# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Ko-W-S-Kim-N-J-Lee-B-J--Fe-P # implementation = 2012--Ko-W-S--Fe-P--LAMMPS--ipr1 # composition = FeP # 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 3.333677435e+02 3.333677435e+02 nan nan 0.74 nan nan nan nan 3.101780928e+02 3.101780928e+02 nan nan 0.76 nan nan nan nan 2.885023480e+02 2.885023480e+02 nan nan 0.78 nan nan nan nan 2.682447248e+02 2.682447248e+02 nan nan 0.80 nan nan nan nan 2.493153926e+02 2.493153926e+02 nan nan 0.82 nan nan nan nan 2.316301080e+02 2.316301080e+02 nan nan 0.84 3.547701117e+02 3.547701117e+02 nan nan 2.151098712e+02 2.151098712e+02 nan nan 0.86 3.295090398e+02 3.295090398e+02 nan nan 1.996806035e+02 1.996806035e+02 nan nan 0.88 3.059360795e+02 3.059360795e+02 nan nan 1.852728443e+02 1.852728443e+02 nan nan 0.90 2.839419040e+02 2.839419040e+02 nan nan 1.718214667e+02 1.718214667e+02 nan nan 0.92 2.634241333e+02 2.634241333e+02 4.726472666e+02 4.726472666e+02 1.592654102e+02 1.592654102e+02 nan nan 0.94 2.442868981e+02 2.442868981e+02 4.401037361e+02 4.401037361e+02 1.475474303e+02 1.475474303e+02 4.367676751e+02 4.367676751e+02 0.96 2.264404320e+02 2.264404320e+02 4.096726699e+02 4.096726699e+02 1.366138632e+02 1.366138632e+02 4.072113830e+02 4.072113830e+02 0.98 2.098006885e+02 2.098006885e+02 3.812216814e+02 3.812216814e+02 1.264144044e+02 1.264144044e+02 3.795389056e+02 3.795389056e+02 1.00 1.942889816e+02 1.942889816e+02 3.546264734e+02 3.546264734e+02 1.169019017e+02 1.169019017e+02 3.536341100e+02 3.536341100e+02 1.02 1.798316491e+02 1.798316491e+02 3.297703537e+02 3.297703537e+02 1.080321604e+02 1.080321604e+02 3.293878645e+02 3.293878645e+02 1.04 1.663597362e+02 1.663597362e+02 3.065437794e+02 3.065437794e+02 9.976376030e+01 9.976376030e+01 3.066976236e+02 3.066976236e+02 1.06 1.538086998e+02 1.538086998e+02 2.848439283e+02 2.848439283e+02 9.205788420e+01 9.205788420e+01 2.854670378e+02 2.854670378e+02 1.08 1.421181299e+02 1.421181299e+02 2.645742946e+02 2.645742946e+02 8.487815689e+01 8.487815689e+01 2.656055853e+02 2.656055853e+02 1.10 1.312314896e+02 1.312314896e+02 2.456443096e+02 2.456443096e+02 7.819049379e+01 7.819049379e+01 2.470282257e+02 2.470282257e+02 1.12 1.210958701e+02 1.210958701e+02 2.279689839e+02 2.279689839e+02 7.196295911e+01 7.196295911e+01 2.296550740e+02 2.296550740e+02 1.14 1.116617618e+02 1.116617618e+02 2.114685715e+02 2.114685715e+02 6.616563255e+01 6.616563255e+01 2.134110938e+02 2.134110938e+02 1.16 1.028828395e+02 1.028828395e+02 1.960682530e+02 1.960682530e+02 6.077048426e+01 6.077048426e+01 1.982258082e+02 1.982258082e+02 1.18 9.471576090e+01 9.471576090e+01 1.816978381e+02 1.816978381e+02 5.575125747e+01 5.575125747e+01 1.840330279e+02 1.840330279e+02 1.20 8.711997754e+01 8.711997754e+01 1.682914855e+02 