# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Starikov-S-V-Kolotova-L-N-Kuksin-A-Y-et-al--U-Mo # implementation = 2018--Starikov-S-V--U-Mo--LAMMPS--ipr2 # composition = MoU # 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 nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 2.163445512e+02 2.163445512e+02 nan nan 0.86 nan nan nan nan 1.976148785e+02 1.976148785e+02 nan nan 0.88 nan nan nan nan 1.807889212e+02 1.807889212e+02 nan nan 0.90 nan nan nan nan 1.656613872e+02 1.656613872e+02 nan nan 0.92 nan nan nan nan 1.520458809e+02 1.520458809e+02 nan nan 0.94 2.387997127e+02 2.387997127e+02 nan nan 1.397873262e+02 1.397873262e+02 nan nan 0.96 2.194597625e+02 2.194597625e+02 nan nan 1.284042621e+02 1.284042621e+02 nan nan 0.98 2.019449096e+02 2.019449096e+02 nan nan 1.180545085e+02 1.180545085e+02 nan nan 1.00 1.860461349e+02 1.860461349e+02 nan nan 1.084757420e+02 1.084757420e+02 nan nan 1.02 1.716663548e+02 1.716663548e+02 nan nan 9.959285156e+01 9.959285156e+01 nan nan 1.04 1.587245769e+02 1.587245769e+02 nan nan 9.142306596e+01 9.142306596e+01 nan nan 1.06 1.469688761e+02 1.469688761e+02 nan nan 8.399712086e+01 8.399712086e+01 nan nan 1.08 1.364074331e+02 1.364074331e+02 1.964914603e+02 1.964914603e+02 7.727145655e+01 7.727145655e+01 2.137678237e+02 2.137678237e+02 1.10 1.267190324e+02 1.267190324e+02 1.821506555e+02 1.821506555e+02 7.121236989e+01 7.121236989e+01 1.984932467e+02 1.984932467e+02 1.12 1.177763595e+02 1.177763595e+02 1.688226473e+02 1.688226473e+02 6.547592628e+01 6.547592628e+01 1.840276272e+02 1.840276272e+02 1.14 1.094858052e+02 1.094858052e+02 1.567136466e+02 1.567136466e+02 6.031133069e+01 6.031133069e+01 1.705033443e+02 1.705033443e+02 1.16 1.017329097e+02 1.017329097e+02 1.455371461e+02 1.455371461e+02 5.547796511e+01 5.547796511e+01 1.580402657e+02 1.580402657e+02 1.18 9.446706376e+01 9.446706376e+01 1.351582264e+02 1.351582264e+02 5.090716167e+01 5.090716167e+01 1.466190891e+02 1.466190891e+02 1.20 8.767893741e+01 8.767893741e+01 1.254864897e+02 1.254864897e+02 4.659017414e+01 4.659017414e+01 1.361390398e+02 1.361390398e+02 1.22 8.137439085e+01 8.137439085e+01 1.164721243e+02 1.164721243e+02 4.252864897e+01 4.252864897e+01 1.265582049e+02 1.265582049e+02 1.24 7.553451946e+01 7.553451946e+01 1.080919605e+02 1.080919605e+02 3.873547291e+01 3.873547291e+01 1.177538703e+02 1.177538703e+02 1.26 7.014487086e+01 7.014487086e+01 1.003417785e+02 1.003417785e+02 3.523597500e+01 3.523597500e+01 1.098372266e+02 1.098372266e+02 1.28 6.495252434e+01 6.495252434e+01 9.322586620e+01 9.322586620e+01 3.204519308e+01 3.204519308e+01 1.025531869e+02 1.025531869e+02 1.30 6.027575501e+01 6.027575501e+01 8.670298798e+01 8.670298798e+01 2.914467269e+01 2.914467269e+01 9.586389343e+01 9.586389343e+01 1.32 5.581283123e+01 5.581283123e+01 8.072602666e+01 8.072602666e+01 2.652118584e+01 2.652118584e+01 8.970665097e+01 8.970665097e+01 1.34 5.156450936e+01 5.156450936e+01 7.523282794e+01 7.523282794e+01 2.415260057e+01 2.415260057e+01 