# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Mendelev-M-I--Fe-Ni-Cr # implementation = 2019--Mendelev-M-I--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Fe3Ni # 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 7.493499705e+05 nan nan 0.96 6.931873654e+05 nan nan 0.98 6.415352193e+05 nan nan 1.00 5.939512105e+05 nan nan 1.02 5.500441374e+05 nan nan 1.04 5.094666890e+05 7.118459388e+05 nan 1.06 4.719103322e+05 6.629709086e+05 7.366464445e+05 1.08 4.371007265e+05 6.176663271e+05 6.872991203e+05 1.10 4.047932037e+05 5.756122779e+05 6.414908893e+05 1.12 3.747681380e+05 5.365228040e+05 5.989106062e+05 1.14 3.468287210e+05 5.001417910e+05 5.592791738e+05 1.16 3.207981708e+05 4.662399233e+05 5.223466074e+05 1.18 2.965173622e+05 4.346110576e+05 4.878888714e+05 1.20 2.738426470e+05 4.050690990e+05 4.557036444e+05 1.22 2.526443215e+05 3.774460833e+05 4.256080563e+05 1.24 2.328051590e+05 3.515900943e+05 3.974365143e+05 1.26 2.142190036e+05 3.273632083e+05 3.710382659e+05 1.28 1.967894075e+05 3.046398572e+05 3.462764858e+05 1.30 1.804286602e+05 2.833057976e+05 3.230268250e+05 1.32 1.650570982e+05 2.632567935e+05 3.011761397e+05 1.34 1.506021214e+05 2.443978322e+05 2.806213985e+05 1.36 1.369973680e+05 2.266424419e+05 2.612685793e+05 1.38 1.241821465e+05 2.099119693e+05 2.430318676e+05 1.40 1.121007906e+05 1.941345296e+05 2.258329305e+05 1.42 1.007021382e+05 1.792442203e+05 2.095999855e+05 1.44 8.993921354e+04 1.651804560e+05 1.942671158e+05 1.46 7.976893326e+04 1.518875692e+05 1.797735754e+05 1.48 7.015173080e+04 1.393143948e+05 1.660634347e+05 1.50 6.105114114e+04 1.274136561e+05 1.530850877e+05 1.52 5.243355797e+04 1.161415538e+05 1.407908540e+05 1.54 4.426803561e+04 1.054575342e+05 1.291367005e+05 1.56 3.652601965e+04 9.532408291e+04 1.180819624e+05 1.58 2.918104198e+04 8.570655089e+04 1.075890523e+05 1.60 2.220854091e+04 7.657294013e+04 9.762308581e+04 1.62 1.618310068e+04 6.789360574e+04 8.815169158e+04 1.64 1.173602116e+04 5.964102629e+04 7.914490887e+04 1.66 8.470451584e+03 5.178967891e+04 7.057506033e+04 1.68 6.080788213e+03 4.431588468e+04 6.241660166e+04 1.70 4.338974463e+03 3.719764746e+04 5.464586096e+04 1.72 3.075061789e+03 3.041456105e+04 4.724072895e+04 1.74 2.162606336e+03 2.394772472e+04 4.018054572e+04 1.76 1.507703220e+03 1.801607238e+04 3.344600930e+04 1.78 1.040760956e+03 1.343742017e+04 2.701904612e+04 1.80 7.103290728e+02 9.984274868e+03 2.088763841e+04 1.82 4.784842130e+02 7.387064512e+03 1.573642519e+04 1.84 3.173842439e+02 5.439666836e+03 1.181540542e+04 1.86 2.066792652e+02 3.984563366e+03 8.837823907e+03 1.88 1.315716522e+02 2.901529941e+03 6.582757971e+03 1.90 8.140066543e+01 2.098947646e+03 4.880078359e+03 1.92 4.848344993e+01 1.507112344e+03 3.598879249e+03 1.94 2.732439267e+01 1.073093822e+03 2.638539942e+03 1.96 1.405201508e+01 