# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Al # implementation = 2017--Kim-J-S--Pt-Al--LAMMPS--ipr1 # composition = AlPt # 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 nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 6.112667432e+02 6.112667432e+02 nan nan 0.90 nan nan nan nan 5.667542235e+02 5.667542235e+02 nan nan 0.92 nan nan nan nan 5.255152590e+02 5.255152590e+02 nan nan 0.94 nan nan nan nan 4.872973135e+02 4.872973135e+02 nan nan 0.96 nan nan nan nan 4.518685816e+02 4.518685816e+02 nan nan 0.98 nan nan nan nan 4.190161873e+02 4.190161873e+02 nan nan 1.00 nan nan nan nan 3.885445471e+02 3.885445471e+02 nan nan 1.02 nan nan nan nan 3.602738787e+02 3.602738787e+02 nan nan 1.04 6.239586648e+02 6.239586648e+02 nan nan 3.340388456e+02 3.340388456e+02 nan nan 1.06 5.766686570e+02 5.766686570e+02 nan nan 3.096873221e+02 3.096873221e+02 nan nan 1.08 5.328996090e+02 5.328996090e+02 nan nan 2.870792692e+02 2.870792692e+02 nan nan 1.10 4.923864758e+02 4.923864758e+02 nan nan 2.660857110e+02 2.660857110e+02 nan nan 1.12 4.548845688e+02 4.548845688e+02 6.993587079e+02 6.993587079e+02 2.465878018e+02 2.465878018e+02 nan nan 1.14 4.201679611e+02 4.201679611e+02 6.492386417e+02 6.492386417e+02 2.284759766e+02 2.284759766e+02 7.059737025e+02 7.059737025e+02 1.16 3.880280207e+02 3.880280207e+02 6.025328975e+02 6.025328975e+02 2.116491761e+02 2.116491761e+02 6.568746036e+02 6.568746036e+02 1.18 3.582720587e+02 3.582720587e+02 5.590153553e+02 5.590153553e+02 1.960141407e+02 1.960141407e+02 6.110151354e+02 6.110151354e+02 1.20 3.307220854e+02 3.307220854e+02 5.184745891e+02 5.184745891e+02 1.814847659e+02 1.814847659e+02 5.681878436e+02 5.681878436e+02 1.22 3.052136649e+02 3.052136649e+02 4.807129231e+02 4.807129231e+02 1.679815148e+02 1.679815148e+02 5.281983056e+02 5.281983056e+02 1.24 2.815948610e+02 2.815948610e+02 4.455455517e+02 4.455455517e+02 1.554308815e+02 1.554308815e+02 4.908643209e+02 4.908643209e+02 1.26 2.597252656e+02 2.597252656e+02 4.127997122e+02 4.127997122e+02 1.437649010e+02 1.437649010e+02 4.560151521e+02 4.560151521e+02 1.28 2.394751041e+02 2.394751041e+02 3.823139128e+02 3.823139128e+02 1.329207019e+02 1.329207019e+02 4.234908125e+02 4.234908125e+02 1.30 2.207244125e+02 2.207244125e+02 3.539372070e+02 3.539372070e+02 1.228400973e+02 1.228400973e+02 3.931413982e+02 3.931413982e+02 1.32 2.033622783e+02 2.033622783e+02 3.275285165e+02 3.275285165e+02 1.134692113e+02 1.134692113e+02 3.648264610e+02 3.648264610e+02 1.34 1.872861417e+02 1.872861417e+02 3.029559952e+02 3.029559952e+02 1.047581368e+02 1.047581368e+02 3.384144200e+02 3.384144200e+02 1.36 1.724011516e+02 1.724011516e+02 2.800964350e+02 2.800964350e+02 9.666062241e+01 9.666062241e+01 3.137820101e+02 3.137820101e+02 1.38 1.586195730e+02 1.586195730e+02 2.588347088e+02 2.588347088e+02 8.913378670e+01 8.913378670e+01 2.908137640e+02 2.908137640e+02 1.40 1.458602399e+02 1.458602399e+02 2.390632494e+02 2.390632494e+02 8.213785536e+01 