# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1986--Foiles-S-M-Baskes-M-I-Daw-M-S--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1986--Foiles-S-M--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1 # composition = CuNi # 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 2.881040043e+02 2.881040043e+02 nan nan 0.72 nan nan nan nan 2.584588245e+02 2.584588245e+02 nan nan 0.74 nan nan nan nan 2.330222903e+02 2.330222903e+02 nan nan 0.76 nan nan nan nan 2.111097145e+02 2.111097145e+02 nan nan 0.78 nan nan nan nan 1.921480421e+02 1.921480421e+02 nan nan 0.80 3.060670931e+02 3.060670931e+02 nan nan 1.756583933e+02 1.756583933e+02 nan nan 0.82 2.851298710e+02 2.851298710e+02 nan nan 1.612326402e+02 1.612326402e+02 nan nan 0.84 2.660657368e+02 2.660657368e+02 nan nan 1.485279373e+02 1.485279373e+02 nan nan 0.86 2.485598860e+02 2.485598860e+02 nan nan 1.372544182e+02 1.372544182e+02 nan nan 0.88 2.323722960e+02 2.323722960e+02 nan nan 1.271887987e+02 1.271887987e+02 nan nan 0.90 2.173152600e+02 2.173152600e+02 nan nan 1.181390632e+02 1.181390632e+02 nan nan 0.92 2.032394609e+02 2.032394609e+02 2.767050423e+02 2.767050423e+02 1.099430005e+02 1.099430005e+02 2.894064430e+02 2.894064430e+02 0.94 1.900221590e+02 1.900221590e+02 2.617500723e+02 2.617500723e+02 1.024704381e+02 1.024704381e+02 2.742865039e+02 2.742865039e+02 0.96 1.775810546e+02 1.775810546e+02 2.473988982e+02 2.473988982e+02 9.561169466e+01 9.561169466e+01 2.598246762e+02 2.598246762e+02 0.98 1.658460470e+02 1.658460470e+02 2.335891914e+02 2.335891914e+02 8.928208104e+01 8.928208104e+01 2.459186995e+02 2.459186995e+02 1.00 1.547631992e+02 1.547631992e+02 2.202708388e+02 2.202708388e+02 8.340996413e+01 8.340996413e+01 2.325065056e+02 2.325065056e+02 1.02 1.442963189e+02 1.442963189e+02 2.074167400e+02 2.074167400e+02 7.794130263e+01 7.794130263e+01 2.195484789e+02 2.195484789e+02 1.04 1.344079733e+02 1.344079733e+02 1.950187216e+02 1.950187216e+02 7.283211763e+01 7.283211763e+01 2.070241853e+02 2.070241853e+02 1.06 1.250671453e+02 1.250671453e+02 1.830668917e+02 1.830668917e+02 6.804653950e+01 6.804653950e+01 1.949195327e+02 1.949195327e+02 1.08 1.162466280e+02 1.162466280e+02 1.715707160e+02 1.715707160e+02 6.355539772e+01 6.355539772e+01 1.832318114e+02 1.832318114e+02 1.10 1.079182270e+02 1.079182270e+02 1.605267760e+02 1.605267760e+02 5.933137499e+01 5.933137499e+01 1.719629745e+02 1.719629745e+02 1.12 1.000687585e+02 1.000687585e+02 1.499397482e+02 1.499397482e+02 5.535387561e+01 5.535387561e+01 1.611177555e+02 1.611177555e+02 1.14 9.267902971e+01 9.267902971e+01 1.398065236e+02 1.398065236e+02 5.160335197e+01 5.160335197e+01 1.507041441e+02 1.507041441e+02 1.16 8.572918334e+01 8.572918334e+01 1.301386419e+02 1.301386419e+02 4.807056399e+01 4.807056399e+01 1.407267881e+02 1.407267881e+02 