# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn # implementation = 2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1 # composition = MnNi # 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 2024-01-04 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 5.585927705e+02 5.585927705e+02 nan nan 0.78 nan nan nan nan 5.027876473e+02 5.027876473e+02 nan nan 0.80 nan nan nan nan 4.530084811e+02 4.530084811e+02 nan nan 0.82 nan nan nan nan 4.084775164e+02 4.084775164e+02 nan nan 0.84 nan nan nan nan 3.686407539e+02 3.686407539e+02 nan nan 0.86 5.973565492e+02 5.973565492e+02 nan nan 3.329613172e+02 3.329613172e+02 nan nan 0.88 5.444983547e+02 5.444983547e+02 nan nan 3.008379528e+02 3.008379528e+02 nan nan 0.90 4.968860116e+02 4.968860116e+02 nan nan 2.719834885e+02 2.719834885e+02 nan nan 0.92 4.537430083e+02 4.537430083e+02 nan nan 2.463205677e+02 2.463205677e+02 nan nan 0.94 4.145170488e+02 4.145170488e+02 nan nan 2.237994374e+02 2.237994374e+02 nan nan 0.96 3.788167983e+02 3.788167983e+02 nan nan 2.040285760e+02 2.040285760e+02 nan nan 0.98 3.462870635e+02 3.462870635e+02 5.020723726e+02 5.020723726e+02 1.864754921e+02 1.864754921e+02 5.458726324e+02 5.458726324e+02 1.00 3.164345698e+02 3.164345698e+02 4.626846778e+02 4.626846778e+02 1.706946051e+02 1.706946051e+02 5.025913734e+02 5.025913734e+02 1.02 2.889585202e+02 2.889585202e+02 4.262657413e+02 4.262657413e+02 1.564676264e+02 1.564676264e+02 4.631630301e+02 4.631630301e+02 1.04 2.636629709e+02 2.636629709e+02 3.927654380e+02 3.927654380e+02 1.436895511e+02 1.436895511e+02 4.272983029e+02 4.272983029e+02 1.06 2.406428800e+02 2.406428800e+02 3.621630484e+02 3.621630484e+02 1.322685177e+02 1.322685177e+02 3.946252474e+02 3.946252474e+02 1.08 2.198856664e+02 2.198856664e+02 3.343732720e+02 3.343732720e+02 1.221418401e+02 1.221418401e+02 3.646596929e+02 3.646596929e+02 1.10 2.011254879e+02 2.011254879e+02 3.089791444e+02 3.089791444e+02 1.131172976e+02 1.131172976e+02 3.369208205e+02 3.369208205e+02 1.12 1.840466977e+02 1.840466977e+02 2.855166848e+02 2.855166848e+02 1.049839126e+02 1.049839126e+02 3.110603888e+02 3.110603888e+02 1.14 1.683433374e+02 1.683433374e+02 2.635850695e+02 2.635850695e+02 9.753811413e+01 9.753811413e+01 2.868534725e+02 2.868534725e+02 1.16 1.538630540e+02 1.538630540e+02 2.429019939e+02 2.429019939e+02 9.061326156e+01 9.061326156e+01 2.642881906e+02 2.642881906e+02 1.18 1.405496877e+02 1.405496877e+02 2.233287255e+02 2.233287255e+02 8.410617862e+01 8.410617862e+01 2.434130895e+02 2.434130895e+02 1.20 1.283565806e+02 1.283565806e+02 2.048436743e+02 2.048436743e+02 7.798743475e+01 7.798743475e+01 2.241635968e+02 2.241635968e+02 1.22 1.172322797e+02 1.172322797e+02 1.875005999e+02 1.875005999e+02 7.226559536e+01 7.226559536e+01 2.064551089e+02 