# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-Ti # implementation = 2020--Oh-S-H--Co-Ti--LAMMPS--ipr1 # composition = CoTi3 # 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 2.291266656e+02 nan nan 0.90 2.161994295e+02 nan nan 0.92 2.039273468e+02 nan nan 0.94 1.922792251e+02 nan nan 0.96 1.812252946e+02 2.208602623e+02 nan 0.98 1.707371450e+02 2.092767105e+02 2.279955135e+02 1.00 1.607876658e+02 1.982401902e+02 2.165215762e+02 1.02 1.513509881e+02 1.877263588e+02 2.055659843e+02 1.04 1.424024302e+02 1.777119136e+02 1.951067288e+02 1.06 1.339184444e+02 1.681745485e+02 1.851226984e+02 1.08 1.258765671e+02 1.590929130e+02 1.755936440e+02 1.10 1.182553702e+02 1.504465725e+02 1.665001438e+02 1.12 1.110344152e+02 1.422159703e+02 1.578235710e+02 1.14 1.041942092e+02 1.343823909e+02 1.495460616e+02 1.16 9.771616252e+01 1.269279255e+02 1.416504846e+02 1.18 9.158254831e+01 1.198354379e+02 1.341204123e+02 1.20 8.577646420e+01 1.130885324e+02 1.269400925e+02 1.22 8.028179521e+01 1.066715231e+02 1.200944214e+02 1.24 7.508317848e+01 1.005694038e+02 1.135689181e+02 1.26 7.016596954e+01 9.476782016e+01 1.073496990e+02 1.28 6.551620996e+01 8.925304170e+01 1.014234545e+02 1.30 6.112059652e+01 8.401193608e+01 9.577742606e+01 1.32 5.696645164e+01 7.903194377e+01 9.039938358e+01 1.34 5.304169516e+01 7.430105402e+01 8.527760475e+01 1.36 4.933481730e+01 6.980778169e+01 8.040085445e+01 1.38 4.583485290e+01 6.554114513e+01 7.575836524e+01 1.40 4.253135666e+01 6.149064487e+01 7.133981855e+01 1.42 3.941437958e+01 5.764624325e+01 6.713532664e+01 1.44 3.647444639e+01 5.399834483e+01 6.313541523e+01 1.46 3.370253392e+01 5.053777771e+01 5.933100685e+01 1.48 3.109005055e+01 4.725577546e+01 5.571340486e+01 1.50 2.862881643e+01 4.414395993e+01 5.227427802e+01 1.52 2.631104467e+01 4.119432468e+01 4.900564573e+01 1.54 2.412932332e+01 3.839921919e+01 4.589986387e+01 1.56 2.207659813e+01 3.575133361e+01 4.294961116e+01 1.58 2.014615612e+01 3.324368420e+01 4.014787603e+01 1.60 1.833160983e+01 3.086959940e+01 3.748794407e+01 1.62 1.662688233e+01 2.862270640e+01 3.496338597e+01 1.64 1.502619280e+01 2.649691835e+01 3.256804586e+01 1.66 1.352404290e+01 2.448642205e+01 3.029603021e+01 1.68 1.211520356e+01 2.258566615e+01 2.814169713e+01 1.70 1.079470254e+01 2.078934987e+01 2.609964604e+01 1.72 9.557812404e+00 1.909241219e+01 2.416470786e+01 1.74 8.400039138e+00 1.749002144e+01 2.233193546e+01 1.76 7.317111214e+00 1.597756543e+01 2.059659464e+01 1.78 6.304969161e+00 1.455064184e+01 1.895415530e+01 1.80 5.359755619e+00 1.320504918e+01 1.740028308e+01 1.82 4.477805825e+00 1.193677799e+01 1.593083133e+01 1.84 3.655638534e+00 1.074200253e+01 1.454183330e+01 1.86 2.889947353e+00 9.617072681e+00 1.322949476e+01 1.88 2.177592460e+00 8.558506337e+00 