1.682914855e+02 5.108335828e+01 5.108335828e+01 1.707705953e+02 1.707705953e+02 1.22 8.005755792e+01 8.005755792e+01 1.557874398e+02 1.557874398e+02 4.674375229e+01 4.674375229e+01 1.583801434e+02 1.583801434e+02 1.24 7.349302140e+01 7.349302140e+01 1.441277833e+02 1.441277833e+02 4.271086754e+01 4.271086754e+01 1.468068691e+02 1.468068691e+02 1.26 6.739318261e+01 6.739318261e+01 1.332582032e+02 1.332582032e+02 3.896450340e+01 3.896450340e+01 1.359993198e+02 1.359993198e+02 1.28 6.172700560e+01 6.172700560e+01 1.231277724e+02 1.231277724e+02 3.548574513e+01 3.548574513e+01 1.259091927e+02 1.259091927e+02 1.30 5.646546709e+01 5.646546709e+01 1.136887437e+02 1.136887437e+02 3.225688366e+01 3.225688366e+01 1.164911456e+02 1.164911456e+02 1.32 5.158142835e+01 5.158142835e+01 1.048963553e+02 1.048963553e+02 2.926134028e+01 2.926134028e+01 1.077026194e+02 1.077026194e+02 1.34 4.704951512e+01 4.704951512e+01 9.670864932e+01 9.670864932e+01 2.648359606e+01 2.648359606e+01 9.950367051e+01 9.950367051e+01 1.36 4.284600503e+01 4.284600503e+01 8.908630023e+01 8.908630023e+01 2.390912553e+01 2.390912553e+01 9.185681344e+01 9.185681344e+01 1.38 3.894872215e+01 3.894872215e+01 8.199245359e+01 8.199245359e+01 2.152433448e+01 2.152433448e+01 8.472687294e+01 8.472687294e+01 1.40 3.533693815e+01 3.533693815e+01 7.539257486e+01 7.539257486e+01 1.931650164e+01 1.931650164e+01 7.808084450e+01 7.808084450e+01 1.42 3.199127970e+01 3.199127970e+01 6.925430699e+01 6.925430699e+01 1.727372391e+01 1.727372391e+01 7.188776335e+01 7.188776335e+01 1.44 2.889364171e+01 2.889364171e+01 6.354733668e+01 6.354733668e+01 1.538486501e+01 1.538486501e+01 6.611858116e+01 6.611858116e+01 1.46 2.602710601e+01 2.602710601e+01 5.824326860e+01 5.824326860e+01 1.363950725e+01 1.363950725e+01 6.074605009e+01 6.074605009e+01 1.48 2.337586520e+01 2.337586520e+01 5.331550728e+01 5.331550728e+01 1.202790638e+01 1.202790638e+01 5.574461377e+01 5.574461377e+01 1.50 2.092515134e+01 2.092515134e+01 4.873914604e+01 4.873914604e+01 1.054094914e+01 1.054094914e+01 5.109030467e+01 5.109030467e+01 1.52 1.866116906e+01 1.866116906e+01 4.449086266e+01 4.449086266e+01 9.170113502e+00 9.170113502e+00 4.676064766e+01 4.676064766e+01 1.54 1.657103298e+01 1.657103298e+01 4.054882137e+01 4.054882137e+01 7.907431335e+00 7.907431335e+00 4.273456933e+01 4.273456933e+01 1.56 1.464270907e+01 1.464270907e+01 3.689258071e+01 3.689258071e+01 6.745453425e+00 6.745453425e+00 3.899231266e+01 3.899231266e+01 1.58 1.286495977e+01 1.286495977e+01 3.350300704e+01 3.350300704e+01 5.677216641e+00 5.677216641e+00 3.551535682e+01 3.551535682e+01 1.60 1.122729247e+01 1.122729247e+01 3.036219328e+01 3.036219328e+01 4.696213152e+00 4.696213152e+00 3.228634180e+01 3.228634180e+01 1.62 9.719911437e+00 9.719911437e+00 2.745338253e+01 2.745338253e+01 