# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Kumar-P-Ludhwani-M-M-Das-S-et-al--Fe-H # implementation = 2023--Kumar-P--Fe-H--LAMMPS--ipr1 # composition = FeH # 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 2023-04-28 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 2.439952848e+02 2.439952848e+02 nan nan 0.76 nan nan nan nan 2.156645684e+02 2.156645684e+02 nan nan 0.78 nan nan nan nan 1.911454834e+02 1.911454834e+02 nan nan 0.80 nan nan nan nan 1.697100350e+02 1.697100350e+02 nan nan 0.82 nan nan nan nan 1.509106082e+02 1.509106082e+02 nan nan 0.84 nan nan nan nan 1.343420005e+02 1.343420005e+02 nan nan 0.86 2.329651625e+02 2.329651625e+02 nan nan 1.196257885e+02 1.196257885e+02 nan nan 0.88 2.090174744e+02 2.090174744e+02 nan nan 1.064897256e+02 1.064897256e+02 nan nan 0.90 1.876874818e+02 1.876874818e+02 nan nan 9.479803914e+01 9.479803914e+01 nan nan 0.92 1.686523576e+02 1.686523576e+02 nan nan 8.439065030e+01 8.439065030e+01 nan nan 0.94 1.516378139e+02 1.516378139e+02 nan nan 7.508781312e+01 7.508781312e+01 nan nan 0.96 1.363902159e+02 1.363902159e+02 2.157895331e+02 2.157895331e+02 6.673357784e+01 6.673357784e+01 2.449712077e+02 2.449712077e+02 0.98 1.226566030e+02 1.226566030e+02 1.952401269e+02 1.952401269e+02 5.919141034e+01 5.919141034e+01 2.219746627e+02 2.219746627e+02 1.00 1.102047061e+02 1.102047061e+02 1.766306396e+02 1.766306396e+02 5.235907787e+01 5.235907787e+01 2.011912288e+02 2.011912288e+02 1.02 9.890360755e+01 9.890360755e+01 1.597688013e+02 1.597688013e+02 4.618157008e+01 4.618157008e+01 1.823757989e+02 1.823757989e+02 1.04 8.867136904e+01 8.867136904e+01 1.444968779e+02 1.444968779e+02 4.062407526e+01 4.062407526e+01 1.653319737e+02 1.653319737e+02 1.06 7.940646620e+01 7.940646620e+01 1.306575069e+02 1.306575069e+02 3.563208059e+01 3.563208059e+01 1.498952466e+02 1.498952466e+02 1.08 7.100430914e+01 7.100430914e+01 1.181051532e+02 1.181051532e+02 3.115123654e+01 3.115123654e+01 1.359178784e+02 1.359178784e+02 1.10 6.337345364e+01 6.337345364e+01 1.067114353e+02 1.067114353e+02 2.714552607e+01 2.714552607e+01 1.232672027e+02 1.232672027e+02 1.12 5.642447802e+01 5.642447802e+01 9.636719376e+01 9.636719376e+01 2.358235426e+01 2.358235426e+01 1.118136793e+02 1.118136793e+02 1.14 5.008176513e+01 5.008176513e+01 8.697846682e+01 8.697846682e+01 2.041759919e+01 2.041759919e+01 1.014314617e+02 1.014314617e+02 1.16 4.429660455e+01 4.429660455e+01 7.844904063e+01 7.844904063e+01 1.759929128e+01 1.759929128e+01 9.199362824e+01 9.199362824e+01 1.18 3.904074014e+01 3.904074014e+01 7.068484777e+01 7.068484777e+01 1.508613512e+01 1.508613512e+01 8.338728194e+01 8.338728194e+01 1.20 3.428834460e+01 3.428834460e+01 6.359988112e+01 6.359988112e+01 1.285236753e+01 1.285236753e+01 7.552512701e+01 7.552512701e+01 1.22 2.999913782e+01 2.999913782e+01 5.709620527e+01 5.709620527e+01 1.084343304e+01 1.084343304e+01 6.833840153e+01 6.833840153e+01 1.24 2.613192976e+01 2.613192976e+01 5.112427798e+01 5.112427798e+01 9.037471563e+00 9.037471563e+00 6.177484229e+01 6.177484229e+01 1.26 