7.567892402e+02 1.921816837e+03 1.98 5.969446301e+00 5.278920521e+02 1.389507692e+03 2.00 1.223842418e+00 3.635656537e+02 9.963213949e+02 2.02 -1.426700001e+00 2.466857693e+02 7.077208983e+02 2.04 -2.806897256e+00 1.644313612e+02 4.973868015e+02 2.06 -3.458054579e+00 1.072281448e+02 3.452910356e+02 2.08 -3.718808129e+00 6.798651275e+01 2.362782494e+02 2.10 -3.794105832e+00 4.149050500e+01 1.589260449e+02 2.12 -3.802313692e+00 2.394777567e+01 1.046908572e+02 2.14 -3.803747755e+00 1.260131851e+01 6.718104844e+01 2.16 -3.821263468e+00 5.455473416e+00 4.162729385e+01 2.18 -3.856337935e+00 1.097844981e+00 2.451904185e+01 2.20 -3.899221824e+00 -1.456019778e+00 1.329528878e+01 2.22 -3.940727173e+00 -2.879539213e+00 6.106855678e+00 2.24 -3.982107872e+00 -3.622598758e+00 1.634406667e+00 2.26 -4.023904817e+00 -3.976677854e+00 -1.050382200e+00 2.28 -4.060750282e+00 -4.123035085e+00 -2.590593041e+00 2.30 -4.087911903e+00 -4.168144430e+00 -3.423734301e+00 2.32 -4.102650200e+00 -4.169614888e+00 -3.839915780e+00 2.34 -4.104100608e+00 -4.155055620e+00 -4.025284306e+00 2.36 -4.092522582e+00 -4.135193533e+00 -4.094214481e+00 2.38 -4.068380767e+00 -4.111703858e+00 -4.112681786e+00 2.40 -4.032414494e+00 -4.081370956e+00 -4.114959651e+00 2.42 -3.985840064e+00 -4.043613303e+00 -4.115426857e+00 2.44 -3.930937169e+00 -4.004695078e+00 -4.117644294e+00 2.46 -3.871407016e+00 -3.968632535e+00 -4.119373832e+00 2.48 -3.811655470e+00 -3.934266582e+00 -4.116466759e+00 2.50 -3.755531948e+00 -3.900596067e+00 -4.110479709e+00 2.52 -3.704649015e+00 -3.868650409e+00 -4.106820952e+00 2.54 -3.657997702e+00 -3.840549903e+00 -4.106195162e+00 2.56 -3.613567656e+00 -3.818068327e+00 -4.105561278e+00 2.58 -3.568695431e+00 -3.801667166e+00 -4.102295215e+00 2.60 -3.520751521e+00 -3.790402668e+00 -4.094536059e+00 2.62 -3.468376516e+00 -3.782397647e+00 -4.080875493e+00 2.64 -3.411519607e+00 -3.775255527e+00 -4.060101150e+00 2.66 -3.351195071e+00 -3.766449614e+00 -4.030850772e+00 2.68 -3.289319713e+00 -3.753818217e+00 -3.991985777e+00 2.70 -3.228091723e+00 -3.735887338e+00 -3.943261521e+00 2.72 -3.169165774e+00 -3.712052909e+00 -3.885689478e+00 2.74 -3.113581278e+00 -3.682639568e+00 -3.821467288e+00 2.76 -3.061871205e+00 -3.648793493e+00 -3.753939694e+00 2.78 -3.014166983e+00 -3.612158025e+00 -3.687209681e+00 2.80 -2.970270719e+00 -3.574287338e+00 -3.625183177e+00 2.82 -2.929689822e+00 -3.535876460e+00 -3.569867942e+00 2.84 -2.891743060e+00 -3.496974728e+00 -3.521582599e+00 2.86 -2.855706231e+00 -3.457746607e+00 -3.480259013e+00 2.88 -2.820882632e+00 -3.418464565e+00 -3.445581412e+00 2.90 -2.786649645e+00 -3.379394688e+00 -3.416997639e+00 2.92 -2.752490585e+00 -3.340668455e+00 -3.393710611e+00 2.94 -2.718014923e+00 -3.302144977e+00 -3.374680600e+00 2.96 -2.682971302e+00 -3.263326347e+00 -3.358677007e+00 2.98 -2.647258965e+00 -3.223783720e+00 -3.344362858e+00 3.00 -2.610944526e+00 -3.183515735e+00 -3.330418444e+00 3.02 -2.574285021e+00 -3.142832205e+00 -3.315700344e+00 3.04 -2.537683523e+00 -3.102172531e+00 -3.299281610e+00 3.06 -2.501591891e+00 -3.061929299e+00 -3.280394150e+00 3.08 -2.466449945e+00 -3.022368554e+00 -3.258442610e+00 3.10 -2.432631519e+00 -2.983609648e+00 -3.233020356e+00 3.12 -2.400397765e+00 -2.945662639e+00 -3.203916800e+00 3.14 -2.369864045e+00 -2.908527518e+00 -3.171116031e+00 3.16 -2.340987442e+00 -2.872300586e+00 -3.134786936e+00 3.18 -2.313582612e+00 -2.837069075e+00 -3.095265238e+00 3.20 -2.287374406e+00 -2.802829980e+00 -3.053028069e+00 3.22 -2.262094329e+00 -2.769500898e+00 -3.008661938e+00 3.24 -2.237544383e+00 -2.736937947e+00 -2.962825186e+00 3.26 -2.213524985e+00 -2.704955841e+00 -2.916206212e+00 3.28 -2.189818884e+00 -2.673348534e+00 -2.869479020e+00 3.30 -2.166205483e+00 -2.641909039e+00 -2.823257821e+00 3.32 -2.142476300e+00 -2.610447278e+00 -2.778052672e+00 3.34 -2.118450282e+00 -2.578805025e+00 -2.734228369e+00 3.36 -2.093976703e+00 -2.546867238e+00 -2.691969001e+00 3.38 -2.068916149e+00 -2.514569287e+00 -2.651250832e+00 3.40 -2.043137143e+00 -2.481899824e+00 -2.611826493e+00 3.42 -2.016520071e+00 -2.448899248e+00 -2.573263070e+00 3.44 -1.988961977e+00 -2.415653966e+00 -2.535150193e+00 3.46 -1.960382305e+00 -2.382286835e+00 -2.497226691e+00 3.48 -1.930729495e+00 -2.348944451e+00 -2.459432832e+00 3.50 -1.899982385e+00 -2.315782102e+00 -2.421886470e+00 3.52 -1.868144949e+00 -2.282947507e+00 -2.384753962e+00 3.54 -1.835245670e+00 -2.250564611e+00 -2.348208177e+00 3.56 -1.801337701e+00 -2.218718984e+00 -2.312412044e+00 3.58 -1.766498525e+00 -2.187446574e+00 -2.277506678e+00 3.60 -1.730829094e+00 -2.156727776e+00 -2.243603409e+00 3.62 -1.694452405e+00 -2.126489037e+00 -2.210779180e+00 3.64 -1.657511467e+00 -2.096614404e+00 -2.179074752e+00 3.66 -1.620166637e+00 -2.066969664e+00 -2.148495216e+00 3.68 -1.582592265e+00 -2.037441918e+00 -2.119012352e+00 3.70 -1.544972638e+00 -2.007980160e+00 -2.090568395e+00 3.72 -1.507497161e+00 -1.978564070e+00 -2.063080818e+00 3.74 -1.470354746e+00 -1.949172971e+00 -2.036447767e+00 3.76 -1.433727376e+00 -1.919784769e+00 -2.010553825e+00 3.78 -1.397782798e+00 -1.890376211e+00 -1.985275820e+00 3.80 -1.362666308e+00 -1.860923153e+00 -1.960488418e+00 3.82 -1.328491592e+00 -1.831400868e+00 -1.936069285e+00 3.84 -1.295330591e+00 -1.801784392e+00 -1.911903644e+00 3.86 -1.263202331e+00 -1.772048925e+00 -1.887888064e+00 3.88 -1.232060705e+00 -1.742170295e+00 -1.863933392e+00 3.90 -1.201781148e+00 -1.712125490e+00 -1.839966736e+00 3.92 -1.172146179e+00 -1.681893289e+00 -1.815932469e+00 3.94 -1.142842668e+00 -1.651454985e+00 -1.791792247e+00 3.96 -1.113569000e+00 -1.620795233e+00 -1.767524077e+00 3.98 -1.084123512e+00 -1.589903030e+00 -1.743120502e+00 4.00 -1.054386267e+00 -1.558772838e+00 -1.718586000e+00 4.02 -1.024295968e+00 -1.527405890e+00 -1.693933746e+00 4.04 -9.938312342e-01 -1.495811668e+00 -1.669181912e+00 4.06 -9.629959758e-01 -1.464009602e+00 -1.644349707e+00 4.08 -9.318085724e-01 -1.432030988e+00 -1.619453405e+00 4.10 -9.002946158e-01 -1.399921160e+00 -1.594502658e+00 4.12 -8.684829695e-01 -1.367741939e+00 -1.569497390e+00 4.14 -8.364049146e-01 -1.335574370e+00 -1.544425640e+00 4.16 -8.040961915e-01 -1.303521793e+00 -1.519262736e+00 4.18 -7.716017190e-01 -1.271709269e+00 -1.493972236e+00 4.20 -7.389828398e-01 -1.240258265e+00 -1.468509075e+00 4.22 -7.063269138e-01 -1.209267794e+00 -1.442825436e+00 4.24 -6.737591248e-01 -1.178814207e+00 -1.416879867e+00 4.26 -6.414563695e-01 -1.148952372e+00 -1.390649244e+00 4.28 -6.096631077e-01 -1.119717054e+00 -1.364127872e+00 4.30 -5.787089387e-01 -1.091124479e+00 -1.337313370e+00 4.32 -5.489918581e-01 -1.063174038e+00 -1.310204253e+00 4.34 -5.208383784e-01 -1.035850099e+00 -1.282799777e+00 4.36 -4.944505105e-01 -1.009123901e+00 -1.255099799e+00 4.38 -4.699264873e-01 -9.829554976e-01 -1.227104682e+00 4.40 -4.472815816e-01 -9.572957315e-01 -1.198815225e+00 4.42 -4.264667870e-01 -9.320882155e-01 -1.170232647e+00 4.44 -4.073853399e-01 -9.072712977e-01 -1.141358634e+00 4.46 -3.899071738e-01 -8.827799995e-01 -1.112195439e+00 4.48 -3.738813679e-01 -8.585479053e-01 -1.082746069e+00 4.50 -3.591466565e-01 -8.345090012e-01 -1.053014557e+00 4.52 -3.455401142e-01 -8.105994414e-01 -1.023006329e+00 4.54 -3.329038705e-01 -7.867592471e-01 -9.927286776e-01 4.56 -3.210901302e-01 -7.629339259e-01 -9.621913633e-01 4.58 -3.099656997e-01 -7.390760141e-01 -9.314073428e-01 4.60 -2.994132418e-01 -7.151465399e-01 -9.003936407e-01 4.62 -2.893312125e-01 -6.911164131e-01 -8.691723860e-01 4.64 -2.796385098e-01 -6.669677442e-01 -8.377720130e-01 4.66 -2.702621077e-01 -6.426951076e-01 -8.062286489e-01 4.68 -2.611532309e-01 -6.183067466e-01 -7.745877043e-01 4.70 -2.522349374e-01 -5.938257666e-01 -7.429056735e-01 4.72 -2.434567653e-01 -5.692912611e-01 -7.112521678e-01 4.74 -2.349361233e-01 -5.447594832e-01 -6.797121886e-01 4.76 -2.267608418e-01 -5.203050311e-01 -6.483886548e-01 4.78 -2.188403323e-01 -4.960220540e-01 -6.174052461e-01 4.80 -2.107636238e-01 -4.720255362e-01 -5.869094608e-01 4.82 -2.023117826e-01 -4.484510075e-01 -5.570735757e-01 4.84 -1.934108734e-01 -4.254372776e-01 -5.280701538e-01 4.86 -1.839289275e-01 -4.031080496e-01 -5.000460930e-01 4.88 -1.740954256e-01 -3.815697864e-01 -4.731210645e-01 4.90 -1.643026625e-01 -3.609114063e-01 -4.473886601e-01 4.92 -1.548150693e-01 -3.412040621e-01 -4.229177337e-01 4.94 -1.458295360e-01 -3.225010062e-01 -3.997539243e-01 4.96 -1.375081093e-01 -3.048379038e-01 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