# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = AsGa # 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 2025-07-01 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 nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan 3.504814704e+02 3.504814704e+02 nan nan 0.84 nan nan nan nan 3.206486930e+02 3.206486930e+02 nan nan 0.86 nan nan nan nan 2.936232848e+02 2.936232848e+02 nan nan 0.88 nan nan nan nan 2.690479646e+02 2.690479646e+02 nan nan 0.90 nan nan nan nan 2.465771119e+02 2.465771119e+02 nan nan 0.92 3.823775383e+02 3.823775383e+02 nan nan 2.260178141e+02 2.260178141e+02 nan nan 0.94 3.537939463e+02 3.537939463e+02 nan nan 2.072256854e+02 2.072256854e+02 nan nan 0.96 3.276381756e+02 3.276381756e+02 nan nan 1.900744058e+02 1.900744058e+02 nan nan 0.98 3.035935488e+02 3.035935488e+02 nan nan 1.744596711e+02 1.744596711e+02 nan nan 1.00 2.813558036e+02 2.813558036e+02 nan nan 1.602556200e+02 1.602556200e+02 nan nan 1.02 2.606896834e+02 2.606896834e+02 nan nan 1.473268792e+02 1.473268792e+02 nan nan 1.04 2.414898980e+02 2.414898980e+02 3.318726869e+02 3.318726869e+02 1.355705655e+02 1.355705655e+02 3.686171168e+02 3.686171168e+02 1.06 2.236801624e+02 2.236801624e+02 3.090524301e+02 3.090524301e+02 1.248837808e+02 1.248837808e+02 3.453118720e+02 3.453118720e+02 1.08 2.071635699e+02 2.071635699e+02 2.880819143e+02 2.880819143e+02 1.151679517e+02 1.151679517e+02 3.231420773e+02 3.231420773e+02 1.10 1.918422586e+02 1.918422586e+02 2.687522265e+02 2.687522265e+02 1.063354648e+02 1.063354648e+02 3.019194206e+02 3.019194206e+02 1.12 1.776384399e+02 1.776384399e+02 2.508634408e+02 2.508634408e+02 9.828988357e+01 9.828988357e+01 2.824588416e+02 2.824588416e+02 1.14 1.644697631e+02 1.644697631e+02 2.342353790e+02 2.342353790e+02 9.094150264e+01 9.094150264e+01 2.637649344e+02 2.637649344e+02 1.16 1.522508599e+02 1.522508599e+02 2.187056009e+02 2.187056009e+02 8.419104211e+01 8.419104211e+01 2.460139333e+02 2.460139333e+02 1.18 1.408894881e+02 1.408894881e+02 2.041240521e+02 2.041240521e+02 7.794630113e+01 7.794630113e+01 2.290275732e+02 2.290275732e+02 1.20 1.303166405e+02 1.303166405e+02 1.904037110e+02 1.904037110e+02 7.215672636e+01 7.215672636e+01 2.131500653e+02 2.131500653e+02 1.22 1.204753014e+02 1.204753014e+02 1.774786911e+02 1.774786911e+02 6.678135033e+01 6.678135033e+01 1.981287752e+02 1.981287752e+02 1.24 1.113041658e+02 1.113041658e+02 1.653025036e+02 1.653025036e+02 6.179755040e+01 6.179755040e+01 1.839909118e+02 1.839909118e+02 1.26 1.027505429e+02 1.027505429e+02 1.538373236e+02 1.538373236e+02 5.719258128e+01 5.719258128e+01 1.709336151e+02 1.709336151e+02 1.28 9.475578232e+01 9.475578232e+01 1.430514810e+02 1.430514810e+02 5.294298124e+01 5.294298124e+01 1.582459787e+02 1.582459787e+02 1.30 8.727187111e+01 8.727187111e+01 1.329170320e+02 1.329170320e+02 4.902313692e+01 4.902313692e+01 1.467204952e+02 1.467204952e+02 1.32 8.027145315e+01 8.027145315e+01 1.233878467e+02 1.233878467e+02 4.539987664e+01 4.539987664e+01 