# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Ko-W-S-Jeon-J-B--Pd-Ti # implementation = 2018--Ko-W-S--Pd-Ti--LAMMPS--ipr1 # composition = PdTi # 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 2026-08-31 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 2.107124993e+02 2.107124993e+02 2.125498509e+02 2.125498509e+02 nan nan 0.74 nan nan nan nan 1.986347200e+02 1.986347200e+02 2.001992639e+02 2.001992639e+02 nan nan 0.76 nan nan nan nan 1.873077662e+02 1.873077662e+02 1.886343913e+02 1.886343913e+02 nan nan 0.78 nan nan nan nan 1.766785975e+02 1.766785975e+02 1.777979978e+02 1.777979978e+02 nan nan 0.80 nan nan nan nan 1.666982823e+02 1.666982823e+02 1.676374388e+02 1.676374388e+02 nan nan 0.82 4.122970656e+02 4.122970656e+02 nan nan 1.573216670e+02 1.573216670e+02 1.581042772e+02 1.581042772e+02 nan nan 0.84 3.871964045e+02 3.871964045e+02 nan nan 1.485070730e+02 1.485070730e+02 1.491539321e+02 1.491539321e+02 nan nan 0.86 3.635990370e+02 3.635990370e+02 nan nan 1.402160169e+02 1.402160169e+02 1.407453575e+02 1.407453575e+02 nan nan 0.88 3.414140221e+02 3.414140221e+02 nan nan 1.324129541e+02 1.324129541e+02 1.328407477e+02 1.328407477e+02 nan nan 0.90 3.205559523e+02 3.205559523e+02 3.931234573e+02 3.931234573e+02 1.250650433e+02 1.250650433e+02 1.254052676e+02 1.254052676e+02 nan nan 0.92 3.009446203e+02 3.009446203e+02 3.724052063e+02 3.724052063e+02 1.181419296e+02 1.181419296e+02 1.184068056e+02 1.184068056e+02 4.103945339e+02 4.103945339e+02 0.94 2.825047055e+02 2.825047055e+02 3.527143730e+02 3.527143730e+02 1.116155454e+02 1.116155454e+02 1.118157475e+02 1.118157475e+02 3.885029002e+02 3.885029002e+02 0.96 2.651654791e+02 2.651654791e+02 3.340007678e+02 3.340007678e+02 1.054599270e+02 1.054599270e+02 1.056047695e+02 1.056047695e+02 3.677197615e+02 3.677197615e+02 0.98 2.488605268e+02 2.488605268e+02 3.162166891e+02 3.162166891e+02 9.965104690e+01 9.965104690e+01 9.974864798e+01 9.974864798e+01 3.479892951e+02 3.479892951e+02 1.00 2.335274874e+02 2.335274874e+02 2.993167963e+02 2.993167963e+02 9.416665899e+01 9.416665899e+01 9.422408658e+01 9.422408658e+01 3.292585500e+02 3.292585500e+02 1.02 2.191078071e+02 2.191078071e+02 2.832579888e+02 2.832579888e+02 8.898615636e+01 8.898615636e+01 8.900955655e+01 8.900955655e+01 3.114772939e+02 3.114772939e+02 1.04 2.055465084e+02 2.055465084e+02 2.679992917e+02 2.679992917e+02 8.409044087e+01 8.409044087e+01 8.408515139e+01 8.408515139e+01 2.945978700e+02 2.945978700e+02 1.06 1.927919725e+02 1.927919725e+02 2.535017477e+02 2.535017477e+02 7.946180321e+01 7.946180321e+01 7.943245348e+01 7.943245348e+01 2.785750610e+02 2.785750610e+02 1.08 1.807957345e+02 1.807957345e+02 2.397283141e+02 2.397283141e+02 7.508381268e+01 7.508381268e+01 7.503441206e+01 7.503441206e+01 2.633659596e+02 2.633659596e+02 