1.18 7.920031448e+01 7.920031448e+01 1.209352441e+02 1.209352441e+02 4.474511429e+01 4.474511429e+01 1.311903479e+02 1.311903479e+02 1.20 7.308013874e+01 7.308013874e+01 1.121995039e+02 1.121995039e+02 4.161970061e+01 4.161970061e+01 1.220968776e+02 1.220968776e+02 1.22 6.734456864e+01 6.734456864e+01 1.039190872e+02 1.039190872e+02 3.867973552e+01 3.867973552e+01 1.134475769e+02 1.134475769e+02 1.24 6.198601511e+01 6.198601511e+01 9.609889737e+01 9.609889737e+01 3.592180025e+01 3.592180025e+01 1.052423199e+02 1.052423199e+02 1.26 5.698625395e+01 5.698625395e+01 8.872787345e+01 8.872787345e+01 3.333655642e+01 3.333655642e+01 9.747403082e+01 9.747403082e+01 1.28 5.232856987e+01 5.232856987e+01 8.179393332e+01 8.179393332e+01 3.091622588e+01 3.091622588e+01 9.013962702e+01 9.013962702e+01 1.30 4.799105649e+01 4.799105649e+01 7.528601068e+01 7.528601068e+01 2.865338115e+01 2.865338115e+01 8.322752464e+01 8.322752464e+01 1.32 4.396176014e+01 4.396176014e+01 6.918718912e+01 6.918718912e+01 2.653893296e+01 2.653893296e+01 7.672801859e+01 7.672801859e+01 1.34 4.021885490e+01 4.021885490e+01 6.348492323e+01 6.348492323e+01 2.456539091e+01 2.456539091e+01 7.062508112e+01 7.062508112e+01 1.36 3.675116486e+01 3.675116486e+01 5.816605484e+01 5.816605484e+01 2.272787842e+01 2.272787842e+01 6.490784508e+01 6.490784508e+01 1.38 3.354355770e+01 3.354355770e+01 5.321223138e+01 5.321223138e+01 2.101787097e+01 2.101787097e+01 5.956286222e+01 5.956286222e+01 1.40 3.057923106e+01 3.057923106e+01 4.860637893e+01 4.860637893e+01 1.943099090e+01 1.943099090e+01 5.457556952e+01 5.457556952e+01 1.42 2.784628059e+01 2.784628059e+01 4.433000947e+01 4.433000947e+01 1.792028287e+01 1.792028287e+01 4.993013039e+01 4.993013039e+01 1.44 2.532988492e+01 2.532988492e+01 4.036693332e+01 4.036693332e+01 1.652275110e+01 1.652275110e+01 4.561141663e+01 4.561141663e+01 1.46 2.301506188e+01 2.301506188e+01 3.669770852e+01 3.669770852e+01 1.519338720e+01 1.519338720e+01 4.160282465e+01 4.160282465e+01 1.48 2.088966078e+01 2.088966078e+01 3.330755796e+01 3.330755796e+01 1.390212039e+01 1.390212039e+01 3.788825545e+01 3.788825545e+01 1.50 1.894030598e+01 1.894030598e+01 3.018315052e+01 3.018315052e+01 1.269557400e+01 1.269557400e+01 3.445051989e+01 3.445051989e+01 1.52 1.715408247e+01 1.715408247e+01 2.730822037e+01 2.730822037e+01 1.154620357e+01 1.154620357e+01 3.127575818e+01 3.127575818e+01 1.54 1.551990048e+01 1.551990048e+01 2.466607825e+01 2.466607825e+01 1.045445987e+01 1.045445987e+01 2.834834708e+01 2.834834708e+01 1.56 1.402917978e+01 1.402917978e+01 2.224245748e+01 2.224245748e+01 9.421660039e+00 9.421660039e+00 2.565203168e+01 2.565203168e+01 1.58 1.263319883e+01 1.263319883e+01 2.002259431e+01 2.002259431e+01 8.447363402e+00 8.447363402e+00 2.317295766e+01 2.317295766e+01 1.60 1.137890517e+01 