2.064551089e+02 1.24 1.070789355e+02 1.070789355e+02 1.713387981e+02 1.713387981e+02 6.694154520e+01 6.694154520e+01 1.901035095e+02 1.901035095e+02 1.26 9.777623234e+01 9.777623234e+01 1.564176768e+02 1.564176768e+02 6.204665108e+01 6.204665108e+01 1.748696694e+02 1.748696694e+02 1.28 8.921696410e+01 8.921696410e+01 1.427539486e+02 1.427539486e+02 5.759503790e+01 5.759503790e+01 1.605789364e+02 1.605789364e+02 1.30 8.130791078e+01 8.130791078e+01 1.302212013e+02 1.302212013e+02 5.353547482e+01 5.353547482e+01 1.471053815e+02 1.471053815e+02 1.32 7.394998872e+01 7.394998872e+01 1.186618535e+02 1.186618535e+02 4.963627422e+01 4.963627422e+01 1.343857920e+02 1.343857920e+02 1.34 6.709838541e+01 6.709838541e+01 1.079252812e+02 1.079252812e+02 4.576443886e+01 4.576443886e+01 1.224224629e+02 1.224224629e+02 1.36 6.075631839e+01 6.075631839e+01 9.787262304e+01 9.787262304e+01 4.205449944e+01 4.205449944e+01 1.112217680e+02 1.112217680e+02 1.38 5.493273632e+01 5.493273632e+01 8.846555601e+01 8.846555601e+01 3.849602641e+01 3.849602641e+01 1.007948271e+02 1.007948271e+02 1.40 4.964640348e+01 4.964640348e+01 7.973418489e+01 7.973418489e+01 3.510917357e+01 3.510917357e+01 9.113706682e+01 9.113706682e+01 1.42 4.491811996e+01 4.491811996e+01 7.171167385e+01 7.171167385e+01 3.192000153e+01 3.192000153e+01 8.221014447e+01 8.221014447e+01 1.44 4.072857214e+01 4.072857214e+01 6.437764194e+01 6.437764194e+01 2.893865508e+01 2.893865508e+01 7.397913010e+01 7.397913010e+01 1.46 3.700764051e+01 3.700764051e+01 5.767281745e+01 5.767281745e+01 2.615460475e+01 2.615460475e+01 6.641811921e+01 6.641811921e+01 1.48 3.368179492e+01 3.368179492e+01 5.151444057e+01 5.151444057e+01 2.354558306e+01 2.354558306e+01 5.949312371e+01 5.949312371e+01 1.50 3.067403731e+01 3.067403731e+01 4.582606933e+01 4.582606933e+01 2.108858523e+01 2.108858523e+01 5.315700470e+01 5.315700470e+01 1.52 2.770833801e+01 2.770833801e+01 4.054866858e+01 4.054866858e+01 1.875943133e+01 1.875943133e+01 4.737486768e+01 4.737486768e+01 1.54 2.476241663e+01 2.476241663e+01 3.563066349e+01 3.563066349e+01 1.653628873e+01 1.653628873e+01 4.210463639e+01 4.210463639e+01 1.56 2.196625599e+01 2.196625599e+01 3.106826230e+01 3.106826230e+01 1.442131104e+01 1.442131104e+01 3.729576217e+01 3.729576217e+01 1.58 1.932575899e+01 1.932575899e+01 2.689001552e+01 2.689001552e+01 1.243459335e+01 1.243459335e+01 3.290619481e+01 3.290619481e+01 1.60 1.685069148e+01 1.685069148e+01 2.311873556e+01 2.311873556e+01 1.059427682e+01 1.059427682e+01 2.890120295e+01 2.890120295e+01 1.62 1.455433770e+01 1.455433770e+01 1.977401742e+01 1.977401742e+01 8.916012552e+00 8.916012552e+00 2.524710231e+01 2.524710231e+01 1.64 1.244822969e+01 1.244822969e+01 1.687473938e+01 1.687473938e+01 7.415309117e+00 7.415309117e+00 