1.358400371e+02 1.358400371e+02 1.34 7.373074337e+01 7.373074337e+01 1.144095732e+02 1.144095732e+02 4.203062271e+01 4.203062271e+01 1.257602257e+02 1.257602257e+02 1.36 6.762077170e+01 6.762077170e+01 1.059288713e+02 1.059288713e+02 3.887162762e+01 3.887162762e+01 1.162473617e+02 1.162473617e+02 1.38 6.191333291e+01 6.191333291e+01 9.789903729e+01 9.789903729e+01 3.588637886e+01 3.588637886e+01 1.074171596e+02 1.074171596e+02 1.40 5.657751303e+01 5.657751303e+01 9.028979771e+01 9.028979771e+01 3.305667010e+01 3.305667010e+01 9.901818995e+01 9.901818995e+01 1.42 5.159234786e+01 5.159234786e+01 8.309011117e+01 8.309011117e+01 3.038316149e+01 3.038316149e+01 9.125307593e+01 9.125307593e+01 1.44 4.694725348e+01 4.694725348e+01 7.628053238e+01 7.628053238e+01 2.785859509e+01 2.785859509e+01 8.388107079e+01 8.388107079e+01 1.46 4.262714989e+01 4.262714989e+01 6.984807419e+01 6.984807419e+01 2.547773618e+01 2.547773618e+01 7.704483216e+01 7.704483216e+01 1.48 3.861780607e+01 3.861780607e+01 6.378460804e+01 6.378460804e+01 2.323712785e+01 2.323712785e+01 7.059578885e+01 7.059578885e+01 1.50 3.490422039e+01 3.490422039e+01 5.807184482e+01 5.807184482e+01 2.113222001e+01 2.113222001e+01 6.453123319e+01 6.453123319e+01 1.52 3.146611775e+01 3.146611775e+01 5.269321797e+01 5.269321797e+01 1.915862774e+01 1.915862774e+01 5.885054288e+01 5.885054288e+01 1.54 2.827740474e+01 2.827740474e+01 4.763770891e+01 4.763770891e+01 1.731304385e+01 1.731304385e+01 5.347099886e+01 5.347099886e+01 1.56 2.531265610e+01 2.531265610e+01 4.289193301e+01 4.289193301e+01 1.558775339e+01 1.558775339e+01 4.840957600e+01 4.840957600e+01 1.58 2.254623270e+01 2.254623270e+01 3.844230322e+01 3.844230322e+01 1.397216638e+01 1.397216638e+01 4.365887793e+01 4.365887793e+01 1.60 1.995791505e+01 1.995791505e+01 3.428152577e+01 3.428152577e+01 1.245641767e+01 1.245641767e+01 3.921992233e+01 3.921992233e+01 1.62 1.753886495e+01 1.753886495e+01 3.040094127e+01 3.040094127e+01 1.103268714e+01 1.103268714e+01 3.507061451e+01 3.507061451e+01 1.64 1.528701003e+01 1.528701003e+01 2.679019430e+01 2.679019430e+01 9.694711904e+00 9.694711904e+00 3.120366570e+01 3.120366570e+01 1.66 1.319413540e+01 1.319413540e+01 2.343964290e+01 2.343964290e+01 8.440757028e+00 8.440757028e+00 2.761004796e+01 2.761004796e+01 1.68 1.125474109e+01 1.125474109e+01 2.034098581e+01 2.034098581e+01 7.271652097e+00 7.271652097e+00 2.427320022e+01 2.427320022e+01 1.70 9.464238835e+00 9.464238835e+00 1.748167045e+01 1.748167045e+01 6.184522628e+00 6.184522628e+00 2.118300777e+01 2.118300777e+01 1.72 7.815722571e+00 7.815722571e+00 1.484788332e+01 1.484788332e+01 5.175891840e+00 5.175891840e+00 1.832635769e+01 1.832635769e+01 1.74 6.302382925e+00 6.302382925e+00 1.242551058e+01 1.242551058e+01 4.241216609e+00 4.241216609e+00 1.568956471e+01 1.568956471e+01 1.76 4.920331374e+00 4.920331374e+00 1.020670467e+01 1.020670467e+01 3.375695929e+00 3.375695929e+00 1.326648324e+01 1.326648324e+01 1.78 3.664885720e+00 