# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaTi3 # 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 2.872499817e+02 nan nan 0.92 2.718108642e+02 nan nan 0.94 2.571240495e+02 nan nan 0.96 2.431547745e+02 nan nan 0.98 2.298698318e+02 2.935864617e+02 nan 1.00 2.172375011e+02 2.789434782e+02 nan 1.02 2.052274844e+02 2.649643256e+02 2.690928010e+02 1.04 1.938108431e+02 2.516203779e+02 2.562617033e+02 1.06 1.829599389e+02 2.388842089e+02 2.439822094e+02 1.08 1.726483759e+02 2.267295421e+02 2.322319055e+02 1.10 1.628509467e+02 2.151312043e+02 2.209892579e+02 1.12 1.535435797e+02 2.040650790e+02 2.102335789e+02 1.14 1.447032892e+02 1.935080637e+02 1.999449946e+02 1.16 1.363081277e+02 1.834380275e+02 1.901044132e+02 1.18 1.283371397e+02 1.738337711e+02 1.806934955e+02 1.20 1.207703184e+02 1.646749885e+02 1.716946252e+02 1.22 1.135885635e+02 1.559422298e+02 1.630908819e+02 1.24 1.067736416e+02 1.476168660e+02 1.548660134e+02 1.26 1.003081470e+02 1.396810547e+02 1.470044108e+02 1.28 9.417546606e+01 1.321177082e+02 1.394910828e+02 1.30 8.835974150e+01 1.249104616e+02 1.323116327e+02 1.32 8.284583905e+01 1.180436431e+02 1.254522348e+02 1.34 7.761931539e+01 1.115022452e+02 1.188996127e+02 1.36 7.266638747e+01 1.052718974e+02 1.126410177e+02 1.38 6.797390314e+01 9.933883946e+01 1.066642088e+02 1.40 6.352931313e+01 9.368989616e+01 1.009574328e+02 1.42 5.932064421e+01 8.831245306e+01 9.550940525e+01 1.44 5.533647352e+01 8.319443311e+01 9.030929260e+01 1.46 5.156590400e+01 7.832427435e+01 8.534669442e+01 1.48 4.799854100e+01 7.369090845e+01 8.061162673e+01 1.50 4.462446975e+01 6.928374017e+01 7.609450572e+01 1.52 4.143423395e+01 6.509262760e+01 7.178613222e+01 1.54 3.841881526e+01 6.110786334e+01 6.767767674e+01 1.56 3.556961365e+01 5.732015630e+01 6.376066502e+01 1.58 3.287842863e+01 5.372061433e+01 6.002696422e+01 1.60 3.033744137e+01 5.030072759e+01 5.646876956e+01 1.62 2.793919750e+01 4.705235254e+01 5.307859151e+01 1.64 2.567659071e+01 4.396769660e+01 4.984924349e+01 1.66 2.354284712e+01 4.103930349e+01 4.677383000e+01 1.68 2.153151026e+01 3.826003912e+01 4.384573521e+01 1.70 1.963642674e+01 3.562307807e+01 4.105861200e+01 1.72 1.785173259e+01 3.312189065e+01 3.840637143e+01 1.74 1.617184014e+01 3.075023050e+01 3.588317261e+01 1.76 1.459142550e+01 2.850212265e+01 3.348341291e+01 1.78 1.310541664e+01 2.637185211e+01 3.120171864e+01 1.80 1.170898191e+01 2.435395294e+01 2.903293598e+01 1.82 1.039751915e+01 2.244319775e+01 2.697212236e+01 1.84 9.166645235e+00 2.063458762e+01 2.501453810e+01 1.86 8.012186091e+00 1.892334249e+01 2.315563840e+01 1.88 6.930167158e+00 1.730489191e+01 2.139106563e+01 1.90 5.916804285e+00 1.577486613e+01 1.971664196e+01 1.92 4.968495009e+00 1.432908768e+01 1.812836218e+01 1.94 4.081810242e+00 1.296356315e+01 1.662238688e+01 1.96 3.253486312e+00 1.167447545e+01 1.519503590e+01 1.98 2.480417368e+00 1.045817628e+01 1.384278194e+01 2.00 1.759648122e+00 9.311178975e+00 1.256224452e+01 2.02 1.088366910e+00 8.230151628e+00 1.135018413e+01 2.04 4.638990667e-01 7.211910504e+00 1.020349658e+01 2.06 -1.162994007e-01 6.253413721e+00 9.119207628e+00 2.08 -6.546478634e-01 5.351755199e+00 8.094467783e+00 2.10 -1.153446846e+00 