8.394650438e+01 8.394650438e+01 1.36 4.750179146e+01 4.750179146e+01 7.018070245e+01 7.018070245e+01 2.201480600e+01 2.201480600e+01 7.859277802e+01 7.859277802e+01 1.38 4.364127231e+01 4.364127231e+01 6.552258276e+01 6.552258276e+01 2.008268581e+01 2.008268581e+01 7.354999125e+01 7.354999125e+01 1.40 3.999189298e+01 3.999189298e+01 6.121514371e+01 6.121514371e+01 1.834091836e+01 1.834091836e+01 6.873815640e+01 6.873815640e+01 1.42 3.656227795e+01 3.656227795e+01 5.723378935e+01 5.723378935e+01 1.678506698e+01 1.678506698e+01 6.420049233e+01 6.420049233e+01 1.44 3.337453938e+01 3.337453938e+01 5.355960821e+01 5.355960821e+01 1.541064776e+01 1.541064776e+01 5.995049405e+01 5.995049405e+01 1.46 3.044865702e+01 3.044865702e+01 5.014969987e+01 5.014969987e+01 1.418110779e+01 1.418110779e+01 5.599551392e+01 5.599551392e+01 1.48 2.777933123e+01 2.777933123e+01 4.696786309e+01 4.696786309e+01 1.306147194e+01 1.306147194e+01 5.226508783e+01 5.226508783e+01 1.50 2.535253751e+01 2.535253751e+01 4.399014233e+01 4.399014233e+01 1.202830720e+01 1.202830720e+01 4.876634859e+01 4.876634859e+01 1.52 2.316351136e+01 2.316351136e+01 4.119467970e+01 4.119467970e+01 1.106981079e+01 1.106981079e+01 4.548903953e+01 4.548903953e+01 1.54 2.120415969e+01 2.120415969e+01 3.857690786e+01 3.857690786e+01 1.018276451e+01 1.018276451e+01 4.243221778e+01 4.243221778e+01 1.56 1.945604560e+01 1.945604560e+01 3.612530895e+01 3.612530895e+01 9.360472661e+00 9.360472661e+00 3.960568759e+01 3.960568759e+01 1.58 1.789032543e+01 1.789032543e+01 3.368103379e+01 3.368103379e+01 8.590801263e+00 8.590801263e+00 3.699060386e+01 3.699060386e+01 1.60 1.648425217e+01 1.648425217e+01 3.143871877e+01 3.143871877e+01 7.863058620e+00 7.863058620e+00 3.456887470e+01 3.456887470e+01 1.62 1.522322624e+01 1.522322624e+01 2.927340677e+01 2.927340677e+01 7.170637098e+00 7.170637098e+00 3.232672343e+01 3.232672343e+01 1.64 1.409340232e+01 1.409340232e+01 2.719815821e+01 2.719815821e+01 6.511965594e+00 6.511965594e+00 3.025401302e+01 3.025401302e+01 1.66 1.308064392e+01 1.308064392e+01 2.520460514e+01 2.520460514e+01 5.887337070e+00 5.887337070e+00 2.833801224e+01 2.833801224e+01 1.68 1.215942168e+01 1.215942168e+01 2.329713588e+01 2.329713588e+01 5.296896029e+00 5.296896029e+00 2.654773843e+01 2.654773843e+01 1.70 1.130771303e+01 1.130771303e+01 2.148220716e+01 2.148220716e+01 4.742728195e+00 4.742728195e+00 2.488095862e+01 2.488095862e+01 1.72 1.050768569e+01 1.050768569e+01 1.976319609e+01 1.976319609e+01 4.223102101e+00 4.223102101e+00 2.335185471e+01 2.335185471e+01 1.74 9.747667702e+00 9.747667702e+00 1.814520593e+01 1.814520593e+01 3.735601363e+00 3.735601363e+00 2.187872569e+01 2.187872569e+01 1.76 9.022800674e+00 9.022800674e+00 1.663253203e+01 1.663253203e+01 3.278889644e+00 3.278889644e+00 2.055527337e+01 2.055527337e+01 1.78 8.328420977e+00 8.328420977e+00 1.523029570e+01 1.523029570e+01 2.852799162e+00 2.852799162e+00 1.929449449e+01 1.929449449e+01 1.80 7.667311028e+00 7.667311028e+00 