# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = TiZr # 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 2025-12-17 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan 9.428780333e+02 9.428780333e+02 nan nan 0.76 nan nan nan nan nan nan 8.441687223e+02 8.441687223e+02 nan nan 0.78 nan nan nan nan nan nan 7.571236993e+02 7.571236993e+02 nan nan 0.80 nan nan nan nan nan nan 6.801308762e+02 6.801308762e+02 nan nan 0.82 nan nan nan nan nan nan 6.116674238e+02 6.116674238e+02 nan nan 0.84 nan nan nan nan 5.500738948e+02 5.500738948e+02 5.503025394e+02 5.503025394e+02 nan nan 0.86 nan nan nan nan 4.950947259e+02 4.950947259e+02 4.954024969e+02 4.954024969e+02 nan nan 0.88 nan nan nan nan 4.457565248e+02 4.457565248e+02 4.464255755e+02 4.464255755e+02 nan nan 0.90 nan nan nan nan 4.018009114e+02 4.018009114e+02 4.024769044e+02 4.024769044e+02 nan nan 0.92 nan nan nan nan 3.633340117e+02 3.633340117e+02 3.634555780e+02 3.634555780e+02 nan nan 0.94 5.462782990e+02 5.462782990e+02 nan nan 3.288020473e+02 3.288020473e+02 3.285361759e+02 3.285361759e+02 nan nan 0.96 4.947504003e+02 4.947504003e+02 nan nan 2.976462415e+02 2.976462415e+02 2.972388630e+02 2.972388630e+02 nan nan 0.98 4.478470435e+02 4.478470435e+02 nan nan 2.696682466e+02 2.696682466e+02 2.693013369e+02 2.693013369e+02 nan nan 1.00 4.057382390e+02 4.057382390e+02 nan nan 2.445673966e+02 2.445673966e+02 2.444051221e+02 2.444051221e+02 nan nan 1.02 3.681807030e+02 3.681807030e+02 nan nan 2.220517257e+02 2.220517257e+02 2.217735928e+02 2.217735928e+02 nan nan 1.04 3.351656487e+02 3.351656487e+02 nan nan 2.017649340e+02 2.017649340e+02 2.013774588e+02 2.013774588e+02 nan nan 1.06 3.054058905e+02 3.054058905e+02 nan nan 1.833687306e+02 1.833687306e+02 1.830609057e+02 1.830609057e+02 nan nan 1.08 2.783216936e+02 2.783216936e+02 3.964134745e+02 3.964134745e+02 1.667190252e+02 1.667190252e+02 1.664753460e+02 1.664753460e+02 4.211655479e+02 4.211655479e+02 1.10 2.536691487e+02 2.536691487e+02 3.620441036e+02 3.620441036e+02 1.515760267e+02 1.515760267e+02 1.512886673e+02 1.512886673e+02 3.856884188e+02 3.856884188e+02 1.12 2.313747636e+02 2.313747636e+02 3.305055646e+02 3.305055646e+02 1.377192875e+02 1.377192875e+02 1.373828979e+02 1.373828979e+02 3.534577140e+02 3.534577140e+02 1.14 2.111656639e+02 2.111656639e+02 3.015398740e+02 3.015398740e+02 1.249856477e+02 1.249856477e+02 1.247219246e+02 1.247219246e+02 3.240965373e+02 3.240965373e+02 1.16 1.927740994e+02 1.927740994e+02 2.751389918e+02 2.751389918e+02 1.133986165e+02 1.133986165e+02 1.132959149e+02 1.132959149e+02 2.972704170e+02 2.972704170e+02 1.18 1.761025654e+02 1.761025654e+02 2.510841534e+02 2.510841534e+02 1.029054050e+02 1.029054050e+02 1.030280144e+02 1.030280144e+02 2.725911111e+02 2.725911111e+02 1.20 1.608609203e+02 1.608609203e+02 2.300925641e+02 2.300925641e+02 9.382615355e+01 9.382615355e+01 9.407124103e+01 9.407124103e+01 2.499577625e+02 2.499577625e+02 1.22 1.468330073e+02 1.468330073e+02 