# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1997--Broughton-J-Q-Meli-C-A-Vashishta-P-Kalia-R-K--Si-O # implementation = 1997--Broughton-J-Q--Si-O--LAMMPS--ipr1 # composition = OSi2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 4.954345680e+02 0.98 4.361188681e+02 1.00 3.870292827e+02 1.02 3.425807602e+02 1.04 3.014159305e+02 1.06 2.632532036e+02 1.08 2.279511958e+02 1.10 1.954625263e+02 1.12 1.658221672e+02 1.14 1.391211021e+02 1.16 1.154787047e+02 1.18 9.502432769e+01 1.20 7.787638167e+01 1.22 6.410381897e+01 1.24 5.368308050e+01 1.26 4.643007796e+01 1.28 4.187481164e+01 1.30 3.914412889e+01 1.32 3.720362024e+01 1.34 3.548416457e+01 1.36 3.389353892e+01 1.38 3.241424937e+01 1.40 3.102993112e+01 1.42 2.972745268e+01 1.44 2.849614350e+01 1.46 2.732443196e+01 1.48 2.620516413e+01 1.50 2.513257411e+01 1.52 2.410037709e+01 1.54 2.310108976e+01 1.56 2.213099668e+01 1.58 2.118719753e+01 1.60 2.026646279e+01 1.62 1.936407254e+01 1.64 1.848093396e+01 1.66 1.761630107e+01 1.68 1.676923989e+01 1.70 1.593850436e+01 1.72 1.512250561e+01 1.74 1.432102956e+01 1.76 1.353408148e+01 1.78 1.276183368e+01 1.80 1.200461220e+01 1.82 1.126288547e+01 1.84 1.053735740e+01 1.86 9.830070873e+00 1.88 9.142215066e+00 1.90 8.474672104e+00 1.92 7.828425421e+00 1.94 7.204550144e+00 1.96 6.603403255e+00 1.98 6.024448609e+00 2.00 5.468980944e+00 2.02 4.938395709e+00 2.04 4.434097497e+00 2.06 3.957473933e+00 2.08 3.509864539e+00 2.10 3.092523944e+00 2.12 2.706578991e+00 2.14 2.352738721e+00 2.16 2.030257037e+00 2.18 1.739360370e+00 2.20 1.480429545e+00 2.22 1.253829580e+00 2.24 1.058780218e+00 2.26 8.939286755e-01 2.28 7.573558717e-01 2.30 6.465769574e-01 2.32 5.585862061e-01 2.34 4.899589652e-01 2.36 4.370191755e-01 2.38 3.960706374e-01 2.40 3.634826576e-01 2.42 3.360949391e-01 2.44 3.117383264e-01 2.46 2.890391477e-01 2.48 2.673026496e-01 2.50 2.462705805e-01 2.52 2.258768862e-01 2.54 2.061055844e-01 2.56 1.869470484e-01 2.58 1.683921397e-01 2.60 1.504319373e-01 2.62 1.330577118e-01 2.64 1.162609061e-01 2.66 1.000331189e-01 2.68 8.436609079e-02 2.70 6.925169277e-02 2.72 5.468191659e-02 2.74 4.064886687e-02 2.76 2.709516196e-02 2.78 1.371910909e-02 2.80 4.724536036e-04 2.82 -1.264324555e-02 2.84 -2.562660203e-02 2.86 -3.847639504e-02 2.88 -5.114933294e-02 2.90 -6.323094356e-02 2.92 -7.462607176e-02 2.94 -8.534707113e-02 2.96 -9.540603640e-02 2.98 -1.048148112e-01 3.00 -1.135849953e-01 3.02 -1.217279515e-01 3.04 -1.292548120e-01 3.06 -1.361764845e-01 3.08 -1.425036578e-01 3.10 -1.482468077e-01 3.12 -1.534162016e-01 3.14 -1.580219038e-01 3.16 -1.620737805e-01 3.18 -1.655815039e-01 