1.10 1.695122911e+02 1.695122911e+02 2.266437662e+02 2.266437662e+02 7.094121598e+01 7.094121598e+01 7.087523138e+01 7.087523138e+01 2.489298475e+02 2.489298475e+02 1.12 1.588989194e+02 1.588989194e+02 2.142146050e+02 2.142146050e+02 6.701984415e+01 6.701984415e+01 6.694026846e+01 6.694026846e+01 2.352280798e+02 2.352280798e+02 1.14 1.489155067e+02 1.489155067e+02 2.024089698e+02 2.024089698e+02 6.330652721e+01 6.330652721e+01 6.321593942e+01 6.321593942e+01 2.222239757e+02 2.222239757e+02 1.16 1.395243903e+02 1.395243903e+02 1.911965561e+02 1.911965561e+02 5.978901564e+01 5.978901564e+01 5.968963369e+01 5.968963369e+01 2.098827159e+02 2.098827159e+02 1.18 1.306902071e+02 1.306902071e+02 1.805485371e+02 1.805485371e+02 5.645590833e+01 5.645590833e+01 5.634963550e+01 5.634963550e+01 1.981712444e+02 1.981712444e+02 1.20 1.223797521e+02 1.223797521e+02 1.704374894e+02 1.704374894e+02 5.329658640e+01 5.329658640e+01 5.318505206e+01 5.318505206e+01 1.870581764e+02 1.870581764e+02 1.22 1.145618455e+02 1.145618455e+02 1.608373230e+02 1.608373230e+02 5.030115240e+01 5.030115240e+01 5.018574772e+01 5.018574772e+01 1.765137113e+02 1.765137113e+02 1.24 1.072072076e+02 1.072072076e+02 1.517232143e+02 1.517232143e+02 4.746037448e+01 4.746037448e+01 4.734228369e+01 4.734228369e+01 1.665095492e+02 1.665095492e+02 1.26 1.002883419e+02 1.002883419e+02 1.430715435e+02 1.430715435e+02 4.476563513e+01 4.476563513e+01 4.464586296e+01 4.464586296e+01 1.570188134e+02 1.570188134e+02 1.28 9.377942448e+01 9.377942448e+01 1.348598342e+02 1.348598342e+02 4.220888410e+01 4.220888410e+01 4.208827971e+01 4.208827971e+01 1.480159763e+02 1.480159763e+02 1.30 8.765620074e+01 8.765620074e+01 1.270666969e+02 1.270666969e+02 3.978259514e+01 3.978259514e+01 3.966187308e+01 3.966187308e+01 1.394767890e+02 1.394767890e+02 1.32 8.189588833e+01 8.189588833e+01 1.196717754e+02 1.196717754e+02 3.747972635e+01 3.747972635e+01 3.735948482e+01 3.735948482e+01 1.313782156e+02 1.313782156e+02 1.34 7.647708586e+01 7.647708586e+01 1.126556954e+02 1.126556954e+02 3.529368361e+01 3.529368361e+01 3.517442047e+01 3.517442047e+01 1.236983699e+02 1.236983699e+02 1.36 7.137968742e+01 7.137968742e+01 1.060000161e+02 1.060000161e+02 3.321828718e+01 3.321828718e+01 3.310041381e+01 3.310041381e+01 1.164164569e+02 1.164164569e+02 1.38 6.658480229e+01 6.658480229e+01 9.968718462e+01 9.968718462e+01 3.124774088e+01 3.124774088e+01 3.113159432e+01 3.113159432e+01 1.095127158e+02 1.095127158e+02 1.40 6.207467961e+01 6.207467961e+01 9.370049227e+01 9.370049227e+01 2.937660382e+01 2.937660382e+01 2.926245729e+01 2.926245729e+01 1.029683676e+02 1.029683676e+02 1.42 5.783263777e+01 5.783263777e+01 8.802403313e+01 8.802403313e+01 2.759976447e+01 2.759976447e+01 2.748783653e+01 2.748783653e+01 9.676556459e+01 9.676556459e+01 