1.137890517e+01 1.799241708e+01 1.799241708e+01 7.530621397e+00 7.530621397e+00 2.089737083e+01 2.089737083e+01 1.62 1.021119699e+01 1.021119699e+01 1.613628081e+01 1.613628081e+01 6.669144710e+00 6.669144710e+00 1.880905916e+01 1.880905916e+01 1.64 9.128701384e+00 9.128701384e+00 1.444411677e+01 1.444411677e+01 5.862385125e+00 5.862385125e+00 1.689841207e+01 1.689841207e+01 1.66 8.091478333e+00 8.091478333e+00 1.290181668e+01 1.290181668e+01 5.109042473e+00 5.109042473e+00 1.515197712e+01 1.515197712e+01 1.68 7.144504769e+00 7.144504769e+00 1.149853665e+01 1.149853665e+01 4.405707668e+00 4.405707668e+00 1.355844546e+01 1.355844546e+01 1.70 6.258102458e+00 6.258102458e+00 1.022550587e+01 1.022550587e+01 3.750710975e+00 3.750710975e+00 1.210731460e+01 1.210731460e+01 1.72 5.428870990e+00 5.428870990e+00 9.031942020e+00 9.031942020e+00 3.140837355e+00 3.140837355e+00 1.078744428e+01 1.078744428e+01 1.74 4.654908357e+00 4.654908357e+00 7.966733050e+00 7.966733050e+00 2.575268150e+00 2.575268150e+00 9.589834670e+00 9.589834670e+00 1.76 3.932941439e+00 3.932941439e+00 6.984293181e+00 6.984293181e+00 2.050838075e+00 2.050838075e+00 8.463099752e+00 8.463099752e+00 1.78 3.260411947e+00 3.260411947e+00 6.048967107e+00 6.048967107e+00 1.565449202e+00 1.565449202e+00 7.456537433e+00 7.456537433e+00 1.80 2.635266873e+00 2.635266873e+00 5.204601466e+00 5.204601466e+00 1.117772599e+00 1.117772599e+00 6.498490045e+00 6.498490045e+00 1.82 2.054976328e+00 2.054976328e+00 4.417832747e+00 4.417832747e+00 7.056077124e-01 7.056077124e-01 5.631756430e+00 5.631756430e+00 1.84 1.517107541e+00 1.517107541e+00 3.685261967e+00 3.685261967e+00 3.268311899e-01 3.268311899e-01 4.821719723e+00 4.821719723e+00 1.86 1.019963082e+00 1.019963082e+00 3.003634334e+00 3.003634334e+00 -2.059730028e-02 -2.059730028e-02 4.064658187e+00 4.064658187e+00 1.88 5.612151817e-01 5.612151817e-01 2.368464083e+00 2.368464083e+00 -3.371947996e-01 -3.371947996e-01 3.359620522e+00 3.359620522e+00 1.90 1.379934313e-01 1.379934313e-01 1.778776752e+00 1.778776752e+00 -6.257971706e-01 -6.257971706e-01 2.702940999e+00 2.702940999e+00 1.92 -2.517169394e-01 -2.517169394e-01 1.230792243e+00 1.230792243e+00 -8.892009914e-01 -8.892009914e-01 2.091647903e+00 2.091647903e+00 1.94 -6.098434481e-01 -6.098434481e-01 7.213167422e-01 7.213167422e-01 -1.128876038e+00 -1.128876038e+00 1.523868961e+00 1.523868961e+00 1.96 -9.382440846e-01 -9.382440846e-01 2.501639216e-01 2.501639216e-01 -1.346200682e+00 -1.346200682e+00 9.968323038e-01 9.968323038e-01 1.98 -1.239907175e+00 -1.239907175e+00 -1.862375695e-01 -1.862375695e-01 -1.543250746e+00 -1.543250746e+00 5.085487599e-01 5.085487599e-01 2.00 -1.515073692e+00 -1.515073692e+00 -5.891748973e-01 -5.891748973e-01 -1.721087233e+00 -1.721087233e+00 5.662285552e-02 5.662285552e-02 2.02 -1.765359925e+00 -1.765359925e+00 -9.595903184e-01 -9.595903184e-01 -1.880733041e+00 -1.880733041e+00 -3.613346462e-01 -3.613346462e-01 2.04 -1.993719582e+00 -1.993719582e+00 -1.299027429e+00 -1.299027429e+00 -2.023461938e+00 -2.023461938e+00 -7.468640919e-01 -7.468640919e-01 2.06 -2.200104826e+00 -2.200104826e+00 -1.610218284e+00 -1.610218284e+00 -2.150473008e+00 -2.150473008e+00 -1.101828454e+00 -1.101828454e+00 2.08 -2.385108031e+00 -2.385108031e+00 -1.894867349e+00 -1.894867349e+00 -2.262909314e+00 -2.262909314e+00 -1.427164922e+00 -1.427164922e+00 2.10 -2.550203213e+00 -2.550203213e+00 -2.154832867e+00 -2.154832867e+00 -2.361362156e+00 -2.361362156e+00 -1.726026706e+00 -1.726026706e+00 2.12 -2.697009124e+00 -2.697009124e+00 -2.391282145e+00 -2.391282145e+00 -2.447302644e+00 -2.447302644e+00 -1.999525032e+00 -1.999525032e+00 2.14 -2.827200557e+00 -2.827200557e+00 -2.605645636e+00 -2.605645636e+00 -2.521664900e+00 -2.521664900e+00 -2.249254530e+00 -2.249254530e+00 2.16 -2.942516847e+00 -2.942516847e+00 -2.799559581e+00 -2.799559581e+00 -2.585640389e+00 -2.585640389e+00 -2.477074334e+00 -2.477074334e+00 2.18 -3.043631663e+00 -3.043631663e+00 -2.974036139e+00 -2.974036139e+00 -2.639760660e+00 -2.639760660e+00 -2.683871927e+00 -2.683871927e+00 2.20 -3.131223977e+00 -3.131223977e+00 -3.130231131e+00 -3.130231131e+00 -2.684726008e+00 -2.684726008e+00 -2.870676977e+00 -2.870676977e+00 2.22 -3.206751735e+00 -3.206751735e+00 -3.269200544e+00 -3.269200544e+00 -2.721251729e+00 -2.721251729e+00 -3.038779918e+00 -3.038779918e+00 2.24 -3.271603047e+00 -3.271603047e+00 -3.390765822e+00 -3.390765822e+00 -2.750005499e+00 -2.750005499e+00 -3.189496259e+00 -3.189496259e+00 2.26 -3.325470068e+00 -3.325470068e+00 -3.497495599e+00 -3.497495599e+00 -2.771586708e+00 -2.771586708e+00 -3.322727807e+00 -3.322727807e+00 2.28 -3.369167140e+00 -3.369167140e+00 -3.590334505e+00 -3.590334505e+00 -2.785699243e+00 -2.785699243e+00 -3.440095397e+00 -3.440095397e+00 2.30 -3.403002523e+00 -3.403002523e+00 -3.669768718e+00 -3.669768718e+00 -2.793827456e+00 -2.793827456e+00 -3.543487634e+00 -3.543487634e+00 2.32 -3.427903882e+00 -3.427903882e+00 -3.737058904e+00 -3.737058904e+00 -2.796487593e+00 -2.796487593e+00 -3.633583799e+00 -3.633583799e+00 2.34 -3.444855759e+00 -3.444855759e+00 -3.793076741e+00 -3.793076741e+00 -2.794145596e+00 -2.794145596e+00 -3.710991707e+00 -3.710991707e+00 2.36 -3.454486701e+00 -3.454486701e+00 -3.838589314e+00 -3.838589314e+00 -2.787235318e+00 -2.787235318e+00 -3.776331116e+00 -3.776331116e+00 2.38 -3.457386902e+00 -3.457386902e+00 -3.874323853e+00 -3.874323853e+00 -2.776158812e+00 -2.776158812e+00 -3.830706032e+00 -3.830706032e+00 2.40 -3.454110123e+00 -3.454110123e+00 -3.900969382e+00 -3.900969382e+00 -2.761231883e+00 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