3.20 -1.685545568e-01 3.22 -1.710022369e-01 3.24 -1.729336609e-01 3.26 -1.743577683e-01 3.28 -1.752833255e-01 3.30 -1.757189291e-01 3.32 -1.756730099e-01 3.34 -1.751538364e-01 3.36 -1.741695177e-01 3.38 -1.728080088e-01 3.40 -1.714051382e-01 3.42 -1.699963822e-01 3.44 -1.685807627e-01 3.46 -1.671573645e-01 3.48 -1.657253319e-01 3.50 -1.642838654e-01 3.52 -1.628322192e-01 3.54 -1.613696981e-01 3.56 -1.598956548e-01 3.58 -1.584094876e-01 3.60 -1.569106379e-01 3.62 -1.553985878e-01 3.64 -1.538728582e-01 3.66 -1.523330063e-01 3.68 -1.507786243e-01 3.70 -1.492093371e-01 3.72 -1.476248004e-01 3.74 -1.460246995e-01 3.76 -1.444087475e-01 3.78 -1.427766835e-01 3.80 -1.411282718e-01 3.82 -1.394632999e-01 3.84 -1.377815777e-01 3.86 -1.360829359e-01 3.88 -1.343672253e-01 3.90 -1.326343151e-01 3.92 -1.308840923e-01 3.94 -1.291164607e-01 3.96 -1.273313397e-01 3.98 -1.255286635e-01 4.00 -1.237083805e-01 4.02 -1.218704521e-01 4.04 -1.200148521e-01 4.06 -1.181415664e-01 4.08 -1.162505913e-01 4.10 -1.143419339e-01 4.12 -1.124156109e-01 4.14 -1.104716483e-01 4.16 -1.085100803e-01 4.18 -1.065309497e-01 4.20 -1.045343064e-01 4.22 -1.025202077e-01 4.24 -1.004887173e-01 4.26 -9.843990529e-02 4.28 -9.637384746e-02 4.30 -9.429062503e-02 4.32 -9.219032427e-02 4.34 -9.007303616e-02 4.36 -8.793885602e-02 4.38 -8.578788324e-02 4.40 -8.362022100e-02 4.42 -8.143597592e-02 4.44 -7.923525785e-02 4.46 -7.701817961e-02 4.48 -7.478485674e-02 4.50 -7.253540728e-02 4.52 -7.026995155e-02 4.54 -6.798861197e-02 4.56 -6.569151283e-02 4.58 -6.337878013e-02 4.60 -6.105054142e-02 4.62 -5.870692562e-02 4.64 -5.634806286e-02 4.66 -5.397408435e-02 4.68 -5.158512225e-02 4.70 -4.918130950e-02 4.72 -4.676277975e-02 4.74 -4.432966721e-02 4.76 -4.188210655e-02 4.78 -3.945548063e-02 4.80 -3.711187403e-02 4.82 -3.485129463e-02 4.84 -3.267254548e-02 4.86 -3.057445225e-02 4.88 -2.855586263e-02 4.90 -2.661564586e-02 4.92 -2.475269220e-02 4.94 -2.296591241e-02 4.96 -2.125423731e-02 4.98 -1.961661728e-02 5.00 -1.805202179e-02 5.02 -1.655943902e-02 5.04 -1.513787535e-02 5.06 -1.378635501e-02 5.08 -1.250391962e-02 5.10 -1.128962785e-02 5.12 -1.014255500e-02 5.14 -9.061792599e-03 5.16 -8.046448123e-03 5.18 -7.095644571e-03 5.20 -6.208520150e-03 5.22 -5.384227939e-03 5.24 -4.621935560e-03 5.26 -3.920824863e-03 5.28 -3.280091620e-03 5.30 -2.698945222e-03 5.32 -2.176608387e-03 5.34 -1.712316880e-03 5.36 -1.305319232e-03 5.38 -9.548764706e-04 5.40 -6.602618591e-04 5.42 -4.207606398e-04 5.44 -2.356697841e-04 5.46 -1.042977505e-04 5.48 -2.596424685e-05 5.50 8.846627135e-17 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00