# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = Cr3Fe # 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 8.322281035e+02 nan nan 0.98 7.935387759e+02 nan nan 1.00 7.575295170e+02 nan nan 1.02 7.247811163e+02 nan nan 1.04 6.956375059e+02 nan nan 1.06 6.702646739e+02 7.934483724e+02 nan 1.08 6.485292280e+02 7.614911509e+02 8.205673098e+02 1.10 6.302022138e+02 7.324621528e+02 7.869735851e+02 1.12 6.150868925e+02 7.062136714e+02 7.558012712e+02 1.14 6.029123443e+02 6.826444554e+02 7.271624988e+02 1.16 5.932831493e+02 6.617608288e+02 7.011140353e+02 1.18 5.856852887e+02 6.436241076e+02 6.777710928e+02 1.20 5.796937243e+02 6.280365894e+02 6.571801126e+02 1.22 5.750478735e+02 6.146530468e+02 6.390868902e+02 1.24 5.714880018e+02 6.031883469e+02 6.233304082e+02 1.26 5.686517408e+02 5.933104172e+02 6.098085480e+02 1.28 5.662497430e+02 5.848040192e+02 5.983131928e+02 1.30 5.640514969e+02 5.776126174e+02 5.886663376e+02 1.32 5.618747229e+02 5.716188593e+02 5.806667153e+02 1.34 5.597376749e+02 5.666554771e+02 5.741276192e+02 1.36 5.576825032e+02 5.626009532e+02 5.688517079e+02 1.38 5.557323858e+02 5.593842780e+02 5.646261406e+02 1.40 5.539427379e+02 5.568755444e+02 5.612889155e+02 1.42 5.522799318e+02 5.548461913e+02 5.586944955e+02 1.44 5.508146795e+02 5.531008667e+02 5.566489854e+02 1.46 5.495728579e+02 5.515623751e+02 5.549215871e+02 1.48 5.485507023e+02 5.502500244e+02 5.534062808e+02 1.50 5.477262057e+02 5.491710749e+02 5.520759111e+02 1.52 5.470395056e+02 5.483222951e+02 5.509249166e+02 1.54 5.464538364e+02 5.476251047e+02 5.499128028e+02 1.56 5.407168722e+02 5.470083051e+02 5.490468410e+02 1.58 5.314400691e+02 5.464319451e+02 5.483481819e+02 1.60 5.099955520e+02 5.459128600e+02 5.477865900e+02 1.62 4.530029562e+02 5.454889501e+02 5.472840422e+02 1.64 3.951342320e+02 5.451828671e+02 5.467752405e+02 1.66 3.363639818e+02 5.449795252e+02 5.462540128e+02 1.68 2.793901151e+02 5.448476011e+02 5.457638844e+02 1.70 2.277028556e+02 5.447433523e+02 5.453586794e+02 1.72 1.833042622e+02 5.204947069e+02 5.450502860e+02 1.74 1.455039618e+02 4.589441707e+02 5.447732839e+02 1.76 1.132565855e+02 3.858715269e+02 5.445404194e+02 1.78 8.542721900e+01 3.252597759e+02 5.232491137e+02 1.80 6.148545968e+01 2.771495872e+02 4.937629358e+02 1.82 4.140362221e+01 2.383592677e+02 4.596810962e+02 1.84 2.549878133e+01 2.059093230e+02 4.213940773e+02 1.86 1.391315477e+01 1.778621352e+02 3.799402689e+02 1.88 6.243818982e+00 1.527369933e+02 3.285937412e+02 1.90 1.606557348e+00 1.291586708e+02 2.633895511e+02 1.92 -9.016621309e-01 1.064600447e+02 2.036575113e+02 1.94 -2.115268887e+00 8.474230903e+01 1.529356734e+02 1.96 -2.660842897e+00 6.466295928e+01 1.125311952e+02 1.98 -2.914890304e+00 4.679554025e+01 8.193171799e+01 2.00 -3.068532586e+00 3.177885883e+01 