8.213785536e+01 2.694015266e+02 2.694015266e+02 1.42 1.340480522e+02 1.340480522e+02 2.206815605e+02 2.206815605e+02 7.563592105e+01 7.563592105e+01 2.494439991e+02 2.494439991e+02 1.44 1.231135108e+02 1.231135108e+02 2.035957609e+02 2.035957609e+02 6.959372304e+01 6.959372304e+01 2.308463120e+02 2.308463120e+02 1.46 1.129922907e+02 1.129922907e+02 1.877181556e+02 1.877181556e+02 6.397944507e+01 6.397944507e+01 2.135196229e+02 2.135196229e+02 1.48 1.036248457e+02 1.036248457e+02 1.729668360e+02 1.729668360e+02 5.876352992e+01 5.876352992e+01 1.973807412e+02 1.973807412e+02 1.50 9.495604542e+01 9.495604542e+01 1.592653045e+02 1.592653045e+02 5.391850902e+01 5.391850902e+01 1.823517742e+02 1.823517742e+02 1.52 8.693483972e+01 8.693483972e+01 1.465421237e+02 1.465421237e+02 4.941884606e+01 4.941884606e+01 1.683597965e+02 1.683597965e+02 1.54 7.951394961e+01 7.951394961e+01 1.347305880e+02 1.347305880e+02 4.524079313e+01 4.524079313e+01 1.553365387e+02 1.553365387e+02 1.56 7.264958203e+01 7.264958203e+01 1.237684158e+02 1.237684158e+02 4.136225844e+01 4.136225844e+01 1.432180960e+02 1.432180960e+02 1.58 6.630116685e+01 6.630116685e+01 1.135974622e+02 1.135974622e+02 3.776268461e+01 3.776268461e+01 1.319446550e+02 1.319446550e+02 1.60 6.043111415e+01 6.043111415e+01 1.041634492e+02 1.041634492e+02 3.442293655e+01 3.442293655e+01 1.214602365e+02 1.214602365e+02 1.62 5.500459025e+01 5.500459025e+01 9.541571392e+01 9.541571392e+01 3.132519826e+01 3.132519826e+01 1.117124554e+02 1.117124554e+02 1.64 4.998931110e+01 4.998931110e+01 8.730697269e+01 8.730697269e+01 2.845287759e+01 2.845287759e+01 1.026522945e+02 1.026522945e+02 1.66 4.535535149e+01 4.535535149e+01 7.979310027e+01 7.979310027e+01 2.579051848e+01 2.579051848e+01 9.423389287e+01 9.423389287e+01 1.68 4.107496901e+01 4.107496901e+01 7.283292347e+01 7.283292347e+01 2.332371990e+01 2.332371990e+01 8.641434715e+01 8.641434715e+01 1.70 3.712244136e+01 3.712244136e+01 6.638802774e+01 6.638802774e+01 2.103906106e+01 2.103906106e+01 7.915352515e+01 7.915352515e+01 1.72 3.347391632e+01 3.347391632e+01 6.042257661e+01 6.042257661e+01 1.892403228e+01 1.892403228e+01 7.241389108e+01 7.241389108e+01 1.74 3.010727300e+01 3.010727300e+01 5.490314233e+01 5.490314233e+01 1.696697107e+01 1.696697107e+01 6.616034162e+01 6.616034162e+01 1.76 2.700199374e+01 2.700199374e+01 4.979854787e+01 4.979854787e+01 1.515700302e+01 1.515700302e+01 6.036005212e+01 6.036005212e+01 1.78 2.413904579e+01 2.413904579e+01 4.507971873e+01 4.507971873e+01 1.348398711e+01 1.348398711e+01 5.498233241e+01 5.498233241e+01 1.80 2.150077185e+01 2.150077185e+01 4.071954470e+01 4.071954470e+01 1.193846498e+01 1.193846498e+01 4.999849157e+01 4.999849157e+01 1.82 1.907078903e+01 1.907078903e+01 3.669275019e+01 3.669275019e+01 1.051161410e+01 1.051161410e+01 4.538171109e+01 4.538171109e+01 1.84 1.683389537e+01 1.683389537e+01 3.297577327e+01 3.297577327e+01 9.195204133e+00 9.195204133e+00 4.110692598e+01 