2.112721399e+02 2.112721399e+02 8.573672883e+01 8.573672883e+01 8.602760495e+01 8.602760495e+01 2.292241756e+02 2.292241756e+02 1.24 1.339342069e+02 1.339342069e+02 1.938988102e+02 1.938988102e+02 7.832226292e+01 7.832226292e+01 7.858878956e+01 7.858878956e+01 2.101433826e+02 2.101433826e+02 1.26 1.221449945e+02 1.221449945e+02 1.779057248e+02 1.779057248e+02 7.152707438e+01 7.152707438e+01 7.168627757e+01 7.168627757e+01 1.925727755e+02 1.925727755e+02 1.28 1.114043703e+02 1.114043703e+02 1.633646716e+02 1.633646716e+02 6.533939020e+01 6.533939020e+01 6.541154691e+01 6.541154691e+01 1.767079809e+02 1.767079809e+02 1.30 1.017421475e+02 1.017421475e+02 1.502745476e+02 1.502745476e+02 5.983366810e+01 5.983366810e+01 5.986434592e+01 5.986434592e+01 1.626499988e+02 1.626499988e+02 1.32 9.319506213e+01 9.319506213e+01 1.381894330e+02 1.381894330e+02 5.474850339e+01 5.474850339e+01 5.475986082e+01 5.475986082e+01 1.498104759e+02 1.498104759e+02 1.34 8.561137968e+01 8.561137968e+01 1.270722037e+02 1.270722037e+02 5.010316064e+01 5.010316064e+01 5.009346497e+01 5.009346497e+01 1.380901044e+02 1.380901044e+02 1.36 7.865471724e+01 7.865471724e+01 1.168486140e+02 1.168486140e+02 4.585735274e+01 4.585735274e+01 4.583852410e+01 4.583852410e+01 1.272462163e+02 1.272462163e+02 1.38 7.226908454e+01 7.226908454e+01 1.074993783e+02 1.074993783e+02 4.200302130e+01 4.200302130e+01 4.199291679e+01 4.199291679e+01 1.171991527e+02 1.171991527e+02 1.40 6.635753613e+01 6.635753613e+01 9.891332173e+01 9.891332173e+01 3.849121540e+01 3.849121540e+01 3.849475001e+01 3.849475001e+01 1.079273826e+02 1.079273826e+02 1.42 6.087107876e+01 6.087107876e+01 9.098770139e+01 9.098770139e+01 3.526380093e+01 3.526380093e+01 3.527704588e+01 3.527704588e+01 9.949324454e+01 9.949324454e+01 1.44 5.589393450e+01 5.589393450e+01 8.372503932e+01 8.372503932e+01 3.229674028e+01 3.229674028e+01 3.231334296e+01 3.231334296e+01 9.187921417e+01 9.187921417e+01 1.46 5.140738269e+01 5.140738269e+01 7.711591712e+01 7.711591712e+01 2.959336076e+01 2.959336076e+01 2.961411272e+01 2.961411272e+01 8.488135232e+01 8.488135232e+01 1.48 4.734604898e+01 4.734604898e+01 7.104674453e+01 7.104674453e+01 2.711450482e+01 2.711450482e+01 2.714754395e+01 2.714754395e+01 7.845462241e+01 7.845462241e+01 1.50 4.367358841e+01 4.367358841e+01 6.540784903e+01 6.540784903e+01 2.481894455e+01 2.481894455e+01 2.488000399e+01 2.488000399e+01 7.253777619e+01 7.253777619e+01 1.52 4.014988349e+01 4.014988349e+01 6.017920504e+01 6.017920504e+01 2.268962605e+01 2.268962605e+01 2.277255295e+01 2.277255295e+01 6.708373046e+01 6.708373046e+01 1.54 3.685727265e+01 3.685727265e+01 5.541366529e+01 5.541366529e+01 2.074908774e+01 2.074908774e+01 2.083294116e+01 2.083294116e+01 6.195802487e+01 6.195802487e+01 1.56 3.377326171e+01 3.377326171e+01 5.110488791e+01 5.110488791e+01 1.899725626e+01 1.899725626e+01 1.907519903e+01 1.907519903e+01 5.719801291e+01 5.719801291e+01 1.58 3.093272948e+01 3.093272948e+01 