2.265800704e+01 2.265800704e+01 4.566088745e+01 4.566088745e+01 7.421596182e+00 7.421596182e+00 5.578707554e+01 5.578707554e+01 1.28 1.955297787e+01 1.955297787e+01 4.067780623e+01 4.067780623e+01 5.981017364e+00 5.981017364e+00 5.032858796e+01 5.032858796e+01 1.30 1.678858008e+01 1.678858008e+01 3.614704091e+01 3.614704091e+01 4.703334792e+00 4.703334792e+00 4.535158607e+01 4.535158607e+01 1.32 1.432801244e+01 1.432801244e+01 3.204098541e+01 3.204098541e+01 3.580766807e+00 3.580766807e+00 4.081065518e+01 4.081065518e+01 1.34 1.213362781e+01 1.213362781e+01 2.833487581e+01 2.833487581e+01 2.607636986e+00 2.607636986e+00 3.667075709e+01 3.667075709e+01 1.36 1.017468055e+01 1.017468055e+01 2.499931634e+01 2.499931634e+01 1.772548474e+00 1.772548474e+00 3.289493380e+01 3.289493380e+01 1.38 8.426497246e+00 8.426497246e+00 2.200192831e+01 2.200192831e+01 1.058728950e+00 1.058728950e+00 2.945112969e+01 2.945112969e+01 1.40 6.854456417e+00 6.854456417e+00 1.931153158e+01 1.931153158e+01 4.475515982e-01 4.475515982e-01 2.630886922e+01 2.630886922e+01 1.42 5.437217697e+00 5.437217697e+00 1.689594508e+01 1.689594508e+01 -7.883556144e-02 -7.883556144e-02 2.344042901e+01 2.344042901e+01 1.44 4.167253482e+00 4.167253482e+00 1.472482899e+01 1.472482899e+01 -5.375376478e-01 -5.375376478e-01 2.082615006e+01 2.082615006e+01 1.46 3.034856039e+00 3.034856039e+00 1.277019472e+01 1.277019472e+01 -9.441276469e-01 -9.441276469e-01 1.844359072e+01 1.844359072e+01 1.48 2.030283747e+00 2.030283747e+00 1.100570061e+01 1.100570061e+01 -1.312691741e+00 -1.312691741e+00 1.627615673e+01 1.627615673e+01 1.50 1.145667998e+00 1.145667998e+00 9.403595076e+00 9.403595076e+00 -1.651256319e+00 -1.651256319e+00 1.430974060e+01 1.430974060e+01 1.52 3.757018005e-01 3.757018005e-01 7.946647539e+00 7.946647539e+00 -1.960375004e+00 -1.960375004e+00 1.252500038e+01 1.252500038e+01 1.54 -2.826503128e-01 -2.826503128e-01 6.629162840e+00 6.629162840e+00 -2.233784413e+00 -2.233784413e+00 1.090326955e+01 1.090326955e+01 1.56 -8.358988057e-01 -8.358988057e-01 5.444197637e+00 5.444197637e+00 -2.467918498e+00 -2.467918498e+00 9.429918322e+00 9.429918322e+00 1.58 -1.293369787e+00 -1.293369787e+00 4.381529848e+00 4.381529848e+00 -2.662644016e+00 -2.662644016e+00 8.091371824e+00 8.091371824e+00 1.60 -1.667206405e+00 -1.667206405e+00 3.427158634e+00 3.427158634e+00 -2.821578509e+00 -2.821578509e+00 6.876872951e+00 6.876872951e+00 1.62 -1.969762243e+00 -1.969762243e+00 2.567152150e+00 2.567152150e+00 -2.948251511e+00 -2.948251511e+00 5.778534211e+00 5.778534211e+00 1.64 -2.212669631e+00 -2.212669631e+00 1.790614664e+00 1.790614664e+00 -3.044851870e+00 -3.044851870e+00 4.789406030e+00 4.789406030e+00 1.66 -2.408347913e+00 -2.408347913e+00 1.090746520e+00 1.090746520e+00 -3.112768709e+00 -3.112768709e+00 3.902543682e+00 3.902543682e+00 1.68 -2.568387735e+00 -2.568387735e+00 4.672761825e-01 4.672761825e-01 -3.153475407e+00 -3.153475407e+00 3.109180624e+00 3.109180624e+00 1.70 -2.703488007e+00 -2.703488007e+00 -8.180053919e-02 -8.180053919e-02 -3.168576033e+00 -3.168576033e+00 2.400350784e+00 2.400350784e+00 1.72 -2.821551150e+00 -2.821551150e+00 -5.646072003e-01 -5.646072003e-01 -3.160358516e+00 -3.160358516e+00 1.767612680e+00 1.767612680e+00 1.74 -2.927860076e+00 -2.927860076e+00 -9.857863726e-01 -9.857863726e-01 -3.132730274e+00 -3.132730274e+00 1.204272056e+00 1.204272056e+00 1.76 -3.019330648e+00 -3.019330648e+00 -1.350717611e+00 -1.350717611e+00 -3.089529894e+00 -3.089529894e+00 7.034944090e-01 7.034944090e-01 1.78 -3.093981456e+00 -3.093981456e+00 -1.665412358e+00 -1.665412358e+00 -3.034543448e+00 -3.034543448e+00 2.587882715e-01 2.587882715e-01 1.80 -3.151252866e+00 -3.151252866e+00 -1.935962432e+00 -1.935962432e+00 -2.971574790e+00 -2.971574790e+00 -1.357217121e-01 -1.357217121e-01 1.82 -3.192411196e+00 -3.192411196e+00 -2.167658851e+00 -2.167658851e+00 -2.903822714e+00 -2.903822714e+00 -4.860051336e-01 -4.860051336e-01 1.84 -3.219777925e+00 -3.219777925e+00 -2.364677261e+00 -2.364677261e+00 -2.834991955e+00 -2.834991955e+00 -7.967256899e-01 -7.967256899e-01 1.86 -3.235047058e+00 -3.235047058e+00 -2.528813014e+00 -2.528813014e+00 -2.765746990e+00 -2.765746990e+00 -1.070152254e+00 -1.070152254e+00 1.88 -3.239124236e+00 -3.239124236e+00 -2.661401487e+00 -2.661401487e+00 -2.696055738e+00 -2.696055738e+00 -1.308687174e+00 -1.308687174e+00 1.90 -3.232689560e+00 -3.232689560e+00 -2.765065047e+00 -2.765065047e+00 -2.625681357e+00 -2.625681357e+00 -1.517445014e+00 -1.517445014e+00 1.92 -3.216112770e+00 -3.216112770e+00 -2.842764456e+00 -2.842764456e+00 -2.554357311e+00 -2.554357311e+00 -1.700382006e+00 -1.700382006e+00 1.94 -3.189502099e+00 -3.189502099e+00 -2.897448429e+00 -2.897448429e+00 -2.481985010e+00 -2.481985010e+00 -1.859031832e+00 -1.859031832e+00 1.96 -3.152866297e+00 -3.152866297e+00 -2.932106665e+00 -2.932106665e+00 -2.408647248e+00 -2.408647248e+00 -1.995193755e+00 -1.995193755e+00 1.98 -3.106535012e+00 -3.106535012e+00 -2.949675197e+00 -2.949675197e+00 -2.334419437e+00 -2.334419437e+00 -2.110880798e+00 -2.110880798e+00 2.00 -3.052022136e+00 -3.052022136e+00 -2.952916966e+00 -2.952916966e+00 -2.259326129e+00 -2.259326129e+00 -2.208110097e+00 -2.208110097e+00 2.02 -2.990886333e+00 -2.990886333e+00 -2.944721686e+00 -2.944721686e+00 -2.183339691e+00 -2.183339691e+00 -2.288859795e+00 -2.288859795e+00 2.04 -2.924616175e+00 -2.924616175e+00 -2.927917445e+00 -2.927917445e+00 -2.106383043e+00 -2.106383043e+00 -2.354871227e+00 -2.354871227e+00 2.06 -2.854690264e+00 -2.854690264e+00 -2.904713856e+00 -2.904713856e+00 -2.028373458e+00 -2.028373458e+00 -2.408078410e+00 -2.408078410e+00 2.08 -2.782576436e+00 -2.782576436e+00 -2.877266234e+00 -2.877266234e+00 -1.949222908e+00 -1.949222908e+00 -2.449596038e+00 -2.449596038e+00 2.10 -2.709299862e+00 -2.709299862e+00 -2.847018801e+00 -2.847018801e+00 -1.868923417e+00 -1.868923417e+00 -2.480541365e+00 -2.480541365e+00 2.12 -2.637030643e+00 -2.637030643e+00 -2.815707845e+00 -2.815707845e+00 -1.787779609e+00 -1.787779609e+00 -2.503200193e+00 -2.503200193e+00 2.14 -2.566027087e+00 -2.566027087e+00 -2.782755201e+00 -2.782755201e+00 -1.706168692e+00 -1.706168692e+00 -2.517675226e+00 -2.517675226e+00 2.16 -2.496054927e+00 -2.496054927e+00 -2.747515120e+00 -2.747515120e+00 -1.624444286e+00 -1.624444286e+00 -2.524160831e+00 -2.524160831e+00 2.18 -2.426686188e+00 -2.426686188e+00 -2.709329311e+00 -2.709329311e+00 -1.542949259e+00 -1.542949259e+00 -2.522890087e+00 -2.522890087e+00 2.20 -2.357489776e+00 -2.357489776e+00 -2.667876706e+00 -2.667876706e+00 -1.462022511e+00 -1.462022511e+00 -2.514043916e+00 -2.514043916e+00 2.22 -2.288120044e+00 -2.288120044e+00 -2.623112889e+00 -2.623112889e+00 -1.381983295e+00 -1.381983295e+00 -2.497836334e+00 -2.497836334e+00 2.24 -2.218579040e+00 -2.218579040e+00 -2.575316638e+00 -2.575316638e+00 -1.303010993e+00 -1.303010993e+00 -2.474998446e+00 -2.474998446e+00 2.26 -2.148956449e+00 -2.148956449e+00 -2.524805912e+00 -2.524805912e+00 -1.225214413e+00 -1.225214413e+00 -2.446807271e+00 -2.446807271e+00 2.28 -2.079337372e+00 -2.079337372e+00 -2.471777543e+00 -2.471777543e+00 -1.148631445e+00 -1.148631445e+00 -2.414460406e+00 -2.414460406e+00 2.30 -2.009771030e+00 -2.009771030e+00 -2.416279610e+00 -2.416279610e+00 -1.073213867e+00 -1.073213867e+00 -2.379024927e+00 -2.379024927e+00 2.32 -1.940271743e+00 -1.940271743e+00 -2.358330409e+00 -2.358330409e+00 -9.989103867e-01 -9.989103867e-01 -2.341433736e+00 -2.341433736e+00 2.34 -1.870794328e+00 -1.870794328e+00 -2.297914025e+00 -2.297914025e+00 -9.256992373e-01 -9.256992373e-01 -2.302242640e+00 -2.302242640e+00 2.36 -1.801258428e+00 -1.801258428e+00 -2.235292953e+00 -2.235292953e+00 -8.538742709e-01 -8.538742709e-01 -2.261622650e+00 -2.261622650e+00 2.38 -1.731565805e+00 -1.731565805e+00 -2.170904877e+00 -2.170904877e+00 -7.839495386e-01 -7.839495386e-01 -2.219707072e+00 -2.219707072e+00 2.40 -1.661610966e+00 -1.661610966e+00 -2.105176797e+00 -2.105176797e+00 -7.164611321e-01 -7.164611321e-01 -2.176617220e+00 -2.176617220e+00 2.42 -1.591331949e+00 -1.591331949e+00 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-1.602323475e+00 -1.602323475e+00 -3.360807592e-01 -3.360807592e-01 -1.829837583e+00 -1.829837583e+00 2.58 -1.040055780e+00 -1.040055780e+00 -1.550103407e+00 -1.550103407e+00 -2.673608486e-01 -2.673608486e-01 -1.787528494e+00 -1.787528494e+00 2.60 -9.751498065e-01 -9.751498065e-01 -1.503447930e+00 -1.503447930e+00 -2.532412107e-01 -2.532412107e-01 -1.744883642e+00 -1.744883642e+00 2.62 -9.114275566e-01 -9.114275566e-01 -1.460474231e+00 -1.460474231e+00 -2.429643017e-01 -2.429643017e-01 -1.702077972e+00 -1.702077972e+00 2.64 -8.488382240e-01 -8.488382240e-01 -1.420570403e+00 -1.420570403e+00 -2.358558219e-01 -2.358558219e-01 -1.659257301e+00 -1.659257301e+00 2.66 -7.873128508e-01 -7.873128508e-01 -1.383087696e+00 -1.383087696e+00 -2.312390442e-01 -2.312390442e-01 -1.616535271e+00 -1.616535271e+00 2.68 -7.267831209e-01 -7.267831209e-01 -1.347373027e+00 -1.347373027e+00 -2.284349572e-01 -2.284349572e-01 -1.574008251e+00 -1.574008251e+00 2.70 -6.671988550e-01 -6.671988550e-01 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