1.44 5.384299819e+01 5.384299819e+01 8.264266492e+01 8.264266492e+01 2.591241675e+01 2.591241675e+01 2.580287927e+01 2.580287927e+01 9.088734252e+01 9.088734252e+01 1.46 5.009102316e+01 5.009102316e+01 7.754197178e+01 7.754197178e+01 2.431003816e+01 2.431003816e+01 2.420302317e+01 2.420302317e+01 8.531757597e+01 8.531757597e+01 1.48 4.656285766e+01 4.656285766e+01 7.270822891e+01 7.270822891e+01 2.278836959e+01 2.278836959e+01 2.268397529e+01 2.268397529e+01 8.004093550e+01 8.004093550e+01 1.50 4.324547470e+01 4.324547470e+01 6.812836904e+01 6.812836904e+01 2.134339681e+01 2.134339681e+01 2.124169270e+01 2.124169270e+01 7.504284735e+01 7.504284735e+01 1.52 4.012662424e+01 4.012662424e+01 6.378995056e+01 6.378995056e+01 1.997133350e+01 1.997133350e+01 1.987236483e+01 1.987236483e+01 7.030945518e+01 7.030945518e+01 1.54 3.719478516e+01 3.719478516e+01 5.968112729e+01 5.968112729e+01 1.866860550e+01 1.866860550e+01 1.857239717e+01 1.857239717e+01 6.582758391e+01 6.582758391e+01 1.56 3.443912033e+01 3.443912033e+01 5.579061972e+01 5.579061972e+01 1.743183654e+01 1.743183654e+01 1.733839634e+01 1.733839634e+01 6.158470541e+01 6.158470541e+01 1.58 3.184943452e+01 3.184943452e+01 5.210768773e+01 5.210768773e+01 1.625783492e+01 1.625783492e+01 1.616715643e+01 1.616715643e+01 5.756890605e+01 5.756890605e+01 1.60 2.941613490e+01 2.941613490e+01 4.862210465e+01 4.862210465e+01 1.514358140e+01 1.514358140e+01 1.505564641e+01 1.505564641e+01 5.376885593e+01 5.376885593e+01 1.62 2.713019408e+01 2.713019408e+01 4.532413264e+01 4.532413264e+01 1.408621801e+01 1.408621801e+01 1.400099861e+01 1.400099861e+01 5.017377971e+01 5.017377971e+01 1.64 2.498311547e+01 2.498311547e+01 4.220449921e+01 4.220449921e+01 1.308303772e+01 1.308303772e+01 1.300049814e+01 1.300049814e+01 4.677342897e+01 4.677342897e+01 1.66 2.296690077e+01 2.296690077e+01 3.925437499e+01 3.925437499e+01 1.213147505e+01 1.213147505e+01 1.205157313e+01 1.205157313e+01 4.355805608e+01 4.355805608e+01 1.68 2.107401961e+01 2.107401961e+01 3.646535260e+01 3.646535260e+01 1.122909732e+01 1.122909732e+01 1.115178584e+01 1.115178584e+01 4.051838929e+01 4.051838929e+01 1.70 1.929738101e+01 1.929738101e+01 3.382942643e+01 3.382942643e+01 1.037359666e+01 1.037359666e+01 1.029882448e+01 1.029882448e+01 3.764560924e+01 3.764560924e+01 1.72 1.763030670e+01 1.763030670e+01 3.133897359e+01 3.133897359e+01 9.562782675e+00 9.562782675e+00 9.490495632e+00 9.490495632e+00 3.493132666e+01 3.493132666e+01 1.74 1.606650607e+01 1.606650607e+01 2.898673565e+01 2.898673565e+01 8.794575664e+00 8.794575664e+00 8.724717393e+00 8.724717393e+00 3.236756110e+01 3.236756110e+01 1.76 1.460005278e+01 1.460005278e+01 2.676580137e+01 2.676580137e+01 8.067000408e+00 8.067000408e+00 7.999513013e+00 7.999513013e+00 2.994672095e+01 2.994672095e+01 