1.199018687e+01 1.90 1.515592703e+00 7.562982002e+00 1.082043925e+01 1.92 9.011180638e-01 6.627331762e+00 9.716933519e+00 1.94 3.314824493e-01 5.748534533e+00 8.676496880e+00 1.96 -1.958631766e-01 4.923709594e+00 7.696096115e+00 1.98 -6.833373499e-01 4.150110402e+00 6.772831746e+00 2.00 -1.133234366e+00 3.425118662e+00 5.903932453e+00 2.02 -1.547730252e+00 2.746238659e+00 5.086749719e+00 2.04 -1.928888461e+00 2.111091821e+00 4.318752681e+00 2.06 -2.278665316e+00 1.517411520e+00 3.597523192e+00 2.08 -2.598915186e+00 9.630380926e-01 2.920751081e+00 2.10 -2.891395438e+00 4.459140736e-01 2.286229614e+00 2.12 -3.157771151e+00 -3.592036136e-02 1.691851124e+00 2.14 -3.399619622e+00 -4.843317649e-01 1.135602827e+00 2.16 -3.618434647e+00 -9.010975969e-01 6.155628052e-01 2.18 -3.815630619e+00 -1.287910221e+00 1.298961511e-01 2.20 -3.992546428e+00 -1.646380730e+00 -3.231487256e-01 2.22 -4.150449174e+00 -1.978042610e+00 -7.452436460e-01 2.24 -4.290537720e+00 -2.284355239e+00 -1.137984065e+00 2.26 -4.413946062e+00 -2.566707243e+00 -1.502892336e+00 2.28 -4.521746553e+00 -2.826419699e+00 -1.841420837e+00 2.30 -4.614952974e+00 -3.064749198e+00 -2.154954974e+00 2.32 -4.694523453e+00 -3.282890788e+00 -2.444816061e+00 2.34 -4.761363250e+00 -3.481980770e+00 -2.712264078e+00 2.36 -4.816327417e+00 -3.663099385e+00 -2.958500322e+00 2.38 -4.860223319e+00 -3.827273383e+00 -3.184669942e+00 2.40 -4.893813045e+00 -3.975478469e+00 -3.391864371e+00 2.42 -4.917815699e+00 -4.108641656e+00 -3.581123665e+00 2.44 -4.932909587e+00 -4.227643502e+00 -3.753438732e+00 2.46 -4.939734291e+00 -4.333320261e+00 -3.909753485e+00 2.48 -4.938892651e+00 -4.426465928e+00 -4.050966887e+00 2.50 -4.930952649e+00 -4.507834196e+00 -4.177934927e+00 2.52 -4.916449202e+00 -4.578140334e+00 -4.291472505e+00 2.54 -4.895885866e+00 -4.638062976e+00 -4.392355245e+00 2.56 -4.869736467e+00 -4.688245825e+00 -4.481321222e+00 2.58 -4.838446639e+00 -4.729299296e+00 -4.559072626e+00 2.60 -4.802435298e+00 -4.761802070e+00 -4.626277354e+00 2.62 -4.762096041e+00 -4.786302589e+00 -4.683570534e+00 2.64 -4.717798474e+00 -4.803320481e+00 -4.731555983e+00 2.66 -4.669889483e+00 -4.813347920e+00 -4.770807610e+00 2.68 -4.618694430e+00 -4.816850927e+00 -4.801870753e+00 2.70 -4.564518303e+00 -4.814270613e+00 -4.825263459e+00 2.72 -4.507646890e+00 -4.806024360e+00 -4.841477720e+00 2.74 -4.448370430e+00 -4.792506960e+00 -4.850980646e+00 2.76 -4.387041755e+00 -4.774091692e+00 -4.854215587e+00 2.78 -4.323699801e+00 -4.751131354e+00 -4.851603221e+00 2.80 -4.258545197e+00 -4.723959250e+00 -4.843542577e+00 2.82 -4.191869108e+00 -4.692890132e+00 -4.830412029e+00 2.84 -4.123861541e+00 -4.658221097e+00 -4.812570241e+00 2.86 -4.054699474e+00 -4.620232443e+00 -4.790357072e+00 2.88 -3.984547578e+00 -4.579188490e+00 -4.764094440e+00 2.90 -3.913558913e+00 -4.535338358e+00 -4.734087154e+00 2.92 -3.841875577e+00 -4.488916725e+00 -4.700623706e+00 2.94 -3.769629338e+00 -4.440144514e+00 -4.663977030e+00 2.96 -3.696942224e+00 -4.389229574e+00 -4.624405225e+00 2.98 -3.623927086e+00 -4.336367372e+00 -4.582152255e+00 3.00 -3.550688142e+00 -4.281741566e+00 -4.537448606e+00 3.02 -3.477321483e+00 -4.225524612e+00 -4.490511925e+00 3.04 -3.403915562e+00 -4.167878329e+00 -4.441547627e+00 3.06 -3.330551661e+00 -4.108954433e+00 -4.390749473e+00 3.08 -3.257304330e+00 -4.048895058e+00 -4.338300125e+00 3.10 -3.184241812e+00 -3.987833243e+00 -4.284371678e+00 3.12 -3.111426445e+00 -3.925893406e+00 -4.229126166e+00 3.14 -3.038915047e+00 -3.863191791e+00 -4.172716043e+00 3.16 -2.966759286e+00 -3.799836901e+00 -4.115284650e+00 3.18 -2.895006031e+00 -3.735929905e+00 -4.056966654e+00 3.20 -2.823697689e+00 -3.671565040e+00 -3.997888471e+00 3.22 -2.752872531e+00 -3.606829981e+00 -3.938168669e+00 3.24 -2.682565005e+00 -3.541806211e+00 -3.877918350e+00 3.26 -2.612806030e+00 -3.476569365e+00 -3.817241523e+00 3.28 -2.543623289e+00 -3.411189565e+00 -3.756235449e+00 3.30 -2.475041506e+00 -3.345731747e+00 -3.694990979e+00 3.32 -2.407082714e+00 -3.280255966e+00 -3.633592871e+00 3.34 -2.339766517e+00 -3.214817701e+00 -3.572175695e+00 3.36 -2.273110338e+00 -3.149468141e+00 -3.511883147e+00 3.38 -2.207129664e+00 -3.084254469e+00 -3.454921496e+00 3.40 -2.141838286e+00 -3.019220135e+00 -3.396447914e+00 3.42 -2.077248523e+00 -2.954405117e+00 -3.335143933e+00 3.44 -2.013371447e+00 -2.889846181e+00 -3.274087102e+00 3.46 -1.950217101e+00 -2.825577132e+00 -3.213327310e+00 3.48 -1.887794705e+00 -2.761629058e+00 -3.152910423e+00 3.50 -1.826112862e+00 -2.698030574e+00 -3.092878495e+00 3.52 -1.765179749e+00 -2.634808049e+00 -3.033269963e+00 3.54 -1.705003311e+00 -2.571985844e+00 -2.974119832e+00 3.56 -1.645591436e+00 -2.509586531e+00 -2.915459862e+00 3.58 -1.586952130e+00 -2.447631116e+00 -2.857318730e+00 3.60 -1.529093678e+00 -2.386139259e+00 -2.799722196e+00 3.62 -1.472024794e+00 -2.325129477e+00 -2.742693254e+00 3.64 -1.415754764e+00 -2.264619360e+00 -2.686252281e+00 3.66 -1.360293569e+00 -2.204625766e+00 -2.630417172e+00 3.68 -1.305651999e+00 -2.145165018e+00 -2.575203475e+00 3.70 -1.251841750e+00 -2.086253092e+00 -2.520624513e+00 3.72 -1.198875500e+00 -2.027905796e+00 -2.466691505e+00 3.74 -1.146766970e+00 -1.970138943e+00 -2.413413677e+00 3.76 -1.095530961e+00 -1.912968507e+00 -2.360798366e+00 3.78 -1.045183371e+00 -1.856410775e+00 -2.308851127e+00 3.80 -9.957411832e-01 -1.800482478e+00 -2.257575822e+00 3.82 -9.472224341e-01 -1.745200913e+00 -2.206974716e+00 3.84 -8.996464931e-01 -1.690584039e+00 -2.157048558e+00 3.86 -8.555970015e-01 -1.636650561e+00 -2.107796665e+00 3.88 -8.425774572e-01 -1.583419987e+00 -2.059217000e+00 3.90 -9.079457540e-01 -1.530912667e+00 -2.011306240e+00 3.92 -8.261292125e-01 -1.479149799e+00 -1.964059852e+00 3.94 -8.039736618e-01 -1.428153418e+00 -1.917472154e+00 3.96 -7.822248075e-01 -1.377946344e+00 -1.871536378e+00 3.98 -7.608675602e-01 -1.328552112e+00 -1.826244731e+00 4.00 -7.398867482e-01 -1.279994871e+00 -1.781588451e+00 4.02 -7.192671211e-01 -1.232299243e+00 -1.737557865e+00 4.04 -6.989933526e-01 -1.185490168e+00 -1.694142436e+00 4.06 -6.790500435e-01 -1.139592711e+00 -1.651330818e+00 4.08 -6.594217248e-01 -1.094571847e+00 -1.609110908e+00 4.10 -6.400928623e-01 -1.045465740e+00 -1.567469892e+00 4.12 -6.210478618e-01 -9.691999176e-01 -1.526394295e+00 4.14 -6.022710773e-01 -8.555198803e-01 -1.485870032e+00 4.16 -5.837468218e-01 -8.029461246e-01 -1.445882457e+00 4.18 -5.654593825e-01 -7.768395562e-01 -1.406416416e+00 4.20 -5.473930405e-01 -7.516241415e-01 -1.367456300e+00 4.22 -5.300092497e-01 -7.272590186e-01 -1.328986102e+00 4.24 -5.235058880e-01 -7.037047548e-01 -1.290989479e+00 4.26 -5.408034185e-01 -6.809235727e-01 -1.253449813e+00 4.28 -4.587117435e-01 -6.588795204e-01 -1.216350288e+00 4.30 -2.944283217e-01 -6.375385882e-01 -1.179673961e+00 4.32 -2.879668159e-01 -6.168687772e-01 -1.143403850e+00 4.34 -2.816398703e-01 -5.968401242e-01 -1.107523026e+00 4.36 -2.754456482e-01 -5.774246887e-01 -1.072014715e+00 4.38 -2.693822981e-01 -5.585965079e-01 -1.036862416e+00 4.40 -2.634479562e-01 -5.403315240e-01 -1.002050022e+00 4.42 -2.576407493e-01 -5.226074916e-01 -9.675619617e-01 4.44 -2.519587970e-01 -5.054038682e-01 -9.333833552e-01 4.46 -2.464002141e-01 -4.887016940e-01 -8.995001794e-01 4.48 -2.409631130e-01 -4.724834657e-01 -8.658994547e-01 4.50 -2.356456056e-01 -4.567330070e-01 -8.325694455e-01 4.52 -2.304458050e-01 -4.414353400e-01 -7.994998772e-01 4.54 -2.253618278e-01 -4.265765604e-01 -7.666821692e-01 4.56 -2.203917953e-01 -4.121437187e-01 -7.341096820e-01 4.58 -2.155338354e-01 -3.981247081e-01 -7.017779763e-01 4.60 -2.107860839e-01 -3.845081618e-01 -6.696850826e-01 4.62 -2.061466859e-01 -3.712833598e-01 -6.378317754e-01 4.64 -2.016137972e-01 -3.584401449e-01 -6.062218480e-01 4.66 -1.971855853e-01 -3.459688492e-01 -5.748623812e-01 4.68 -1.928602306e-01 -3.338602292e-01 -5.437639973e-01 4.70 -1.886359271e-01 -3.221054112e-01 -5.129410913e-01 4.72 -1.840611379e-01 -3.104226176e-01 -4.819213530e-01 4.74 -1.734899638e-01 -2.953853048e-01 -4.449215827e-01 4.76 -1.427049367e-01 -2.645787671e-01 -3.838004084e-01 4.78 -7.559157372e-02 -1.754686044e-01 -2.438970999e-01 4.80 -1.518068244e-22 -4.230320452e-22 -3.445786144e-22 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 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