4.722521856e+01 4.722521856e+01 1.742866157e+01 1.742866157e+01 1.747263880e+01 1.747263880e+01 5.281387626e+01 5.281387626e+01 1.60 2.837581437e+01 2.837581437e+01 4.371567920e+01 4.371567920e+01 1.601554924e+01 1.601554924e+01 1.599882475e+01 1.599882475e+01 4.881435257e+01 4.881435257e+01 1.62 2.608186978e+01 2.608186978e+01 4.049704045e+01 4.049704045e+01 1.472462283e+01 1.472462283e+01 1.466534292e+01 1.466534292e+01 4.517347919e+01 4.517347919e+01 1.64 2.400999450e+01 2.400999450e+01 3.749885337e+01 3.749885337e+01 1.352097535e+01 1.352097535e+01 1.345446471e+01 1.345446471e+01 4.180237758e+01 4.180237758e+01 1.66 2.210847213e+01 2.210847213e+01 3.470643142e+01 3.470643142e+01 1.239587080e+01 1.239587080e+01 1.234354419e+01 1.234354419e+01 3.864101073e+01 3.864101073e+01 1.68 2.034381869e+01 2.034381869e+01 3.209902414e+01 3.209902414e+01 1.134510053e+01 1.134510053e+01 1.131775315e+01 1.131775315e+01 3.572048094e+01 3.572048094e+01 1.70 1.870483400e+01 1.870483400e+01 2.964851227e+01 2.964851227e+01 1.035300090e+01 1.035300090e+01 1.035750618e+01 1.035750618e+01 3.304762809e+01 3.304762809e+01 1.72 1.717224396e+01 1.717224396e+01 2.737090622e+01 2.737090622e+01 9.425784088e+00 9.425784088e+00 9.454983732e+00 9.454983732e+00 3.062051793e+01 3.062051793e+01 1.74 1.575472924e+01 1.575472924e+01 2.529692222e+01 2.529692222e+01 8.586607508e+00 8.586607508e+00 8.613611483e+00 8.613611483e+00 2.841720341e+01 2.841720341e+01 1.76 1.447076846e+01 1.447076846e+01 2.346864140e+01 2.346864140e+01 7.725026403e+00 7.725026403e+00 7.713812612e+00 7.713812612e+00 2.638120594e+01 2.638120594e+01 1.78 1.332074194e+01 1.332074194e+01 2.182557290e+01 2.182557290e+01 6.888622880e+00 6.888622880e+00 6.908163508e+00 6.908163508e+00 2.449432999e+01 2.449432999e+01 1.80 1.229589745e+01 1.229589745e+01 2.028604410e+01 2.028604410e+01 6.096705935e+00 6.096705935e+00 6.160307537e+00 6.160307537e+00 2.276432692e+01 2.276432692e+01 1.82 1.137859309e+01 1.137859309e+01 1.878488779e+01 1.878488779e+01 5.198281326e+00 5.198281326e+00 5.281787874e+00 5.281787874e+00 2.116728974e+01 2.116728974e+01 1.84 1.053773513e+01 1.053773513e+01 1.737242338e+01 1.737242338e+01 4.359467959e+00 4.359467959e+00 4.448350087e+00 4.448350087e+00 1.966772601e+01 1.966772601e+01 1.86 9.737548823e+00 9.737548823e+00 1.599332883e+01 1.599332883e+01 3.577357868e+00 3.577357868e+00 3.663513080e+00 3.663513080e+00 1.823884071e+01 1.823884071e+01 1.88 8.961868803e+00 8.961868803e+00 1.471165240e+01 1.471165240e+01 2.867065542e+00 2.867065542e+00 2.951426136e+00 2.951426136e+00 1.688591091e+01 1.688591091e+01 1.90 8.235588636e+00 8.235588636e+00 1.354259716e+01 1.354259716e+01 2.240191468e+00 2.240191468e+00 2.328085636e+00 2.328085636e+00 1.560677670e+01 1.560677670e+01 1.92 7.562338766e+00 7.562338766e+00 1.248610618e+01 1.248610618e+01 1.685699802e+00 1.685699802e+00 1.781192528e+00 1.781192528e+00 1.441311750e+01 1.441311750e+01 1.94 6.937007252e+00 6.937007252e+00 