# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Setyawan-W-Gao-N-Kurtz-R-J--W-Re # implementation = 2018--Setyawan-W--W-Re--LAMMPS--ipr1 # composition = ReW # 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 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 6.859920082e+03 6.859920082e+03 nan nan 0.78 nan nan nan nan 6.277826146e+03 6.277826146e+03 nan nan 0.80 nan nan nan nan 5.753427336e+03 5.753427336e+03 nan nan 0.82 nan nan nan nan 5.282180909e+03 5.282180909e+03 nan nan 0.84 nan nan nan nan 4.857692589e+03 4.857692589e+03 nan nan 0.86 7.218442350e+03 7.218442350e+03 nan nan 4.468338565e+03 4.468338565e+03 nan nan 0.88 6.671576732e+03 6.671576732e+03 nan nan 4.111247179e+03 4.111247179e+03 nan nan 0.90 6.177111453e+03 6.177111453e+03 nan nan 3.786713570e+03 3.786713570e+03 nan nan 0.92 5.730844353e+03 5.730844353e+03 nan nan 3.490827870e+03 3.490827870e+03 nan nan 0.94 5.326863662e+03 5.326863662e+03 nan nan 3.221915530e+03 3.221915530e+03 nan nan 0.96 4.959926241e+03 4.959926241e+03 nan nan 2.978337693e+03 2.978337693e+03 nan nan 0.98 4.625030518e+03 4.625030518e+03 6.172163702e+03 6.172163702e+03 2.759801905e+03 2.759801905e+03 6.543813547e+03 6.543813547e+03 1.00 4.307467595e+03 4.307467595e+03 5.752835802e+03 5.752835802e+03 2.564774789e+03 2.564774789e+03 6.093999942e+03 6.093999942e+03 1.02 4.013028187e+03 4.013028187e+03 5.372362601e+03 5.372362601e+03 2.390600226e+03 2.390600226e+03 5.680583671e+03 5.680583671e+03 1.04 3.738078258e+03 3.738078258e+03 5.024031676e+03 5.024031676e+03 2.233374274e+03 2.233374274e+03 5.300127177e+03 5.300127177e+03 1.06 3.481535282e+03 3.481535282e+03 4.706199171e+03 4.706199171e+03 2.091550122e+03 2.091550122e+03 4.949445379e+03 4.949445379e+03 1.08 3.243003048e+03 3.243003048e+03 4.414303635e+03 4.414303635e+03 1.962405582e+03 1.962405582e+03 4.625934238e+03 4.625934238e+03 1.10 3.021887556e+03 3.021887556e+03 4.145186514e+03 4.145186514e+03 1.844052046e+03 1.844052046e+03 4.327501268e+03 4.327501268e+03 1.12 2.817666773e+03 2.817666773e+03 3.896313174e+03 3.896313174e+03 1.735073080e+03 1.735073080e+03 4.050011781e+03 4.050011781e+03 1.14 2.630733305e+03 2.630733305e+03 3.665035960e+03 3.665035960e+03 1.634088348e+03 1.634088348e+03 3.793184714e+03 3.793184714e+03 1.16 2.459473320e+03 2.459473320e+03 3.448848560e+03 3.448848560e+03 1.539918690e+03 1.539918690e+03 3.546897399e+03 3.546897399e+03 1.18 2.302219731e+03 2.302219731e+03 3.245327263e+03 3.245327263e+03 1.451418299e+03 1.451418299e+03 3.313852079e+03 3.313852079e+03 1.20 2.157092735e+03 2.157092735e+03 3.052110238e+03 3.052110238e+03 1.367488310e+03 1.367488310e+03 3.096075289e+03 3.096075289e+03 1.22 2.022643561e+03 2.022643561e+03 2.851791487e+03 2.851791487e+03 1.278622192e+03 1.278622192e+03 2.892124959e+03 2.892124959e+03 1.24 1.897503964e+03 1.897503964e+03 2.660845608e+03 2.660845608e+03 1.194775565e+03 1.194775565e+03 2.700739847e+03 2.700739847e+03 1.26 1.780557154e+03 1.780557154e+03 2.481323257e+03 2.481323257e+03 1.115924761e+03 1.115924761e+03 2.522088247e+03 