4.110692598e+01 1.86 1.477598341e+01 1.477598341e+01 2.954665233e+01 2.954665233e+01 7.981556662e+00 7.981556662e+00 3.715071322e+01 3.715071322e+01 1.88 1.288396025e+01 1.288396025e+01 2.638492027e+01 2.638492027e+01 6.863507683e+00 6.863507683e+00 3.349118722e+01 3.349118722e+01 1.90 1.114567368e+01 1.114567368e+01 2.347150536e+01 2.347150536e+01 5.834372848e+00 5.834372848e+00 3.010790175e+01 3.010790175e+01 1.92 9.549843716e+00 9.549843716e+00 2.078863874e+01 2.078863874e+01 4.887915147e+00 4.887915147e+00 2.698175809e+01 2.698175809e+01 1.94 8.085999355e+00 8.085999355e+00 1.831976780e+01 1.831976780e+01 4.018314890e+00 4.018314890e+00 2.409491881e+01 2.409491881e+01 1.96 6.744419982e+00 6.744419982e+00 1.604947527e+01 1.604947527e+01 3.220141783e+00 3.220141783e+00 2.143072704e+01 2.143072704e+01 1.98 5.516081146e+00 5.516081146e+00 1.396340355e+01 1.396340355e+01 2.488328959e+00 2.488328959e+00 1.897363072e+01 1.897363072e+01 2.00 4.392604353e+00 4.392604353e+00 1.204818399e+01 1.204818399e+01 1.818148804e+00 1.818148804e+00 1.670911167e+01 1.670911167e+01 2.02 3.366210567e+00 3.366210567e+00 1.029137081e+01 1.029137081e+01 1.205190459e+00 1.205190459e+00 1.462361908e+01 1.462361908e+01 2.04 2.429677145e+00 2.429677145e+00 8.681379306e+00 8.681379306e+00 6.453388569e-01 6.453388569e-01 1.270450712e+01 1.270450712e+01 2.06 1.576297929e+00 1.576297929e+00 7.207428121e+00 7.207428121e+00 1.347551901e-01 1.347551901e-01 1.093997658e+01 1.093997658e+01 2.08 7.998462827e-01 7.998462827e-01 5.859485310e+00 5.859485310e+00 -3.301412902e-01 -3.301412902e-01 9.319020129e+00 9.319020129e+00 2.10 9.454081193e-02 9.454081193e-02 4.628217908e+00 4.628217908e+00 -7.526902504e-01 -7.526902504e-01 7.831371015e+00 7.831371015e+00 2.12 -5.449863971e-01 -5.449863971e-01 3.504944865e+00 3.504944865e+00 -1.136006107e+00 -1.136006107e+00 6.467455022e+00 6.467455022e+00 2.14 -1.123719232e+00 -1.123719232e+00 2.481593021e+00 2.481593021e+00 -1.482992799e+00 -1.482992799e+00 5.218345462e+00 5.218345462e+00 2.16 -1.646284870e+00 -1.646284870e+00 1.550656033e+00 1.550656033e+00 -1.796357574e+00 -1.796357574e+00 4.075721000e+00 4.075721000e+00 2.18 -2.116979116e+00 -2.116979116e+00 7.051559621e-01 7.051559621e-01 -2.078623861e+00 -2.078623861e+00 3.031826169e+00 3.031826169e+00 2.20 -2.539789904e+00 -2.539789904e+00 -6.139255616e-02 -6.139255616e-02 -2.332143286e+00 -2.332143286e+00 2.079434375e+00 2.079434375e+00 2.22 -2.918419109e+00 -2.918419109e+00 -7.550158176e-01 -7.550158176e-01 -2.559106899e+00 -2.559106899e+00 1.211813257e+00 1.211813257e+00 2.24 -3.256302789e+00 -3.256302789e+00 -1.381312293e+00 -1.381312293e+00 -2.761555656e+00 -2.761555656e+00 4.226922590e-01 4.226922590e-01 2.26 -3.556629972e+00 -3.556629972e+00 -1.945481840e+00 -1.945481840e+00 -2.941390216e+00 -2.941390216e+00 -2.937677485e-01 -2.937677485e-01 2.28 -3.822360102e+00 -3.822360102e+00 -2.452352940e+00 -2.452352940e+00 -3.100380098e+00 -3.100380098e+00 -9.430028974e-01 -9.430028974e-01 2.30 -4.056239236e+00 -4.056239236e+00 -2.906408158e+00 -2.906408158e+00 -3.240172230e+00 -3.240172230e+00 -1.530072941e+00 -1.530072941e+00 2.32 -4.260815085e+00 -4.260815085e+00 -3.311807871e+00 -3.311807871e+00 -3.362298949e+00 -3.362298949e+00 -2.059686168e+00 -2.059686168e+00 2.34 -4.438450993e+00 -4.438450993e+00 -3.672412451e+00 -3.672412451e+00 -3.468185469e+00 -3.468185469e+00 -2.536222716e+00 -2.536222716e+00 2.36 -4.591338910e+00 -4.591338910e+00 -3.991802932e+00 -3.991802932e+00 -3.559156871e+00 -3.559156871e+00 -2.963756397e+00 -2.963756397e+00 2.38 -4.721511464e+00 -4.721511464e+00 -4.273300324e+00 -4.273300324e+00 -3.636444626e+00 -3.636444626e+00 -3.346075107e+00 -3.346075107e+00 2.40 -4.830853164e+00 -4.830853164e+00 -4.519983609e+00 -4.519983609e+00 -3.701192701e+00 -3.701192701e+00 -3.686699935e+00 -3.686699935e+00 2.42 -4.921110822e+00 -4.921110822e+00 -4.734706546e+00 -4.734706546e+00 -3.754463260e+00 -3.754463260e+00 -3.988903027e+00 -3.988903027e+00 2.44 -4.993903236e+00 -4.993903236e+00 -4.920113336e+00 -4.920113336e+00 -3.797241996e+00 -3.797241996e+00 -4.255724305e+00 -4.255724305e+00 2.46 -5.050730198e+00 -5.050730198e+00 -5.078653242e+00 -5.078653242e+00 -3.830443111e+00 -3.830443111e+00 -4.489987097e+00 -4.489987097e+00 2.48 -5.092980863e+00 -5.092980863e+00 -5.212594210e+00 -5.212594210e+00 -3.854913973e+00 -3.854913973e+00 -4.694312758e+00 -4.694312758e+00 2.50 -5.121941538e+00 -5.121941538e+00 -5.324035582e+00 -5.324035582e+00 -3.871439463e+00 -3.871439463e+00 -4.871134333e+00 -4.871134333e+00 2.52 -5.138802921e+00 -5.138802921e+00 -5.414919941e+00 -5.414919941e+00 -3.880746042e+00 -3.880746042e+00 -5.022709341e+00 -5.022709341e+00 2.54 -5.144666839e+00 -5.144666839e+00 -5.487044156e+00 -5.487044156e+00 -3.883505544e+00 -3.883505544e+00 -5.151131711e+00 -5.151131711e+00 2.56 -5.140552512e+00 -5.140552512e+00 -5.542069674e+00 -5.542069674e+00 -3.880338731e+00 -3.880338731e+00 -5.258342953e+00 -5.258342953e+00 2.58 -5.127402382e+00 -5.127402382e+00 -5.581532114e+00 -5.581532114e+00 -3.871818604e+00 -3.871818604e+00 -5.346142585e+00 -5.346142585e+00 2.60 -5.106087539e+00 -5.106087539e+00 -5.606850207e+00 -5.606850207e+00 -3.858473506e+00 -3.858473506e+00 -5.416197881e+00 -5.416197881e+00 2.62 -5.077412762e+00 -5.077412762e+00 -5.619334120e+00 -5.619334120e+00 -3.840790022e+00 -3.840790022e+00 -5.470052977e+00 -5.470052977e+00 2.64 -5.042121222e+00 -5.042121222e+00 -5.620193218e+00 -5.620193218e+00 -3.819215695e+00 -3.819215695e+00 -5.509137374e+00 -5.509137374e+00 2.66 -5.000898849e+00 -5.000898849e+00 -5.610543286e+00 -5.610543286e+00 -3.794161564e+00 -3.794161564e+00 -5.534773881e+00 -5.534773881e+00 2.68 -4.954378395e+00 -4.954378395e+00 -5.591413258e+00 -5.591413258e+00 -3.766004555e+00 -3.766004555e+00 -5.548186031e+00 -5.548186031e+00 2.70 -4.903143225e+00 -4.903143225e+00 -5.563751482e+00 -5.563751482e+00 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