3.664885720e+00 8.183212618e+00 8.183212618e+00 2.575905996e+00 2.575905996e+00 1.102554327e+01 1.102554327e+01 1.80 2.528320051e+00 2.528320051e+00 6.345282506e+00 6.345282506e+00 1.838305617e+00 1.838305617e+00 8.972479359e+00 8.972479359e+00 1.82 1.501980573e+00 1.501980573e+00 4.682172783e+00 4.682172783e+00 1.158858784e+00 1.158858784e+00 7.093617602e+00 7.093617602e+00 1.84 5.785803793e-01 5.785803793e-01 3.182814852e+00 3.182814852e+00 5.335166130e-01 5.335166130e-01 5.363200483e+00 5.363200483e+00 1.86 -2.489549959e-01 -2.489549959e-01 1.838159820e+00 1.838159820e+00 -3.876649058e-02 -3.876649058e-02 3.794881516e+00 3.794881516e+00 1.88 -9.875508462e-01 -9.875508462e-01 6.389434682e-01 6.389434682e-01 -5.586102565e-01 -5.586102565e-01 2.380394638e+00 2.380394638e+00 1.90 -1.643676081e+00 -1.643676081e+00 -4.258546385e-01 -4.258546385e-01 -1.027758127e+00 -1.027758127e+00 1.104726121e+00 1.104726121e+00 1.92 -2.219721605e+00 -2.219721605e+00 -1.367431282e+00 -1.367431282e+00 -1.447786080e+00 -1.447786080e+00 -4.003670389e-02 -4.003670389e-02 1.94 -2.718331038e+00 -2.718331038e+00 -2.196609670e+00 -2.196609670e+00 -1.820304625e+00 -1.820304625e+00 -1.058849763e+00 -1.058849763e+00 1.96 -3.143998192e+00 -3.143998192e+00 -2.921471272e+00 -2.921471272e+00 -2.146924474e+00 -2.146924474e+00 -1.944231663e+00 -1.944231663e+00 1.98 -3.501626512e+00 -3.501626512e+00 -3.549156903e+00 -3.549156903e+00 -2.429282198e+00 -2.429282198e+00 -2.733367269e+00 -2.733367269e+00 2.00 -3.796671420e+00 -3.796671420e+00 -4.087715628e+00 -4.087715628e+00 -2.670103957e+00 -2.670103957e+00 -3.415712347e+00 -3.415712347e+00 2.02 -4.034651375e+00 -4.034651375e+00 -4.546139044e+00 -4.546139044e+00 -2.873421839e+00 -2.873421839e+00 -3.996262830e+00 -3.996262830e+00 2.04 -4.220860779e+00 -4.220860779e+00 -4.930337963e+00 -4.930337963e+00 -3.042875456e+00 -3.042875456e+00 -4.480949628e+00 -4.480949628e+00 2.06 -4.361744908e+00 -4.361744908e+00 -5.247442651e+00 -5.247442651e+00 -3.182646784e+00 -3.182646784e+00 -4.878936415e+00 -4.878936415e+00 2.08 -4.463709366e+00 -4.463709366e+00 -5.503742146e+00 -5.503742146e+00 -3.296572007e+00 -3.296572007e+00 -5.189461809e+00 -5.189461809e+00 2.10 -4.533159757e+00 -4.533159757e+00 -5.705091510e+00 -5.705091510e+00 -3.388298925e+00 -3.388298925e+00 -5.432665281e+00 -5.432665281e+00 2.12 -4.576390434e+00 -4.576390434e+00 -5.857329719e+00 -5.857329719e+00 -3.461469229e+00 -3.461469229e+00 -5.611671822e+00 -5.611671822e+00 2.14 -4.597624675e+00 -4.597624675e+00 -5.964346613e+00 -5.964346613e+00 -3.517775476e+00 -3.517775476e+00 -5.736261475e+00 -5.736261475e+00 2.16 -4.600130866e+00 -4.600130866e+00 -6.029144192e+00 -6.029144192e+00 -3.558022382e+00 -3.558022382e+00 -5.816371399e+00 -5.816371399e+00 2.18 -4.588147265e+00 -4.588147265e+00 -6.057230053e+00 -6.057230053e+00 -3.585161138e+00 -3.585161138e+00 -5.860895900e+00 -5.860895900e+00 2.20 -4.565562625e+00 -4.565562625e+00 -6.055699441e+00 -6.055699441e+00 -3.602159029e+00 -3.602159029e+00 -5.882124612e+00 -5.882124612e+00 2.22 -4.536107011e+00 -4.536107011e+00 -6.032078693e+00 -6.032078693e+00 -3.611983582e+00 -3.611983582e+00 -5.885762765e+00 -5.885762765e+00 2.24 -4.502746714e+00 -4.502746714e+00 -5.993063511e+00 -5.993063511e+00 -3.617186003e+00 -3.617186003e+00 -5.869751526e+00 -5.869751526e+00 2.26 -4.465590504e+00 -4.465590504e+00 -5.941867331e+00 -5.941867331e+00 -3.618502507e+00 -3.618502507e+00 -5.845641924e+00 -5.845641924e+00 2.28 -4.424045460e+00 -4.424045460e+00 -5.880675533e+00 -5.880675533e+00 -3.616031780e+00 -3.616031780e+00 -5.810573034e+00 -5.810573034e+00 2.30 -4.377913828e+00 -4.377913828e+00 -5.811687571e+00 -5.811687571e+00 -3.609887660e+00 -3.609887660e+00 -5.757729207e+00 -5.757729207e+00 2.32 -4.328180271e+00 -4.328180271e+00 -5.736713110e+00 -5.736713110e+00 -3.600188885e+00 -3.600188885e+00 -5.702478364e+00 -5.702478364e+00 2.34 -4.275658492e+00 -4.275658492e+00 -5.656109805e+00 -5.656109805e+00 -3.587054193e+00 -3.587054193e+00 -5.638363718e+00 -5.638363718e+00 2.36 -4.220899542e+00 -4.220899542e+00 -5.568714955e+00 -5.568714955e+00 -3.614096813e+00 -3.614096813e+00 -5.566145499e+00 -5.566145499e+00 2.38 -4.164450920e+00 -4.164450920e+00 -5.475178830e+00 -5.475178830e+00 -3.654732501e+00 -3.654732501e+00 -5.486539954e+00 -5.486539954e+00 2.40 -4.106894064e+00 -4.106894064e+00 -5.375914176e+00 -5.375914176e+00 -3.683443197e+00 -3.683443197e+00 -5.400284097e+00 -5.400284097e+00 2.42 -4.048842315e+00 -4.048842315e+00 -5.270904826e+00 -5.270904826e+00 -3.704357860e+00 -3.704357860e+00 -5.306606301e+00 -5.306606301e+00 2.44 -3.990910251e+00 -3.990910251e+00 -5.160740854e+00 -5.160740854e+00 -3.718244767e+00 -3.718244767e+00 -5.208769087e+00 -5.208769087e+00 2.46 -3.933246718e+00 -3.933246718e+00 -5.046271155e+00 -5.046271155e+00 -3.733941034e+00 -3.733941034e+00 -5.106042444e+00 -5.106042444e+00 2.48 -3.873913486e+00 -3.873913486e+00 -4.928377026e+00 -4.928377026e+00 -3.741015355e+00 -3.741015355e+00 -4.999597791e+00 -4.999597791e+00 2.50 -3.812747737e+00 -3.812747737e+00 -4.808032508e+00 -4.808032508e+00 -3.740485896e+00 -3.740485896e+00 -4.890577139e+00 -4.890577139e+00 2.52 -3.750102115e+00 -3.750102115e+00 -4.686389033e+00 -4.686389033e+00 -3.733476645e+00 -3.733476645e+00 -4.779950916e+00 -4.779950916e+00 2.54 -3.686662669e+00 -3.686662669e+00 -4.564618046e+00 -4.564618046e+00 -3.720822437e+00 -3.720822437e+00 -4.668593155e+00 -4.668593155e+00 2.56 -3.623153047e+00 -3.623153047e+00 -4.443890989e+00 -4.443890989e+00 -3.703119225e+00 -3.703119225e+00 -4.557417386e+00 -4.557417386e+00 2.58 -3.560296895e+00 -3.560296895e+00 -4.325379304e+00 -4.325379304e+00 -3.680835812e+00 -3.680835812e+00 -4.447284644e+00 -4.447284644e+00 2.60 -3.498768760e+00 -3.498768760e+00 -4.210184042e+00 -4.210184042e+00 -3.654584601e+00 -3.654584601e+00 -4.323646057e+00 -4.323646057e+00 2.62 -3.483090306e+00 -3.483090306e+00 -4.098734894e+00 -4.098734894e+00 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