# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = C3W # 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 2023-04-18 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 7.883125441e+03 nan nan 0.80 6.323060681e+03 nan nan 0.82 5.066990813e+03 nan nan 0.84 4.064843942e+03 nan nan 0.86 3.276517304e+03 7.098280584e+03 nan 0.88 2.651415655e+03 5.797096082e+03 7.384025930e+03 0.90 2.158911074e+03 4.753539364e+03 6.047750695e+03 0.92 1.766972524e+03 3.912120496e+03 4.972718804e+03 0.94 1.454641020e+03 3.231464509e+03 4.112944316e+03 0.96 1.202697222e+03 2.674705624e+03 3.421780409e+03 0.98 9.994310981e+02 2.214213088e+03 2.855841593e+03 1.00 8.366723182e+02 1.836978105e+03 2.395535105e+03 1.02 7.025899349e+02 1.532634082e+03 2.017147388e+03 1.04 5.903622699e+02 1.285233460e+03 1.701343192e+03 1.06 4.968638923e+02 1.077974788e+03 1.441451716e+03 1.08 4.198054475e+02 9.058530407e+02 1.226978955e+03 1.10 3.542096591e+02 7.647253457e+02 1.043876817e+03 1.12 2.984365625e+02 6.505070585e+02 8.838138496e+02 1.14 2.512280385e+02 5.569825248e+02 7.437191517e+02 1.16 2.117402179e+02 4.768463495e+02 6.228923112e+02 1.18 1.778789304e+02 4.071234420e+02 5.203344502e+02 1.20 1.484069675e+02 3.465996858e+02 4.331674164e+02 1.22 1.231673480e+02 2.944676745e+02 3.601278065e+02 1.24 1.017974492e+02 2.494534595e+02 2.999000126e+02 1.26 8.382972251e+01 2.109812069e+02 2.507958513e+02 1.28 6.875883242e+01 1.787744224e+02 2.107460743e+02 1.30 5.605714615e+01 1.522082723e+02 1.778223401e+02 1.32 4.533426504e+01 1.296796289e+02 1.500696363e+02 1.34 3.631291222e+01 1.105224029e+02 1.266659864e+02 1.36 2.869449668e+01 9.439297024e+01 1.070721118e+02 1.38 2.225893020e+01 8.084419164e+01 9.070772180e+01 1.40 1.684179484e+01 6.942326758e+01 7.701015834e+01 1.42 1.229189290e+01 5.975257110e+01 6.544549668e+01 1.44 8.504945129e+00 5.150695920e+01 5.562304855e+01 1.46 5.417635492e+00 4.438695693e+01 4.735930721e+01 1.48 2.976784735e+00 3.814068017e+01 4.045606405e+01 1.50 1.107761041e+00 3.258085094e+01 3.452532858e+01 1.52 -2.545653647e-01 2.759124817e+01 2.943882976e+01 1.54 -1.208636935e+00 2.311785416e+01 2.510966417e+01 1.56 -1.860298764e+00 1.912793841e+01 2.144581444e+01 1.58 -2.307791468e+00 1.557358806e+01 1.834790419e+01 1.60 -2.628942424e+00 1.239363351e+01 1.569586281e+01 1.62 -2.881851529e+00 9.559848323e+00 1.340283120e+01 1.64 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-3.962754001e+00 2.36 -3.109122339e+00 -3.399158980e+00 -3.816974508e+00 2.38 -3.036994851e+00 -3.366851614e+00 -3.687359038e+00 2.40 -2.964630995e+00 -3.341315434e+00 -3.572427729e+00 2.42 -2.891237516e+00 -3.320530579e+00 -3.470972183e+00 2.44 -2.816167025e+00 -3.302443116e+00 -3.381556335e+00 2.46 -2.738932172e+00 -3.285030247e+00 -3.302613706e+00 2.48 -2.659212382e+00 -3.266375391e+00 -3.232533542e+00 2.50 -2.576860407e+00 -3.244743832e+00 -3.169733481e+00 2.52 -2.491913213e+00 -3.218649112e+00 -3.112717460e+00 2.54 -2.404607732e+00 -3.186901902e+00 -3.060118503e+00 2.56 -2.315398027e+00 -3.148636233e+00 -3.010726945e+00 2.58 -2.226209940e+00 -3.103311818e+00 -2.963505294e+00 2.60 -2.140353244e+00 -3.050695057e+00 -2.917591490e+00 2.62 -2.058545043e+00 -2.990824271e+00 -2.872292651e+00 2.64 -1.981318712e+00 -2.923966363e+00 -2.827071574e+00 2.66 -1.909070621e+00 -2.850572172e+00 -2.781528260e+00 2.68 -1.842033950e+00 -2.771236513e+00 -2.735378636e+00 2.70 -1.780260198e+00 -2.686666705e+00 -2.688432368e+00 2.72 -1.723596069e+00 -2.597662623e+00 -2.640571434e+00 2.74 -1.669935352e+00 -2.508501379e+00 -2.591730698e+00 2.76 -1.617690786e+00 -2.422822608e+00 -2.541881436e+00 2.78 -1.566426360e+00 -2.340879602e+00 -2.491018348e+00 2.80 -1.515594834e+00 -2.262776765e+00 -2.439150306e+00 2.82 -1.464579890e+00 -2.188480146e+00 -2.386294735e+00 2.84 -1.412744539e+00 -2.117833932e+00 -2.332475308e+00 2.86 -1.359481914e+00 -2.050581554e+00 -2.277722393e+00 2.88 -1.304264326e+00 -1.986389849e+00 -2.222075535e+00 2.90 -1.246686623e+00 -1.924325847e+00 -2.165587163e+00 2.92 -1.186500380e+00 -1.863094556e+00 -2.108326647e+00 2.94 -1.123636328e+00 -1.802375608e+00 -2.050383871e+00 2.96 -1.058213501e+00 -1.741885481e+00 -1.991871564e+00 2.98 -9.905347560e-01 -1.681377224e+00 -1.932925796e+00 3.00 -9.210695536e-01 -1.620653461e+00 -1.873704277e+00 3.02 -8.504258983e-01 -1.559575392e+00 -1.814382354e+00 3.04 -7.793141852e-01 -1.498067697e+00 -1.755146932e+00 3.06 -7.085062046e-01 -1.436119564e+00 -1.696188824e+00 3.08 -6.387927330e-01 -1.373782288e+00 -1.637694329e+00 3.10 -5.709429844e-01 -1.311164065e+00 -1.579837033e+00 3.12 -5.056687468e-01 -1.248422747e+00 -1.522770929e+00 3.14 -4.435953690e-01 -1.185757326e+00 -1.466625906e+00 3.16 -3.852409676e-01 -1.123398936e+00 -1.411489814e+00 3.18 -3.310043954e-01 -1.061602049e+00 -1.357088692e+00 3.20 -2.811617411e-01 -1.000636430e+00 -1.303011711e+00 3.22 -2.358704763e-01 -9.407802523e-01 -1.248903512e+00 3.24 -1.951798904e-01 -8.823145875e-01 -1.194486788e+00 3.26 -1.590461725e-01 -8.255193265e-01 -1.139580104e+00 3.28 -1.273504111e-01 -7.706704174e-01 -1.084109938e+00 3.30 -9.991786871e-02 -7.180381812e-01 -1.028116267e+00 3.32 -7.653709892e-02 -6.678863752e-01 -9.717514954e-01 3.34 -5.692343330e-02 -6.203176871e-01 -9.150231738e-01 3.36 -4.058001600e-02 -5.748309120e-01 -8.570680179e-01 3.38 -2.725436873e-02 -5.310926002e-01 -7.981740467e-01 3.40 -1.674988305e-02 -4.882626207e-01 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