# 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 = HfTa3 # 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 1.156858763e+03 nan nan 0.92 1.085606155e+03 nan nan 0.94 1.018456197e+03 nan nan 0.96 9.551845218e+02 nan nan 0.98 8.955784975e+02 1.187801688e+03 nan 1.00 8.394366424e+02 1.119051107e+03 nan 1.02 7.865680600e+02 1.054045525e+03 1.101239406e+03 1.04 7.367919054e+02 9.925899453e+02 1.040254979e+03 1.06 6.899368760e+02 9.344991416e+02 9.824278157e+02 1.08 6.458407277e+02 8.795971868e+02 9.276025801e+02 1.10 6.043498153e+02 8.277169997e+02 8.756312517e+02 1.12 5.653186547e+02 7.786999147e+02 8.263727941e+02 1.14 5.286095067e+02 7.323952730e+02 7.796928387e+02 1.16 4.940919817e+02 6.886600312e+02 7.354633799e+02 1.18 4.616426635e+02 6.473583899e+02 6.935624862e+02 1.20 4.311447517e+02 6.083614392e+02 6.538740232e+02 1.22 4.024877222e+02 5.715468212e+02 6.162873879e+02 1.24 3.755670037e+02 5.367984088e+02 5.806972560e+02 1.26 3.502836710e+02 5.040059994e+02 5.470033401e+02 1.28 3.265441533e+02 4.730650232e+02 5.151101577e+02 1.30 3.042599566e+02 4.438762659e+02 4.849268111e+02 1.32 2.833474008e+02 4.163456043e+02 4.563667752e+02 1.34 2.637273691e+02 3.903837542e+02 4.293476965e+02 1.36 2.453250701e+02 3.659060313e+02 4.037911999e+02 1.38 2.280698123e+02 3.428321227e+02 3.796227043e+02 1.40 2.118947896e+02 3.210858696e+02 3.567712468e+02 1.42 1.967368772e+02 3.005950612e+02 3.351693150e+02 1.44 1.825364384e+02 2.812912369e+02 3.147526853e+02 1.46 1.692371410e+02 2.631094999e+02 2.954602706e+02 1.48 1.567857825e+02 2.459883385e+02 2.772339731e+02 1.50 1.451321251e+02 2.298694565e+02 2.600185445e+02 1.52 1.342287377e+02 2.146976119e+02 2.437614529e+02 1.54 1.240308476e+02 2.004204633e+02 2.284127543e+02 1.56 1.144961981e+02 1.869884236e+02 2.139249714e+02 1.58 1.055849148e+02 1.743545213e+02 2.002529773e+02 1.60 9.725937753e+01 1.624742679e+02 1.873538842e+02 1.62 8.948409981e+01 1.513055322e+02 1.751869373e+02 1.64 8.222561377e+01 1.408084210e+02 1.637134143e+02 1.66 7.545236147e+01 1.309451648e+02 1.528965278e+02 1.68 6.913459156e+01 1.216800100e+02 1.427013339e+02 1.70 6.324426140e+01 1.129791157e+02 1.330946442e+02 1.72 5.775494418e+01 1.048104557e+02 1.240449415e+02 1.74 5.264174089e+01 9.714372607e+01 1.155222998e+02 1.76 4.788119675e+01 8.995025621e+01 1.074983082e+02 1.78 4.345122198e+01 8.320292505e+01 9.994599779e+01 1.80 3.933101702e+01 7.687608111e+01 9.283977206e+01 1.82 3.550100151e+01 7.094546655e+01 8.615534069e+01 1.84 3.194274697e+01 6.538814492e+01 7.986965624e+01 1.86 2.863891297e+01 6.018243273e+01 7.396085390e+01 1.88 2.557318665e+01 5.530783412e+01 6.840819383e+01 1.90 2.273022550e+01 5.074497901e+01 6.319200642e+01 1.92 2.009560310e+01 4.647556433e+01 5.829363999e+01 1.94 1.765575778e+01 4.248229804e+01 5.369541081e+01 1.96 1.539794399e+01 3.874884616e+01 4.938055572e+01 1.98 1.331018626e+01 3.525978217e+01 4.533318656e+01 2.00 1.138123565e+01 3.200053931e+01 4.153824716e+01 2.02 9.600528456e+00 2.895736516e+01 3.798147231e+01 2.04 7.958147244e+00 2.611727847e+01 3.464934852e+01 2.06 