1.153112257e+01 1.153112257e+01 1.186102170e+00 1.186102170e+00 1.286862667e+00 1.286862667e+00 1.331906406e+01 1.331906406e+01 1.96 6.353661063e+00 6.353661063e+00 1.066491072e+01 1.066491072e+01 7.319692174e-01 7.319692174e-01 8.313067110e-01 8.313067110e-01 1.233754401e+01 1.233754401e+01 1.98 5.712511553e+00 5.712511553e+00 9.878267099e+00 9.878267099e+00 3.194123775e-01 3.194123775e-01 4.109950971e-01 4.109950971e-01 1.142893630e+01 1.142893630e+01 2.00 5.084756607e+00 5.084756607e+00 9.156230699e+00 9.156230699e+00 -6.109920886e-02 -6.109920886e-02 1.096328441e-02 1.096328441e-02 1.056339208e+01 1.056339208e+01 2.02 4.512430897e+00 4.512430897e+00 8.483981237e+00 8.483981237e+00 -4.251684345e-01 -4.251684345e-01 -3.726811592e-01 -3.726811592e-01 9.745335274e+00 9.745335274e+00 2.04 3.966653538e+00 3.966653538e+00 7.848933383e+00 7.848933383e+00 -7.857391217e-01 -7.857391217e-01 -7.466025399e-01 -7.466025399e-01 9.006362575e+00 9.006362575e+00 2.06 3.239569489e+00 3.239569489e+00 7.199772847e+00 7.199772847e+00 -1.164970186e+00 -1.164970186e+00 -1.130110240e+00 -1.130110240e+00 8.266778795e+00 8.266778795e+00 2.08 2.482878037e+00 2.482878037e+00 6.521830939e+00 6.521830939e+00 -1.561666485e+00 -1.561666485e+00 -1.521634206e+00 -1.521634206e+00 7.536530484e+00 7.536530484e+00 2.10 1.761188619e+00 1.761188619e+00 5.860273257e+00 5.860273257e+00 -1.949839414e+00 -1.949839414e+00 -1.907059086e+00 -1.907059086e+00 6.824918271e+00 6.824918271e+00 2.12 1.095348754e+00 1.095348754e+00 5.140925085e+00 5.140925085e+00 -2.306299492e+00 -2.306299492e+00 -2.268687154e+00 -2.268687154e+00 6.131703725e+00 6.131703725e+00 2.14 4.892304655e-01 4.892304655e-01 4.427043884e+00 4.427043884e+00 -2.632801445e+00 -2.632801445e+00 -2.596179740e+00 -2.596179740e+00 5.381024887e+00 5.381024887e+00 2.16 -6.639425106e-02 -6.639425106e-02 3.747623662e+00 3.747623662e+00 -2.894134123e+00 -2.894134123e+00 -2.865978827e+00 -2.865978827e+00 4.616127460e+00 4.616127460e+00 2.18 -5.790632150e-01 -5.790632150e-01 2.858306525e+00 2.858306525e+00 -3.125292780e+00 -3.125292780e+00 -3.110220202e+00 -3.110220202e+00 3.903537321e+00 3.903537321e+00 2.20 -1.058148464e+00 -1.058148464e+00 2.012311450e+00 2.012311450e+00 -3.348292111e+00 -3.348292111e+00 -3.346182836e+00 -3.346182836e+00 3.147089296e+00 3.147089296e+00 2.22 -1.514678130e+00 -1.514678130e+00 1.217441936e+00 1.217441936e+00 -3.544231313e+00 -3.544231313e+00 -3.556258322e+00 -3.556258322e+00 2.338758437e+00 2.338758437e+00 2.24 -1.934674085e+00 -1.934674085e+00 5.157248145e-01 5.157248145e-01 -3.722184194e+00 -3.722184194e+00 -3.745070642e+00 -3.745070642e+00 1.605800498e+00 1.605800498e+00 2.26 -2.351744232e+00 -2.351744232e+00 -1.304668379e-01 -1.304668379e-01 -3.891961835e+00 -3.891961835e+00 -3.920720944e+00 -3.920720944e+00 9.157644480e-01 9.157644480e-01 2.28 -2.664508478e+00 -2.664508478e+00 -5.857190737e-01 -5.857190737e-01 -3.979380137e+00 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