3.796361550e+00 3.796361550e+00 2.928899748e+01 2.928899748e+01 1.64 8.333672645e+00 8.333672645e+00 2.476089640e+01 2.476089640e+01 2.971979781e+00 2.971979781e+00 2.650807700e+01 2.650807700e+01 1.66 7.060041578e+00 7.060041578e+00 2.227006768e+01 2.227006768e+01 2.217759754e+00 2.217759754e+00 2.392929410e+01 2.392929410e+01 1.68 5.891053669e+00 5.891053669e+00 1.996717712e+01 1.996717712e+01 1.528743536e+00 1.528743536e+00 2.153926425e+01 2.153926425e+01 1.70 4.819277285e+00 4.819277285e+00 1.783939402e+01 1.783939402e+01 9.003010284e-01 9.003010284e-01 1.932544929e+01 1.932544929e+01 1.72 3.837779065e+00 3.837779065e+00 1.587472056e+01 1.587472056e+01 3.281090449e-01 3.281090449e-01 1.727610543e+01 1.727610543e+01 1.74 2.940091472e+00 2.940091472e+00 1.406193941e+01 1.406193941e+01 -1.918683126e-01 -1.918683126e-01 1.538023431e+01 1.538023431e+01 1.76 2.120182423e+00 2.120182423e+00 1.239056466e+01 1.239056466e+01 -6.633980436e-01 -6.633980436e-01 1.362753712e+01 1.362753712e+01 1.78 1.372426857e+00 1.372426857e+00 1.085079567e+01 1.085079567e+01 -1.089995491e+00 -1.089995491e+00 1.200837138e+01 1.200837138e+01 1.80 6.915801304e-01 6.915801304e-01 9.433473842e+00 9.433473842e+00 -1.474940499e+00 -1.474940499e+00 1.051371042e+01 1.051371042e+01 1.82 7.275311459e-02 7.275311459e-02 8.130041957e+00 8.130041957e+00 -1.821292566e+00 -1.821292566e+00 9.135105239e+00 9.135105239e+00 1.84 -4.886111104e-01 -4.886111104e-01 6.932506117e+00 6.932506117e+00 -2.131905032e+00 -2.131905032e+00 7.864648725e+00 7.864648725e+00 1.86 -9.967590604e-01 -9.967590604e-01 5.833399962e+00 5.833399962e+00 -2.409438389e+00 -2.409438389e+00 6.694942005e+00 6.694942005e+00 1.88 -1.455647253e+00 -1.455647253e+00 4.825751132e+00 4.825751132e+00 -2.656372745e+00 -2.656372745e+00 5.619062861e+00 5.619062861e+00 1.90 -1.868961297e+00 -1.868961297e+00 3.903049795e+00 3.903049795e+00 -2.875019506e+00 -2.875019506e+00 4.630536056e+00 4.630536056e+00 1.92 -2.240133755e+00 -2.240133755e+00 3.059219128e+00 3.059219128e+00 -3.067532193e+00 -3.067532193e+00 3.723305469e+00 3.723305469e+00 1.94 -2.572360853e+00 -2.572360853e+00 2.288587626e+00 2.288587626e+00 -3.235914254e+00 -3.235914254e+00 2.891707916e+00 2.891707916e+00 1.96 -2.868618107e+00 -2.868618107e+00 1.585863141e+00 1.585863141e+00 -3.382038315e+00 -3.382038315e+00 2.130448575e+00 2.130448575e+00 1.98 -3.131674946e+00 -3.131674946e+00 9.461085285e-01 9.461085285e-01 -3.507643798e+00 -3.507643798e+00 1.434577910e+00 1.434577910e+00 2.00 -3.364108383e+00 -3.364108383e+00 3.647188143e-01 3.647188143e-01 -3.614347982e+00 -3.614347982e+00 7.994700035e-01 7.994700035e-01 2.02 -3.568315804e+00 -3.568315804e+00 -1.626002074e-01 -1.626002074e-01 -3.703657186e+00 -3.703657186e+00 2.208022145e-01 2.208022145e-01 2.04 -3.746526926e+00 -3.746526926e+00 -6.398520459e-01 -6.398520459e-01 -3.776972554e+00 -3.776972554e+00 -3.054639177e-01 -3.054639177e-01 2.06 -3.900814980e+00 -3.900814980e+00 -1.070768322e+00 -1.070768322e+00 -3.835596975e+00 -3.835596975e+00 -7.831005986e-01 -7.831005986e-01 2.08 -4.033107164e+00 -4.033107164e+00 -1.458826396e+00 -1.458826396e+00 -3.880741567e+00 -3.880741567e+00 -1.215630602e+00 -1.215630602e+00 2.10 -4.145194416e+00 -4.145194416e+00 -1.807265897e+00 -1.807265897e+00 -3.913531748e+00 -3.913531748e+00 -1.606343062e+00 -1.606343062e+00 2.12 -4.238740559e+00 -4.238740559e+00 -2.119104196e+00 -2.119104196e+00 -3.935012920e+00 -3.935012920e+00 -1.958308285e+00 -1.958308285e+00 2.14 -4.315290831e+00 -4.315290831e+00 -2.397150920e+00 -2.397150920e+00 -3.946155787e+00 -3.946155787e+00 -2.274391660e+00 -2.274391660e+00 2.16 -4.376279880e+00 -4.376279880e+00 -2.644021536e+00 -2.644021536e+00 -3.947861333e+00 -3.947861333e+00 -2.557266701e+00 -2.557266701e+00 2.18 -4.423039218e+00 -4.423039218e+00 -2.862150086e+00 -2.862150086e+00 -3.940965487e+00 -3.940965487e+00 -2.809427288e+00 -2.809427288e+00 2.20 -4.456804195e+00 -4.456804195e+00 -3.053801107e+00 -3.053801107e+00 -3.926243478e+00 -3.926243478e+00 -3.033199148e+00 -3.033199148e+00 2.22 -4.478720518e+00 -4.478720518e+00 -3.221080797e+00 -3.221080797e+00 -3.904413920e+00 -3.904413920e+00 -3.230750624e+00 -3.230750624e+00 2.24 -4.489850333e+00 -4.489850333e+00 -3.365947477e+00 -3.365947477e+00 -3.876142630e+00 -3.876142630e+00 -3.404102778e+00 -3.404102778e+00 2.26 -4.491177919e+00 -4.491177919e+00 -3.490221373e+00 -3.490221373e+00 -3.842046193e+00 -3.842046193e+00 -3.555138862e+00 -3.555138862e+00 2.28 -4.483614993e+00 -4.483614993e+00 -3.595593789e+00 -3.595593789e+00 -3.802695313e+00 -3.802695313e+00 -3.685613206e+00 -3.685613206e+00 2.30 -4.468005682e+00 -4.468005682e+00 -3.683635682e+00 -3.683635682e+00 -3.758617928e+00 -3.758617928e+00 -3.797159541e+00 -3.797159541e+00 2.32 -4.445131151e+00 -4.445131151e+00 -3.755805691e+00 -3.755805691e+00 -3.710302133e+00 -3.710302133e+00 -3.891298814e+00 -3.891298814e+00 2.34 -4.415713934e+00 -4.415713934e+00 -3.813457655e+00 -3.813457655e+00 -3.658198918e+00 -3.658198918e+00 -3.969446507e+00 -3.969446507e+00 2.36 -4.380421974e+00 -4.380421974e+00 -3.857847641e+00 -3.857847641e+00 -3.602724712e+00 -3.602724712e+00 -4.032919497e+00 -4.032919497e+00 2.38 -4.339872402e+00 -4.339872402e+00 -3.890140521e+00 -3.890140521e+00 -3.544263775e+00 -3.544263775e+00 -4.082942491e+00 -4.082942491e+00 2.40 -4.294635054e+00 -4.294635054e+00 -3.911416131e+00 -3.911416131e+00 -3.483170427e+00 -3.483170427e+00 -4.120654050e+00 -4.120654050e+00 2.42 -4.245235764e+00 -4.245235764e+00 -3.922675020e+00 -3.922675020e+00 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