6.444783891e+00 2.346802821e+01 3.152907661e+01 2.08 5.051704655e+00 2.099805474e+01 2.860853624e+01 2.10 3.770717141e+00 1.869645276e+01 2.587625186e+01 2.12 2.594139045e+00 1.655293643e+01 2.332136050e+01 2.14 1.514768606e+00 1.455780605e+01 2.093358103e+01 2.16 5.258566707e-01 1.270191653e+01 1.870318477e+01 2.18 -3.789197165e-01 1.097664751e+01 1.662096767e+01 2.20 -1.205482274e+00 9.373874910e+00 1.467822377e+01 2.22 -1.959375068e+00 7.885944061e+00 1.286671984e+01 2.24 -2.645786802e+00 6.505644161e+00 1.117867138e+01 2.26 -3.269571861e+00 5.226184048e+00 9.606719689e+00 2.28 -3.835270201e+00 4.041169247e+00 8.143910061e+00 2.30 -4.347126121e+00 2.944580225e+00 6.783671065e+00 2.32 -4.809105993e+00 1.930751730e+00 5.519794771e+00 2.34 -5.224914993e+00 9.943532567e-01 4.346418002e+00 2.36 -5.598012896e+00 1.303705144e-01 3.258004471e+00 2.38 -5.931628977e+00 -6.659121513e-01 2.249327769e+00 2.40 -6.228776072e+00 -1.398927129e+00 1.315455243e+00 2.42 -6.492263839e+00 -2.072835897e+00 4.517326131e-01 2.44 -6.724711262e+00 -2.691548296e+00 -3.462306397e-01 2.46 -6.928558443e+00 -3.258737939e+00 -1.082575129e+00 2.48 -7.106074577e+00 -3.777855520e+00 -1.761204791e+00 2.50 -7.259362791e+00 -4.252141405e+00 -2.385799414e+00 2.52 -7.390378816e+00 -4.684637538e+00 -2.959826547e+00 2.54 -7.500942055e+00 -5.078198745e+00 -3.486552845e+00 2.56 -7.592744173e+00 -5.435503399e+00 -3.969054811e+00 2.58 -7.667357196e+00 -5.759059711e+00 -4.410229013e+00 2.60 -7.726241129e+00 -6.051174626e+00 -4.812801803e+00 2.62 -7.770751127e+00 -6.313985341e+00 -5.179338515e+00 2.64 -7.802144251e+00 -6.549499936e+00 -5.512252219e+00 2.66 -7.821583481e+00 -6.759605086e+00 -5.813812036e+00 2.68 -7.830077893e+00 -6.946072805e+00 -6.086151000e+00 2.70 -7.828489826e+00 -7.110566856e+00 -6.331273556e+00 2.72 -7.817622347e+00 -7.254648811e+00 -6.551062652e+00 2.74 -7.798227159e+00 -7.379783797e+00 -6.747286463e+00 2.76 -7.771007603e+00 -7.487345711e+00 -6.921604442e+00 2.78 -7.736621489e+00 -7.578619016e+00 -7.075568320e+00 2.80 -7.695683780e+00 -7.654804891e+00 -7.210629756e+00 2.82 -7.648769115e+00 -7.717028925e+00 -7.328150371e+00 2.84 -7.596414203e+00 -7.766345507e+00 -7.429406930e+00 2.86 -7.539120076e+00 -7.803741920e+00 -7.515596148e+00 2.88 -7.477354224e+00 -7.830142211e+00 -7.587839235e+00 2.90 -7.411552603e+00 -7.846410843e+00 -7.647186202e+00 2.92 -7.342121535e+00 -7.853356168e+00 -7.694619946e+00 2.94 -7.269439499e+00 -7.851733704e+00 -7.731060113e+00 2.96 -7.193858824e+00 -7.842249234e+00 -7.757366768e+00 2.98 -7.115707284e+00 -7.825555326e+00 -7.774334223e+00 3.00 -7.035289597e+00 -7.802215222e+00 -7.782636014e+00 3.02 -6.952888853e+00 -7.772718761e+00 -7.782875490e+00 3.04 -6.868767843e+00 -7.737320113e+00 -7.775621864e+00 3.06 -6.783170328e+00 -7.696398919e+00 -7.761412128e+00 3.08 -6.696322220e+00 -7.651277392e+00 -7.740752728e+00 3.10 -6.608432708e+00 -7.601773848e+00 -7.714121156e+00 3.12 -6.519695310e+00 -7.548248574e+00 -7.681967466e+00 3.14 -6.430288866e+00 -7.491050617e+00 -7.644715713e+00 3.16 -6.340378479e+00 -7.430507410e+00 -7.602765319e+00 3.18 -6.250116389e+00 -7.366925983e+00 -7.556492375e+00 3.20 -6.159642808e+00 -7.300594101e+00 -7.506250873e+00 3.22 -6.069086697e+00 -7.231781348e+00 -7.452373886e+00 3.24 -5.978566503e+00 -7.160740150e+00 -7.395174674e+00 3.26 -5.888190846e+00 -7.087706746e+00 -7.334947749e+00 3.28 -5.798059173e+00 -7.012902103e+00 -7.271969881e+00 3.30 -5.708262364e+00 -6.936532791e+00 -7.206501046e+00 3.32 -5.618883311e+00 -6.858791802e+00 -7.138785341e+00 3.34 -5.529997450e+00 -6.779859328e+00 -7.069051840e+00 3.36 -5.441673276e+00 -6.699903503e+00 -6.997515410e+00 3.38 -5.353972812e+00 -6.619081096e+00 -6.924377491e+00 3.40 -5.266952057e+00 -6.537538174e+00 -6.849826826e+00 3.42 -5.180661409e+00 -6.455410722e+00 -6.774040163e+00 3.44 -5.095146052e+00 -6.372825240e+00 -6.697182917e+00 3.46 -5.010446330e+00 -6.289899292e+00 -6.619409795e+00 3.48 -4.926598091e+00 -6.206742043e+00 -6.540702994e+00 3.50 -4.843633010e+00 -6.123454752e+00 -6.457248722e+00 3.52 -4.761578894e+00 -6.040131245e+00 -6.359808369e+00 3.54 -4.680459968e+00 -5.956858362e+00 -6.265927187e+00 3.56 -4.600297137e+00 -5.873716375e+00 -6.186636619e+00 3.58 -4.521108241e+00 -5.790779389e+00 -6.107156405e+00 3.60 -4.442908285e+00 -5.708115715e+00 -6.027580965e+00 3.62 -4.365709656e+00 -5.625788226e+00 -5.947998063e+00 3.64 -4.289522332e+00 -5.543854690e+00 -5.868489193e+00 3.66 -4.214354066e+00 -5.462368091e+00 -5.789129937e+00 3.68 -4.140210571e+00 -5.381376919e+00 -5.709990307e+00 3.70 -4.067095681e+00 -5.300925462e+00 -5.631135070e+00 3.72 -3.995011510e+00 -5.221054059e+00 -5.552624052e+00 3.74 -3.923958593e+00 -5.141799363e+00 -5.474512431e+00 3.76 -3.853936025e+00 -5.063194569e+00 -5.396851008e+00 3.78 -3.784941583e+00 -4.985269637e+00 -5.319686471e+00 3.80 -3.716971846e+00 -4.908051507e+00 -5.243061638e+00 3.82 -3.650022303e+00 -4.831564291e+00 -5.167015691e+00 3.84 -3.584087455e+00 -4.755829463e+00 -5.091584394e+00 3.86 -3.519160908e+00 -4.680866033e+00 -5.016800303e+00 3.88 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-3.803729572e+00 4.24 -2.286789900e+00 -3.415082336e+00 -3.744352188e+00 4.26 -2.252211635e+00 -3.355499562e+00 -3.685836047e+00 4.28 -2.218264536e+00 -3.266112657e+00 -3.628178568e+00 4.30 -2.184939078e+00 -3.061522655e+00 -3.571376482e+00 4.32 -2.152225709e+00 -2.686343000e+00 -3.515425885e+00 4.34 -2.120114862e+00 -2.531870460e+00 -3.460322285e+00 4.36 -2.088596951e+00 -2.487834163e+00 -3.406060657e+00 4.38 -2.057662379e+00 -2.444459772e+00 -3.352635477e+00 4.40 -2.025233311e+00 -2.401739017e+00 -3.300040775e+00 4.42 -1.955098967e+00 -2.359663501e+00 -3.248270163e+00 4.44 -1.754093432e+00 -2.318224721e+00 -3.197316880e+00 4.46 -1.045711678e+00 -2.277414091e+00 -3.147173820e+00 4.48 -5.497044741e-01 -2.237222954e+00 -3.097833567e+00 4.50 -5.364629306e-01 -2.197642601e+00 -3.049288428e+00 4.52 -5.235048247e-01 -2.158664283e+00 -3.001530452e+00 4.54 -5.108255991e-01 -2.120279229e+00 -2.954551467e+00 4.56 -4.984206978e-01 -2.082478657e+00 -2.908343094e+00 4.58 -4.862855706e-01 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