2.522088247e+03 1.28 1.670946948e+03 1.670946948e+03 2.313405264e+03 2.313405264e+03 1.041892185e+03 1.041892185e+03 2.355942656e+03 2.355942656e+03 1.30 1.567708031e+03 1.567708031e+03 2.156370498e+03 2.156370498e+03 9.723688142e+02 9.723688142e+02 2.200448878e+03 2.200448878e+03 1.32 1.469994534e+03 1.469994534e+03 2.009577522e+03 2.009577522e+03 9.070505146e+02 9.070505146e+02 2.054575876e+03 2.054575876e+03 1.34 1.377283163e+03 1.377283163e+03 1.872242180e+03 1.872242180e+03 8.456185422e+02 8.456185422e+02 1.916735886e+03 1.916735886e+03 1.36 1.289309086e+03 1.289309086e+03 1.743504520e+03 1.743504520e+03 7.877702581e+02 7.877702581e+02 1.784271408e+03 1.784271408e+03 1.38 1.205855379e+03 1.205855379e+03 1.622610275e+03 1.622610275e+03 7.332472779e+02 7.332472779e+02 1.659862797e+03 1.659862797e+03 1.40 1.121253563e+03 1.121253563e+03 1.508962329e+03 1.508962329e+03 6.818414530e+02 6.818414530e+02 1.543093087e+03 1.543093087e+03 1.42 1.039320300e+03 1.039320300e+03 1.402102026e+03 1.402102026e+03 6.333807491e+02 6.333807491e+02 1.433511760e+03 1.433511760e+03 1.44 9.623606574e+02 9.623606574e+02 1.301607642e+03 1.301607642e+03 5.876936432e+02 5.876936432e+02 1.330659741e+03 1.330659741e+03 1.46 8.901578329e+02 8.901578329e+02 1.207075782e+03 1.207075782e+03 5.446072830e+02 5.446072830e+02 1.233004031e+03 1.233004031e+03 1.48 8.224062495e+02 8.224062495e+02 1.118112434e+03 1.118112434e+03 5.039445820e+02 5.039445820e+02 1.141262986e+03 1.141262986e+03 1.50 7.588087305e+02 7.588087305e+02 1.034434376e+03 1.034434376e+03 4.655873748e+02 4.655873748e+02 1.055201182e+03 1.055201182e+03 1.52 6.990902225e+02 6.990902225e+02 9.558280227e+02 9.558280227e+02 4.294429585e+02 4.294429585e+02 9.744798935e+02 9.744798935e+02 1.54 6.430066090e+02 6.430066090e+02 8.820123167e+02 8.820123167e+02 3.953887388e+02 3.953887388e+02 8.987997718e+02 8.987997718e+02 1.56 5.903424538e+02 5.903424538e+02 8.127317953e+02 8.127317953e+02 3.633169311e+02 3.633169311e+02 8.278549831e+02 8.278549831e+02 1.58 5.409077421e+02 5.409077421e+02 7.477641364e+02 7.477641364e+02 3.331378841e+02 3.331378841e+02 7.613306640e+02 7.613306640e+02 1.60 4.945320942e+02 4.945320942e+02 6.868965446e+02 6.868965446e+02 3.047943067e+02 3.047943067e+02 6.989409204e+02 6.989409204e+02 1.62 4.510677716e+02 4.510677716e+02 6.299635862e+02 6.299635862e+02 2.782588683e+02 2.782588683e+02 6.404556756e+02 6.404556756e+02 1.64 4.103716361e+02 4.103716361e+02 5.767721625e+02 5.767721625e+02 2.534568005e+02 2.534568005e+02 5.857022963e+02 5.857022963e+02 1.66 3.722991281e+02 3.722991281e+02 5.270956089e+02 5.270956089e+02 2.302669370e+02 2.302669370e+02 5.345298981e+02 5.345298981e+02 1.68 3.367360204e+02 3.367360204e+02 4.807416597e+02 4.807416597e+02 2.085954913e+02 2.085954913e+02 4.867610632e+02 4.867610632e+02 1.70 3.036578807e+02 3.036578807e+02 4.372941423e+02 4.372941423e+02 1.883732086e+02 1.883732086e+02 4.422218574e+02 4.422218574e+02 1.72 2.729643784e+02 2.729643784e+02 3.951741858e+02 3.951741858e+02 1.695389030e+02 