4.504158855e+00 7.126547291e+00 2.12 -1.614883541e+00 3.707973047e+00 6.212831356e+00 2.14 -2.041037083e+00 2.960665249e+00 5.350815525e+00 2.16 -2.433883577e+00 2.259816935e+00 4.538101250e+00 2.18 -2.795300907e+00 1.603118697e+00 3.772391639e+00 2.20 -3.127073325e+00 9.883655538e-01 3.051487354e+00 2.22 -3.430895838e+00 4.134524500e-01 2.373282677e+00 2.24 -3.708378389e+00 -1.236300357e-01 1.735761740e+00 2.26 -3.961049857e+00 -6.247998248e-01 1.136994880e+00 2.28 -4.190361872e+00 -1.091887288e+00 5.751351540e-01 2.30 -4.397692456e+00 -1.526639031e+00 4.841499156e-02 2.32 -4.584349507e+00 -1.930721522e+00 -4.448570396e-01 2.34 -4.751574113e+00 -2.305724571e+00 -9.062993210e-01 2.36 -4.900543726e+00 -2.653164652e+00 -1.337460158e+00 2.38 -5.032375185e+00 -2.974488101e+00 -1.739820645e+00 2.40 -5.148127606e+00 -3.271074163e+00 -2.114797400e+00 2.42 -5.248805135e+00 -3.544237926e+00 -2.463745209e+00 2.44 -5.335359581e+00 -3.795233127e+00 -2.787959560e+00 2.46 -5.408692926e+00 -4.025247850e+00 -3.088679068e+00 2.48 -5.469659718e+00 -4.235378588e+00 -3.367087823e+00 2.50 -5.519069357e+00 -4.426662771e+00 -3.624317628e+00 2.52 -5.557688289e+00 -4.600094313e+00 -3.861450156e+00 2.54 -5.586229360e+00 -4.756625126e+00 -4.079519024e+00 2.56 -5.605300826e+00 -4.897166580e+00 -4.279511780e+00 2.58 -5.615463177e+00 -5.022590928e+00 -4.462371810e+00 2.60 -5.617255672e+00 -5.133732702e+00 -4.629000176e+00 2.62 -5.611196752e+00 -5.231390062e+00 -4.780257374e+00 2.64 -5.597784459e+00 -5.316326110e+00 -4.916965027e+00 2.66 -5.577496875e+00 -5.389270176e+00 -5.039907510e+00 2.68 -5.550792572e+00 -5.450919056e+00 -5.149833500e+00 2.70 -5.518111075e+00 -5.501938223e+00 -5.247457486e+00 2.72 -5.479873332e+00 -5.542963003e+00 -5.333461194e+00 2.74 -5.436482192e+00 -5.574599706e+00 -5.408494970e+00 2.76 -5.388322886e+00 -5.597426740e+00 -5.473179107e+00 2.78 -5.335763515e+00 -5.611995674e+00 -5.528105110e+00 2.80 -5.279155536e+00 -5.618832280e+00 -5.573836920e+00 2.82 -5.218834249e+00 -5.618437547e+00 -5.610912095e+00 2.84 -5.155119285e+00 -5.611279917e+00 -5.639829831e+00 2.86 -5.088315090e+00 -5.597773240e+00 -5.661017556e+00 2.88 -5.018711404e+00 -5.578307005e+00 -5.674875941e+00 2.90 -4.946583742e+00 -5.553255645e+00 -5.681792534e+00 2.92 -4.872193862e+00 -5.522978880e+00 -5.682141938e+00 2.94 -4.795790231e+00 -5.487822058e+00 -5.676286010e+00 2.96 -4.717608488e+00 -5.448116512e+00 -5.664574068e+00 2.98 -4.637871891e+00 -5.404179917e+00 -5.647343122e+00 3.00 -4.556791767e+00 -5.356316645e+00 -5.624918094e+00 3.02 -4.474567944e+00 -5.304818128e+00 -5.597612063e+00 3.04 -4.391389182e+00 -5.249963213e+00 -5.565726503e+00 3.06 -4.307433593e+00 -5.192018526e+00 -5.529551535e+00 3.08 -4.222869047e+00 -5.131238822e+00 -5.489366178e+00 3.10 -4.137853577e+00 -5.067867346e+00 -5.445438607e+00 3.12 -4.052535770e+00 -5.002136179e+00 -5.398026406e+00 3.14 -3.967055147e+00 -4.934266593e+00 -5.347376837e+00 3.16 -3.881542534e+00 -4.864469385e+00 -5.293727094e+00 3.18 -3.796120429e+00 -4.792945226e+00 -5.237304568e+00 3.20 -3.710903351e+00 -4.719884992e+00 -5.178327107e+00 3.22 -3.625998179e+00 -4.645470091e+00 -5.117003280e+00 3.24 -3.541504494e+00 -4.569872791e+00 -5.053532630e+00 3.26 -3.457514892e+00 -4.493256538e+00 -4.988105941e+00 3.28 -3.374115300e+00 -4.415776262e+00 -4.920905486e+00 3.30 -3.291385285e+00 -4.337578691e+00 -4.852105284e+00 3.32 -3.209398336e+00 -4.258802646e+00 -4.781871351e+00 3.34 -3.128222160e+00 -4.179579333e+00 -4.710361947e+00 3.36 -3.047918950e+00 -4.100032632e+00 -4.637727820e+00 3.38 -2.968545649e+00 -4.020279375e+00 -4.564112448e+00 3.40 -2.890154212e+00 -3.940429617e+00 -4.489652275e+00 3.42 -2.812791851e+00 -3.860586905e+00 -4.414476944e+00 3.44 -2.736501270e+00 -3.780848533e+00 -4.338709527e+00 3.46 -2.661320902e+00 -3.701305799e+00 -4.262466749e+00 3.48 -2.587285123e+00 -3.622044243e+00 -4.185858790e+00 3.50 -2.514424472e+00 -3.543143892e+00 -4.108980244e+00 3.52 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-2.770037500e+00 3.88 -1.372032077e+00 -2.185874010e+00 -2.701682247e+00 3.90 -1.324745653e+00 -2.124338166e+00 -2.634210487e+00 3.92 -1.278688944e+00 -2.063922624e+00 -2.567644389e+00 3.94 -1.233847708e+00 -2.004633411e+00 -2.502003788e+00 3.96 -1.190206930e+00 -1.946474818e+00 -2.437306296e+00 3.98 -1.147750897e+00 -1.889449501e+00 -2.373567411e+00 4.00 -1.106463265e+00 -1.833558576e+00 -2.310800625e+00 4.02 -1.065252961e+00 -1.778801721e+00 -2.249017519e+00 4.04 -1.003836110e+00 -1.725177256e+00 -2.188227867e+00 4.06 -6.856991395e-01 -1.672682237e+00 -2.128439725e+00 4.08 -2.675576841e-01 -1.621312532e+00 -2.069659523e+00 4.10 -2.444910241e-01 -1.571062906e+00 -2.011892153e+00 4.12 -2.216387223e-01 -1.521927092e+00 -1.955141053e+00 4.14 -1.995746527e-01 -1.473897865e+00 -1.899408284e+00 4.16 -1.782823766e-01 -1.426967109e+00 -1.844694614e+00 4.18 -1.577455173e-01 -1.381125885e+00 -1.790999589e+00 4.20 -1.379477544e-01 -1.336364495e+00 -1.738321602e+00 4.22 -1.188728234e-01 -1.292672538e+00 -1.686657969e+00 4.24 -1.005045202e-01 -1.250038970e+00 -1.636004988e+00 4.26 -8.282670844e-02 -1.208865601e+00 -1.586358008e+00 4.28 -6.582332947e-02 -1.177724046e+00 -1.537711486e+00 4.30 -4.947841433e-02 -1.178453933e+00 -1.490059047e+00 4.32 -3.377609638e-02 -1.205382055e+00 -1.443393542e+00 4.34 -1.870062475e-02 -1.185723467e+00 -1.397707097e+00 4.36 -4.236377862e-03 -1.151715149e+00 -1.352991167e+00 4.38 9.632123140e-03 -1.118467831e+00 -1.309236588e+00 4.40 2.204660739e-02 -1.085973095e+00 -1.266433619e+00 4.42 1.718959663e-02 -1.054222215e+00 -1.224571988e+00 4.44 -3.900824436e-02 -1.023206181e+00 -1.183640938e+00 4.46 -2.220762108e-01 -9.929157252e-01 -1.143629266e+00 4.48 -2.409631128e-01 -9.633413486e-01 -1.104525361e+00 4.50 -2.356456054e-01 -9.344733443e-01 -1.066317245e+00 4.52 -2.304458048e-01 -9.063018203e-01 -1.028992604e+00 4.54 -2.253618276e-01 -8.788167211e-01 -9.925388271e-01 4.56 -2.203917951e-01 -8.520078487e-01 -9.569430347e-01 4.58 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-4.474651956e-01 4.94 -1.396694722e-01 -4.508642264e-01 -4.269258268e-01 4.96 -1.153086078e-01 -4.052656877e-01 -4.020206309e-01 4.98 -6.162530494e-02 -2.698480704e-01 -2.972360058e-01 5.00 -1.237724187e-22 -5.524563508e-22 -5.829392819e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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