5.98 -4.633390524e-04 -2.639085867e-03 -3.968272363e-03 6.00 -3.904736104e-04 -2.275942277e-03 -3.424589502e-03