1.695389030e+02 4.007465144e+02 4.007465144e+02 1.74 2.445248705e+02 2.445248705e+02 3.561105077e+02 3.561105077e+02 1.520322475e+02 1.520322475e+02 3.622018555e+02 3.622018555e+02 1.76 2.182138206e+02 2.182138206e+02 3.199626118e+02 3.199626118e+02 1.358010519e+02 1.358010519e+02 3.264757937e+02 3.264757937e+02 1.78 1.939206396e+02 1.939206396e+02 2.865899669e+02 2.865899669e+02 1.207976139e+02 1.207976139e+02 2.934355748e+02 2.934355748e+02 1.80 1.715432776e+02 1.715432776e+02 2.558458121e+02 2.558458121e+02 1.069700658e+02 1.069700658e+02 2.629564397e+02 2.629564397e+02 1.82 1.509896024e+02 1.509896024e+02 2.275855889e+02 2.275855889e+02 9.426481035e+01 9.426481035e+01 2.349119095e+02 2.349119095e+02 1.84 1.321837858e+02 1.321837858e+02 2.016591337e+02 2.016591337e+02 8.261947938e+01 8.261947938e+01 2.091668963e+02 2.091668963e+02 1.86 1.150727972e+02 1.150727972e+02 1.779182306e+02 1.779182306e+02 7.197291534e+01 7.197291534e+01 1.855975524e+02 1.855975524e+02 1.88 9.959353872e+01 9.959353872e+01 1.562233515e+02 1.562233515e+02 6.226602959e+01 6.226602959e+01 1.640917097e+02 1.640917097e+02 1.90 8.563528558e+01 8.563528558e+01 1.364401526e+02 1.364401526e+02 5.344044081e+01 5.344044081e+01 1.440182654e+02 1.440182654e+02 1.92 7.308054386e+01 7.308054386e+01 1.184445831e+02 1.184445831e+02 4.544193268e+01 4.544193268e+01 1.254342324e+02 1.254342324e+02 1.94 6.183257039e+01 6.183257039e+01 1.021169009e+02 1.021169009e+02 3.821244912e+01 3.821244912e+01 1.086872360e+02 1.086872360e+02 1.96 5.180542200e+01 5.180542200e+01 8.736318839e+01 8.736318839e+01 3.170400459e+01 3.170400459e+01 9.367790544e+01 9.367790544e+01 1.98 4.289916819e+01 4.289916819e+01 7.411942850e+01 7.411942850e+01 2.590424979e+01 2.590424979e+01 8.023716361e+01 8.023716361e+01 2.00 3.505858037e+01 3.505858037e+01 6.237628129e+01 6.237628129e+01 2.078748118e+01 2.078748118e+01 6.831430659e+01 6.831430659e+01 2.02 2.820261455e+01 2.820261455e+01 5.202145166e+01 5.202145166e+01 1.630796221e+01 1.630796221e+01 5.778340524e+01 5.778340524e+01 2.04 2.225270879e+01 2.225270879e+01 4.293415602e+01 4.293415602e+01 1.241889960e+01 1.241889960e+01 4.850624911e+01 4.850624911e+01 2.06 1.714104236e+01 1.714104236e+01 3.502346460e+01 3.502346460e+01 9.076893401e+00 9.076893401e+00 4.037718888e+01 4.037718888e+01 2.08 1.279836868e+01 1.279836868e+01 2.819593487e+01 2.819593487e+01 6.236739177e+00 6.236739177e+00 3.329382773e+01 3.329382773e+01 2.10 9.154185413e+00 9.154185413e+00 2.236182552e+01 2.236182552e+01 3.853209128e+00 3.853209128e+00 2.715501042e+01 2.715501042e+01 2.12 6.131778444e+00 6.131778444e+00 1.742692554e+01 1.742692554e+01 1.881277313e+00 1.881277313e+00 2.189013777e+01 2.189013777e+01 2.14 3.655108778e+00 3.655108778e+00 1.329109906e+01 1.329109906e+01 2.764493750e-01 2.764493750e-01 1.744223356e+01 1.744223356e+01 2.16 1.652286638e+00 1.652286638e+00 9.861034943e+00 9.861034943e+00 -1.004663740e+00 -1.004663740e+00 1.372183530e+01 1.372183530e+01 2.18 7.098035935e-02 7.098035935e-02 7.044545220e+00 7.044545220e+00 -2.005147747e+00 -2.005147747e+00 1.063791591e+01 1.063791591e+01 2.20 -1.148107678e+00 -1.148107678e+00 4.750820329e+00 4.750820329e+00 -2.767363903e+00 -2.767363903e+00 8.100442887e+00 8.100442887e+00 2.22 -2.071703344e+00 -2.071703344e+00 2.890219357e+00 2.890219357e+00 -3.333865823e+00 -3.333865823e+00 6.016615112e+00 6.016615112e+00 2.24 -2.771888505e+00 -2.771888505e+00 1.374128309e+00 1.374128309e+00 -3.748028638e+00 -3.748028638e+00 4.294322649e+00 4.294322649e+00 2.26 -3.319909055e+00 -3.319909055e+00 1.202167697e-01 1.202167697e-01 -4.053947016e+00 -4.053947016e+00 2.841779890e+00 2.841779890e+00 2.28 -3.780991866e+00 -3.780991866e+00 -9.522743500e-01 -9.522743500e-01 -4.295887557e+00 -4.295887557e+00 1.567702231e+00 1.567702231e+00 2.30 -4.200467572e+00 -4.200467572e+00 -1.903781573e+00 -1.903781573e+00 -4.505575453e+00 -4.505575453e+00 4.059406573e-01 4.059406573e-01 2.32 -4.583127839e+00 -4.583127839e+00 -2.753756622e+00 -2.753756622e+00 -4.687861947e+00 -4.687861947e+00 -6.554358306e-01 -6.554358306e-01 2.34 -4.928675160e+00 -4.928675160e+00 -3.516525208e+00 -3.516525208e+00 -4.843875558e+00 -4.843875558e+00 -1.620250324e+00 -1.620250324e+00 2.36 -5.236999187e+00 -5.236999187e+00 -4.202732528e+00 -4.202732528e+00 -4.974822324e+00 -4.974822324e+00 -2.494136927e+00 -2.494136927e+00 2.38 -5.509160362e+00 -5.509160362e+00 -4.818491796e+00 -4.818491796e+00 -5.083572584e+00 -5.083572584e+00 -3.283599148e+00 -3.283599148e+00 2.40 -5.747368697e+00 -5.747368697e+00 -5.368280336e+00 -5.368280336e+00 -5.171691731e+00 -5.171691731e+00 -3.994256825e+00 -3.994256825e+00 2.42 -5.953451064e+00 -5.953451064e+00 -5.855673896e+00 -5.855673896e+00 -5.240195308e+00 -5.240195308e+00 -4.631944784e+00 -4.631944784e+00 2.44 -6.129519545e+00 -6.129519545e+00 -6.284175966e+00 -6.284175966e+00 -5.290229117e+00 -5.290229117e+00 -5.202038526e+00 -5.202038526e+00 2.46 -6.277637945e+00 -6.277637945e+00 -6.657100393e+00 -6.657100393e+00 -5.323099008e+00 -5.323099008e+00 -5.709199553e+00 -5.709199553e+00 2.48 -6.399472818e+00 -6.399472818e+00 -6.976990188e+00 -6.976990188e+00 -5.340255591e+00 -5.340255591e+00 -6.157654453e+00 -6.157654453e+00 2.50 -6.496511327e+00 -6.496511327e+00 -7.246180522e+00 -7.246180522e+00 -5.343293070e+00 -5.343293070e+00 -6.549470402e+00 -6.549470402e+00 2.52 -6.570294160e+00 -6.570294160e+00 -7.468432530e+00 -7.468432530e+00 -5.333950758e+00 -5.333950758e+00 -6.884403883e+00 -6.884403883e+00 2.54 -6.622533182e+00 -6.622533182e+00 -7.648261448e+00 -7.648261448e+00 -5.313817481e+00 -5.313817481e+00 -7.162691062e+00 -7.162691062e+00 2.56 -6.655097211e+00 -6.655097211e+00 -7.789633660e+00 -7.789633660e+00 -5.284345028e+00 -5.284345028e+00 -7.387847923e+00 -7.387847923e+00 2.58 -6.670331306e+00 -6.670331306e+00 -7.897664582e+00 -7.897664582e+00 -5.247093254e+00 -5.247093254e+00 -7.569448599e+00 -7.569448599e+00 2.60 -6.670965935e+00 -6.670965935e+00 -7.978234255e+00 -7.978234255e+00 -5.204094518e+00 -5.204094518e+00 -7.717206901e+00 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