1.395147265e+01 1.395147265e+01 2.462575525e+00 2.462575525e+00 1.809798879e+01 1.809798879e+01 1.82 6.920299260e+00 6.920299260e+00 1.263497080e+01 1.263497080e+01 2.031560635e+00 2.031560635e+00 1.682665161e+01 1.682665161e+01 1.84 6.264222058e+00 6.264222058e+00 1.152059702e+01 1.152059702e+01 1.681541100e+00 1.681541100e+00 1.570089962e+01 1.570089962e+01 1.86 5.613064790e+00 5.613064790e+00 1.049272494e+01 1.049272494e+01 1.358074767e+00 1.358074767e+00 1.461102245e+01 1.461102245e+01 1.88 4.972169480e+00 4.972169480e+00 9.549307892e+00 9.549307892e+00 1.064344318e+00 1.064344318e+00 1.354813362e+01 1.354813362e+01 1.90 4.349238433e+00 4.349238433e+00 8.682884805e+00 8.682884805e+00 7.992964585e-01 7.992964585e-01 1.249090953e+01 1.249090953e+01 1.92 3.750085051e+00 3.750085051e+00 7.881019727e+00 7.881019727e+00 5.570572942e-01 5.570572942e-01 1.145187423e+01 1.145187423e+01 1.94 3.179706445e+00 3.179706445e+00 7.132250461e+00 7.132250461e+00 3.318637517e-01 3.318637517e-01 1.045406585e+01 1.045406585e+01 1.96 2.641073661e+00 2.641073661e+00 6.429379810e+00 6.429379810e+00 1.202770565e-01 1.202770565e-01 9.473018806e+00 9.473018806e+00 1.98 2.132127780e+00 2.132127780e+00 5.766221941e+00 5.766221941e+00 -8.068580969e-02 -8.068580969e-02 8.518104504e+00 8.518104504e+00 2.00 1.649004099e+00 1.649004099e+00 5.138518300e+00 5.138518300e+00 -2.730606572e-01 -2.730606572e-01 7.623091435e+00 7.623091435e+00 2.02 1.191239355e+00 1.191239355e+00 4.542743443e+00 4.542743443e+00 -4.585417920e-01 -4.585417920e-01 6.763167867e+00 6.763167867e+00 2.04 7.588241102e-01 7.588241102e-01 3.975282911e+00 3.975282911e+00 -6.389237600e-01 -6.389237600e-01 5.952030882e+00 5.952030882e+00 2.06 3.528295089e-01 3.528295089e-01 3.431958225e+00 3.431958225e+00 -8.160416784e-01 -8.160416784e-01 5.199937600e+00 5.199937600e+00 2.08 -2.458154912e-02 -2.458154912e-02 2.908649317e+00 2.908649317e+00 -1.001874646e+00 -1.001874646e+00 4.470519152e+00 4.470519152e+00 2.10 -3.696635938e-01 -3.696635938e-01 2.404401552e+00 2.404401552e+00 -1.296613144e+00 -1.296613144e+00 3.774702067e+00 3.774702067e+00 2.12 -6.806111955e-01 -6.806111955e-01 1.921359941e+00 1.921359941e+00 -1.575500225e+00 -1.575500225e+00 3.146982291e+00 3.146982291e+00 2.14 -9.569514309e-01 -9.569514309e-01 1.463937208e+00 1.463937208e+00 -1.830193563e+00 -1.830193563e+00 2.606650588e+00 2.606650588e+00 2.16 -1.199617055e+00 -1.199617055e+00 1.034895011e+00 1.034895011e+00 -2.060438620e+00 -2.060438620e+00 2.115386855e+00 2.115386855e+00 2.18 -1.410636055e+00 -1.410636055e+00 6.370279518e-01 6.370279518e-01 -2.266464670e+00 -2.266464670e+00 1.661738475e+00 1.661738475e+00 2.20 -1.594098074e+00 -1.594098074e+00 2.723007639e-01 2.723007639e-01 -2.447721192e+00 -2.447721192e+00 1.241697305e+00 1.241697305e+00 2.22 -1.756863688e+00 -1.756863688e+00 -6.245826873e-02 -6.245826873e-02 -2.606635335e+00 -2.606635335e+00 8.466885804e-01 8.466885804e-01 2.24 -1.903012492e+00 -1.903012492e+00 -3.681364924e-01 -3.681364924e-01 -2.743053750e+00 -2.743053750e+00 4.789995650e-01 4.789995650e-01 2.26 -2.148237954e+00 -2.148237954e+00 -6.456655192e-01 -6.456655192e-01 -2.983415176e+00 -2.983415176e+00 1.458025028e-01 1.458025028e-01 2.28 -2.389458578e+00 -2.389458578e+00 -8.971536596e-01 -8.971536596e-01 -3.160563213e+00 -3.160563213e+00 -1.740822869e-01 -1.740822869e-01 2.30 -2.593335060e+00 -2.593335060e+00 -1.125461830e+00 -1.125461830e+00 -3.308253822e+00 -3.308253822e+00 -4.783493091e-01 -4.783493091e-01 2.32 -2.769856859e+00 -2.769856859e+00 -1.332370970e+00 -1.332370970e+00 -3.433211884e+00 -3.433211884e+00 -7.563599351e-01 -7.563599351e-01 2.34 -2.927645302e+00 -2.927645302e+00 -1.519485098e+00 -1.519485098e+00 -3.537040342e+00 -3.537040342e+00 -1.007928084e+00 -1.007928084e+00 2.36 -3.072456798e+00 -3.072456798e+00 -1.688556968e+00 -1.688556968e+00 -3.622421101e+00 -3.622421101e+00 -1.235042973e+00 -1.235042973e+00 2.38 -3.208263019e+00 -3.208263019e+00 -1.841535590e+00 -1.841535590e+00 -3.692604488e+00 -3.692604488e+00 -1.440137083e+00 -1.440137083e+00 2.40 -3.337913455e+00 -3.337913455e+00 -1.979994532e+00 -1.979994532e+00 -3.750654221e+00 -3.750654221e+00 -1.630347414e+00 -1.630347414e+00 2.42 -3.462515873e+00 -3.462515873e+00 -2.107886767e+00 -2.107886767e+00 -3.798856845e+00 -3.798856845e+00 -1.807806766e+00 -1.807806766e+00 2.44 -3.580894048e+00 -3.580894048e+00 -2.230368481e+00 -2.230368481e+00 -3.838473889e+00 -3.838473889e+00 -1.973853850e+00 -1.973853850e+00 2.46 -3.690277308e+00 -3.690277308e+00 -2.353722494e+00 -2.353722494e+00 -3.869570497e+00 -3.869570497e+00 -2.129641982e+00 -2.129641982e+00 2.48 -3.913050248e+00 -3.913050248e+00 -2.633457034e+00 -2.633457034e+00 -3.891078529e+00 -3.891078529e+00 -2.275878588e+00 -2.275878588e+00 2.50 -4.082525367e+00 -4.082525367e+00 -2.893849661e+00 -2.893849661e+00 -3.901546441e+00 -3.901546441e+00 -2.520467353e+00 -2.520467353e+00 2.52 -4.224619330e+00 -4.224619330e+00 -3.126293321e+00 -3.126293321e+00 -3.900699834e+00 -3.900699834e+00 -2.792499149e+00 -2.792499149e+00 2.54 -4.341926789e+00 -4.341926789e+00 -3.336157492e+00 -3.336157492e+00 -3.886749457e+00 -3.886749457e+00 -3.028583530e+00 -3.028583530e+00 2.56 -4.436491127e+00 -4.436491127e+00 -3.527034263e+00 -3.527034263e+00 -3.857852464e+00 -3.857852464e+00 -3.235012057e+00 -3.235012057e+00 2.58 -4.509635980e+00 -4.509635980e+00 -3.696804829e+00 -3.696804829e+00 -3.814116011e+00 -3.814116011e+00 -3.418142543e+00 -3.418142543e+00 2.60 -4.564515213e+00 -4.564515213e+00 -3.842118687e+00 -3.842118687e+00 -3.762212124e+00 -3.762212124e+00 -3.584867865e+00 -3.584867865e+00 2.62 -4.605768837e+00 -4.605768837e+00 -3.967713696e+00 -3.967713696e+00 -3.709355205e+00 -3.709355205e+00 -3.735705877e+00 -3.735705877e+00 2.64 -4.637172518e+00 -4.637172518e+00 -4.186689542e+00 -4.186689542e+00 -3.660593153e+00 -3.660593153e+00 -3.913768411e+00 -3.913768411e+00 2.66 -4.661409780e+00 -4.661409780e+00 -4.361186390e+00 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