2.190899564e+01 2.190899564e+01 1.66 1.052309678e+01 1.052309678e+01 1.430908538e+01 1.430908538e+01 6.106475142e+00 6.106475142e+00 1.885269636e+01 1.885269636e+01 1.68 8.760245137e+00 8.760245137e+00 1.199343024e+01 1.199343024e+01 4.982150150e+00 4.982150150e+00 1.607261636e+01 1.607261636e+01 1.70 7.141035225e+00 7.141035225e+00 1.003569014e+01 1.003569014e+01 4.016982929e+00 4.016982929e+00 1.341229737e+01 1.341229737e+01 1.72 5.658378110e+00 5.658378110e+00 8.376477225e+00 8.376477225e+00 3.188951722e+00 3.188951722e+00 1.090399975e+01 1.090399975e+01 1.74 4.313265733e+00 4.313265733e+00 6.951922883e+00 6.951922883e+00 2.474521603e+00 2.474521603e+00 8.684520762e+00 8.684520762e+00 1.76 3.107123973e+00 3.107123973e+00 5.699174941e+00 5.699174941e+00 1.848635744e+00 1.848635744e+00 6.762635080e+00 6.762635080e+00 1.78 2.042226133e+00 2.042226133e+00 4.566698179e+00 4.566698179e+00 1.285452834e+00 1.285452834e+00 5.142119567e+00 5.142119567e+00 1.80 1.121690002e+00 1.121690002e+00 3.529303215e+00 3.529303215e+00 7.712109744e-01 7.712109744e-01 3.814897495e+00 3.814897495e+00 1.82 3.490512686e-01 3.490512686e-01 2.587356573e+00 2.587356573e+00 3.047373574e-01 3.047373574e-01 2.747822631e+00 2.747822631e+00 1.84 -2.758446521e-01 -2.758446521e-01 1.740493650e+00 1.740493650e+00 -1.146816080e-01 -1.146816080e-01 1.900129350e+00 1.900129350e+00 1.86 -7.690980156e-01 -7.690980156e-01 9.860576429e-01 9.860576429e-01 -4.878162130e-01 -4.878162130e-01 1.229320869e+00 1.229320869e+00 1.88 -1.152278415e+00 -1.152278415e+00 3.235839275e-01 3.235839275e-01 -8.154831864e-01 -8.154831864e-01 6.944037409e-01 6.944037409e-01 1.90 -1.446941835e+00 -1.446941835e+00 -2.483842106e-01 -2.483842106e-01 -1.098140547e+00 -1.098140547e+00 2.546069657e-01 2.546069657e-01 1.92 -1.674517942e+00 -1.674517942e+00 -7.371339405e-01 -7.371339405e-01 -1.337460065e+00 -1.337460065e+00 -1.298907856e-01 -1.298907856e-01 1.94 -1.856003506e+00 -1.856003506e+00 -1.154073433e+00 -1.154073433e+00 -1.538213311e+00 -1.538213311e+00 -4.820178347e-01 -4.820178347e-01 1.96 -2.010366567e+00 -2.010366567e+00 -1.509346478e+00 -1.509346478e+00 -1.705401029e+00 -1.705401029e+00 -8.077161256e-01 -8.077161256e-01 1.98 -2.150718532e+00 -2.150718532e+00 -1.813120986e+00 -1.813120986e+00 -1.844074189e+00 -1.844074189e+00 -1.111170508e+00 -1.111170508e+00 2.00 -2.282259024e+00 -2.282259024e+00 -2.075659098e+00 -2.075659098e+00 -1.959374347e+00 -1.959374347e+00 -1.397071200e+00 -1.397071200e+00 2.02 -2.408306342e+00 -2.408306342e+00 -2.306702313e+00 -2.306702313e+00 -2.056639294e+00 -2.056639294e+00 -1.668463723e+00 -1.668463723e+00 2.04 -2.527028572e+00 -2.527028572e+00 -2.510323100e+00 -2.510323100e+00 -2.138425687e+00 -2.138425687e+00 -1.920817821e+00 -1.920817821e+00 2.06 -2.635882156e+00 -2.635882156e+00 -2.688954547e+00 -2.688954547e+00 -2.206363789e+00 -2.206363789e+00 -2.148793892e+00 -2.148793892e+00 2.08 -2.733172175e+00 -2.733172175e+00 -2.845023860e+00 -2.845023860e+00 -2.262073098e+00 -2.262073098e+00 -2.352069612e+00 -2.352069612e+00 2.10 -2.817366163e+00 -2.817366163e+00 -2.980921049e+00 -2.980921049e+00 -2.306827148e+00 -2.306827148e+00 -2.531078825e+00 -2.531078825e+00 2.12 -2.888722665e+00 -2.888722665e+00 -3.100301724e+00 -3.100301724e+00 -2.341933145e+00 -2.341933145e+00 -2.686304935e+00 -2.686304935e+00 2.14 -2.949290526e+00 -2.949290526e+00 -3.204608917e+00 -3.204608917e+00 -2.367587604e+00 -2.367587604e+00 -2.819705756e+00 -2.819705756e+00 2.16 -3.001310604e+00 -3.001310604e+00 -3.294498811e+00 -3.294498811e+00 -2.383337783e+00 -2.383337783e+00 -2.934368911e+00 -2.934368911e+00 2.18 -3.047478558e+00 -3.047478558e+00 -3.370580377e+00 -3.370580377e+00 -2.388689136e+00 -2.388689136e+00 -3.033345839e+00 -3.033345839e+00 2.20 -3.088616585e+00 -3.088616585e+00 -3.433178154e+00 -3.433178154e+00 -2.383106510e+00 -2.383106510e+00 -3.119723867e+00 -3.119723867e+00 2.22 -3.124680470e+00 -3.124680470e+00 -3.482467233e+00 -3.482467233e+00 -2.367209049e+00 -2.367209049e+00 -3.196627324e+00 -3.196627324e+00 2.24 -3.155640466e+00 -3.155640466e+00 -3.519182321e+00 -3.519182321e+00 -2.341994119e+00 -2.341994119e+00 -3.267341126e+00 -3.267341126e+00 2.26 -3.181177629e+00 -3.181177629e+00 -3.545890329e+00 -3.545890329e+00 -2.309821889e+00 -2.309821889e+00 -3.333766253e+00 -3.333766253e+00 2.28 -3.200614457e+00 -3.200614457e+00 -3.565197796e+00 -3.565197796e+00 -2.273351273e+00 -2.273351273e+00 -3.395921231e+00 -3.395921231e+00 2.30 -3.213270496e+00 -3.213270496e+00 -3.579678714e+00 -3.579678714e+00 -2.235226612e+00 -2.235226612e+00 -3.453545843e+00 -3.453545843e+00 2.32 -3.218768354e+00 -3.218768354e+00 -3.591823824e+00 -3.591823824e+00 -2.198051718e+00 -2.198051718e+00 -3.506238018e+00 -3.506238018e+00 2.34 -3.217552346e+00 -3.217552346e+00 -3.603818541e+00 -3.603818541e+00 -2.164257718e+00 -2.164257718e+00 -3.553130577e+00 -3.553130577e+00 2.36 -3.210213140e+00 -3.210213140e+00 -3.617185320e+00 -3.617185320e+00 -2.135062034e+00 -2.135062034e+00 -3.593557829e+00 -3.593557829e+00 2.38 -3.197346005e+00 -3.197346005e+00 -3.631001490e+00 -3.631001490e+00 -2.109504527e+00 -2.109504527e+00 -3.627556781e+00 -3.627556781e+00 2.40 -3.179530226e+00 -3.179530226e+00 -3.643907860e+00 -3.643907860e+00 -2.086385540e+00 -2.086385540e+00 -3.655459917e+00 -3.655459917e+00 2.42 -3.157058729e+00 -3.157058729e+00 -3.654261498e+00 -3.654261498e+00 -2.064501946e+00 -2.064501946e+00 -3.676953183e+00 -3.676953183e+00 2.44 -3.130287130e+00 -3.130287130e+00 -3.660598157e+00 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