5.948473531e+01 2.02 -3.186779354e+00 2.004498227e+01 4.309194602e+01 2.04 -3.294380306e+00 1.151453745e+01 3.092511372e+01 2.06 -3.462649418e+00 5.710774524e+00 2.181424414e+01 2.08 -3.645828435e+00 1.965639689e+00 1.494444269e+01 2.10 -3.780964527e+00 -3.228924238e-01 9.714657431e+00 2.12 -3.866758355e+00 -1.659501716e+00 5.704299673e+00 2.14 -3.921393977e+00 -2.400071255e+00 2.708711626e+00 2.16 -3.947151168e+00 -2.779741893e+00 5.708429417e-01 2.18 -3.952085378e+00 -2.961140734e+00 -9.082994670e-01 2.20 -3.955150238e+00 -3.027060837e+00 -1.901393418e+00 2.22 -3.959298956e+00 -3.168166748e+00 -2.534600861e+00 2.24 -3.953682540e+00 -3.346594903e+00 -2.909476626e+00 2.26 -3.936796776e+00 -3.459997551e+00 -3.112823766e+00 2.28 -3.912468416e+00 -3.577054180e+00 -3.224223387e+00 2.30 -3.880665720e+00 -3.686498668e+00 -3.300691423e+00 2.32 -3.845666807e+00 -3.773583057e+00 -3.311676283e+00 2.34 -3.818709409e+00 -3.850046273e+00 -3.361886853e+00 2.36 -3.802719036e+00 -3.922096989e+00 -3.458955481e+00 2.38 -3.795498554e+00 -3.986364256e+00 -3.537370624e+00 2.40 -3.792793844e+00 -4.036042070e+00 -3.602871700e+00 2.42 -3.789876109e+00 -4.071801577e+00 -3.659010624e+00 2.44 -3.780529735e+00 -4.096418983e+00 -3.706586554e+00 2.46 -3.759456969e+00 -4.107190954e+00 -3.750234990e+00 2.48 -3.724848984e+00 -4.105682010e+00 -3.789810570e+00 2.50 -3.679919755e+00 -4.098089642e+00 -3.817083632e+00 2.52 -3.628814448e+00 -4.085740765e+00 -3.824266672e+00 2.54 -3.575881956e+00 -4.068712717e+00 -3.810096064e+00 2.56 -3.525424892e+00 -4.046366754e+00 -3.788179740e+00 2.58 -3.480817492e+00 -4.018213941e+00 -3.771182500e+00 2.60 -3.442983760e+00 -3.983576539e+00 -3.752182698e+00 2.62 -3.409081912e+00 -3.943676999e+00 -3.711614292e+00 2.64 -3.376366094e+00 -3.901625629e+00 -3.655419360e+00 2.66 -3.334597928e+00 -3.859568330e+00 -3.605297955e+00 2.68 -3.267704830e+00 -3.816015431e+00 -3.578475852e+00 2.70 -3.159573561e+00 -3.765529419e+00 -3.581340972e+00 2.72 -3.000757794e+00 -3.705069597e+00 -3.607984283e+00 2.74 -2.801204758e+00 -3.636463877e+00 -3.646368799e+00 2.76 -2.580761454e+00 -3.570197483e+00 -3.682942224e+00 2.78 -2.386900945e+00 -3.516130678e+00 -3.708302626e+00 2.80 -2.206217250e+00 -3.476780689e+00 -3.722499840e+00 2.82 -2.042068804e+00 -3.450356905e+00 -3.725309311e+00 2.84 -1.898102394e+00 -3.431699113e+00 -3.717220349e+00 2.86 -1.772593692e+00 -3.414944575e+00 -3.698561297e+00 2.88 -1.662036185e+00 -3.395125120e+00 -3.669915107e+00 2.90 -1.561820743e+00 -3.368612316e+00 -3.632521485e+00 2.92 -1.467203492e+00 -3.332837134e+00 -3.587128282e+00 2.94 -1.373972030e+00 -3.287338284e+00 -3.534367283e+00 2.96 -1.271287923e+00 -3.233117314e+00 -3.475356259e+00 2.98 -1.153989084e+00 -3.170628785e+00 -3.412133738e+00 3.00 -1.042214810e+00 -3.099409226e+00 -3.347023545e+00 3.02 -9.367857486e-01 -3.018019679e+00 -3.282669137e+00 3.04 -8.394005699e-01 -2.924149670e+00 -3.221743962e+00 3.06 -7.505886524e-01 -2.815943743e+00 -3.166201392e+00 3.08 -6.693715814e-01 -2.693142823e+00 -3.115576952e+00 3.10 -5.948241098e-01 -2.555831516e+00 -3.068564938e+00 3.12 -5.266698417e-01 -2.407322692e+00 -3.023866765e+00 3.14 -4.658948576e-01 -2.251200104e+00 -2.978663501e+00 3.16 -4.147212023e-01 -2.101202052e+00 -2.929142465e+00 3.18 -3.730765325e-01 -1.942938979e+00 -2.870127241e+00 3.20 -3.394058257e-01 -1.784318723e+00 -2.795657487e+00 3.22 -3.122466785e-01 -1.637212768e+00 -2.698360211e+00 3.24 -2.900311687e-01 -1.489681349e+00 -2.571201515e+00 3.26 -2.708337109e-01 -1.348802771e+00 -2.410399547e+00 3.28 -2.528173202e-01 -1.216516232e+00 -2.216431305e+00 3.30 -2.342869227e-01 -1.092596656e+00 -1.975395982e+00 3.32 -2.138049707e-01 -9.767528136e-01 -1.751380458e+00 3.34 -1.942607268e-01 -8.686419726e-01 -1.518843410e+00 3.36 -1.761986053e-01 -7.678567313e-01 -1.291548745e+00 3.38 -1.592235901e-01 -6.742178441e-01 -1.076418416e+00 3.40 -1.435393103e-01 -5.907294433e-01 -8.805631196e-01 3.42 -1.292523854e-01 -5.203972963e-01 -7.087527158e-01 3.44 -1.162761316e-01 -4.651579128e-01 -5.604790814e-01 3.46 -1.049943478e-01 -4.268894434e-01 -4.325896302e-01 3.48 -9.615402349e-02 -4.056965970e-01 -3.215512765e-01 3.50 -8.994484492e-02 -4.004449200e-01 -2.277371382e-01 3.52 -8.641319028e-02 -4.098559913e-01 -1.579777849e-01 3.54 -8.566572546e-02 -4.306060729e-01 -1.163672456e-01 3.56 -8.782849163e-02 -4.567865509e-01 -1.019125600e-01 3.58 -9.314261390e-02 -4.800443759e-01 -1.086763321e-01 3.60 -9.967294514e-02 -4.904104247e-01 -1.349362549e-01 3.62 -1.063615820e-01 -4.786297077e-01 -1.780807844e-01 3.64 -1.139820416e-01 -4.429111547e-01 -2.295861774e-01 3.66 -1.232028121e-01 -3.873617046e-01 -2.795719340e-01 3.68 -1.344483338e-01 -3.187782431e-01 -3.180723990e-01 3.70 -1.477905254e-01 -2.451054348e-01 -3.365323561e-01 3.72 -1.629171725e-01 -1.741347431e-01 -3.295491285e-01 3.74 -1.797651014e-01 -1.127526467e-01 -2.975506964e-01 3.76 -1.985810255e-01 -6.599535147e-02 -2.487306357e-01 3.78 -2.196120864e-01 -3.652009275e-02 -1.939230446e-01 3.80 -2.430840356e-01 -2.461809097e-02 -1.434239053e-01 3.82 -2.688147575e-01 -2.534292666e-02 -1.053404025e-01 3.84 -2.962040031e-01 -3.666763129e-02 -8.464595631e-02 3.86 -3.246458510e-01 -5.778275301e-02 -8.291302537e-02 3.88 -3.535585225e-01 -8.730470974e-02 -9.863119805e-02 3.90 -3.822765859e-01 -1.233518858e-01 -1.279517737e-01 3.92 -4.100550401e-01 -1.636552251e-01 -1.656632064e-01 3.94 -4.361633096e-01 -2.057383800e-01 -2.061925677e-01 3.96 -4.599158771e-01 -2.472834562e-01 -2.445780199e-01 3.98 -4.806504405e-01 -2.867697367e-01 -2.775084433e-01 4.00 -4.977158396e-01 -3.233695609e-01 -3.031163218e-01 4.02 -5.104656238e-01 -3.566927384e-01 -3.205316860e-01 4.04 -5.183015025e-01 -3.865635645e-01 -3.298330155e-01 4.06 -5.209094815e-01 -4.130569234e-01 -3.319816178e-01 4.08 -5.189965037e-01 -4.362593097e-01 -3.280101782e-01 4.10 -5.136091263e-01 -4.562593331e-01 -3.189399064e-01 4.12 -5.057907878e-01 -4.731467245e-01 -3.057858485e-01 4.14 -4.965920544e-01 -4.870117201e-01 -2.895616078e-01 4.16 -4.870598440e-01 -4.979449727e-01 -2.712817724e-01 4.18 -4.779411060e-01 -5.060131857e-01 -2.519240766e-01 4.20 -4.697312502e-01 -5.112147567e-01 -2.322808624e-01 4.22 -4.629347825e-01 -5.135353551e-01 -2.131017952e-01 4.24 -4.580730522e-01 -5.129569774e-01 -1.951532424e-01 4.26 -4.556811063e-01 -5.094390494e-01 -1.791774485e-01 4.28 -4.562896198e-01 -5.027812511e-01 -1.656880615e-01 4.30 -4.604165768e-01 -4.927490534e-01 -1.550714035e-01 4.32 -4.681019071e-01 -4.797601561e-01 -1.477113162e-01 4.34 -4.783580873e-01 -4.646209822e-01 -1.439608390e-01 4.36 -4.900004818e-01 -4.479445242e-01 -1.438667282e-01 4.38 -5.018056461e-01 -4.302281330e-01 -1.472973464e-01 4.40 -5.125530718e-01 -4.119712852e-01 -1.538349214e-01 4.42 -5.210487601e-01 -3.936997698e-01 -1.629629196e-01 4.44 -5.261577259e-01 -3.760227062e-01 -1.745352983e-01 4.46 -5.273456282e-01 -3.595698428e-01 -1.884080219e-01 4.48 -5.244832819e-01 -3.449769390e-01 -2.044348298e-01 4.50 -5.174516021e-01 -3.328849197e-01 -2.224671267e-01 4.52 -5.061325503e-01 -3.239373903e-01 -2.423539057e-01 4.54 -4.904070687e-01 -3.187945028e-01 -2.639645825e-01 4.56 -4.701945530e-01 -3.182142231e-01 -2.873173265e-01 4.58 -4.460216266e-01 -3.227046846e-01 -3.124928450e-01 4.60 -4.189583142e-01 -3.320855026e-01 -3.395692151e-01 4.62 -3.900967255e-01 -3.460704291e-01 -3.686215333e-01 4.64 -3.605154836e-01 -3.643678881e-01 -3.997217569e-01 4.66 -3.312689722e-01 -3.865561744e-01 -4.327849536e-01 4.68 -3.033710322e-01 -4.118004671e-01 -4.672865936e-01 4.70 -2.778320043e-01 -4.391827618e-01 -5.026319921e-01 4.72 -2.556153898e-01 -4.677926814e-01 -5.382374295e-01 4.74 -2.371695793e-01 -4.967286757e-01 -5.735304160e-01 4.76 -2.226468686e-01 -5.250990057e-01 -6.079502018e-01 4.78 -2.121991208e-01 -5.520211809e-01 -6.409472457e-01 4.80 -2.059793255e-01 -5.766213334e-01 -6.719838945e-01 4.82 -2.039703336e-01 -5.980203795e-01 -7.005134215e-01 4.84 -2.055340719e-01 -6.153156676e-01 -7.259067021e-01 4.86 -2.098118430e-01 -6.279421140e-01 -7.475172915e-01 4.88 -2.159705851e-01 -6.355512406e-01 -7.647005732e-01 4.90 -2.231791483e-01 -6.378167981e-01 -7.768109857e-01 4.92 -2.306050304e-01 -6.345531651e-01 -7.831977576e-01 4.94 -2.374153288e-01 -6.256248717e-01 -7.832012702e-01 4.96 -2.427816253e-01 -6.109111022e-01 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