1.78 1.322536273e+01 1.322536273e+01 2.466959016e+01 2.466959016e+01 7.378180460e+00 7.378180460e+00 7.313005083e+00 7.313005083e+00 2.766158432e+01 2.766158432e+01 1.80 1.193717349e+01 1.193717349e+01 2.269183646e+01 2.269183646e+01 6.726332896e+00 6.726332896e+00 6.663410192e+00 6.663410192e+00 2.550528093e+01 2.550528093e+01 1.82 1.073052503e+01 1.073052503e+01 2.082657482e+01 2.082657482e+01 6.109763491e+00 6.109763491e+00 6.049034028e+00 6.049034028e+00 2.347127502e+01 2.347127502e+01 1.84 9.600741602e+00 9.600741602e+00 1.906812565e+01 1.906812565e+01 5.526862283e+00 5.526862283e+00 5.468266877e+00 5.468266877e+00 2.155334896e+01 2.155334896e+01 1.86 8.543414787e+00 8.543414787e+00 1.741108177e+01 1.741108177e+01 4.976099501e+00 4.976099501e+00 4.919579495e+00 4.919579495e+00 1.974558786e+01 1.974558786e+01 1.88 7.554387615e+00 7.554387615e+00 1.585029552e+01 1.585029552e+01 4.456383293e+00 4.456383293e+00 4.405565313e+00 4.405565313e+00 1.804236479e+01 1.804236479e+01 1.90 6.629739647e+00 6.629739647e+00 1.438086648e+01 1.438086648e+01 3.969929555e+00 3.969929555e+00 3.962335046e+00 3.962335046e+00 1.643832689e+01 1.643832689e+01 1.92 5.765773005e+00 5.765773005e+00 1.299812986e+01 1.299812986e+01 3.507601475e+00 3.507601475e+00 3.506602339e+00 3.506602339e+00 1.492838206e+01 1.492838206e+01 1.94 4.958999260e+00 4.958999260e+00 1.169764536e+01 1.169764536e+01 3.071142899e+00 3.071142899e+00 3.070854020e+00 3.070854020e+00 1.350768638e+01 1.350768638e+01 1.96 4.206127135e+00 4.206127135e+00 1.047518659e+01 1.047518659e+01 2.660287380e+00 2.660287380e+00 2.660674807e+00 2.660674807e+00 1.217163215e+01 1.217163215e+01 1.98 3.504050973e+00 3.504050973e+00 9.326731025e+00 9.326731025e+00 2.273914709e+00 2.273914709e+00 2.274946176e+00 2.274946176e+00 1.091583647e+01 1.091583647e+01 2.00 2.849839904e+00 2.849839904e+00 8.248450359e+00 8.248450359e+00 1.910963251e+00 1.910963251e+00 1.912608137e+00 1.912608137e+00 9.736130462e+00 9.736130462e+00 2.02 2.240727694e+00 2.240727694e+00 7.236701405e+00 7.236701405e+00 1.570427326e+00 1.570427326e+00 1.572656598e+00 1.572656598e+00 8.628548949e+00 8.628548949e+00 2.04 1.674103198e+00 1.674103198e+00 6.288017364e+00 6.288017364e+00 1.251354493e+00 1.251354493e+00 1.254140635e+00 1.254140635e+00 7.589320703e+00 7.589320703e+00 2.06 1.147501415e+00 1.147501415e+00 5.399099525e+00 5.399099525e+00 9.528426414e-01 9.528426414e-01 9.561595706e-01 9.561595706e-01 6.614859124e+00 6.614859124e+00 2.08 6.585950737e-01 6.585950737e-01 4.566809359e+00 4.566809359e+00 6.740367965e-01 6.740367965e-01 6.778597428e-01 6.778597428e-01 5.701753401e+00 5.701753401e+00 2.10 2.051867344e-01 2.051867344e-01 3.788160978e+00 3.788160978e+00 4.141254992e-01 4.141254992e-01 4.184308540e-01 4.184308540e-01 4.846760090e+00 4.846760090e+00 2.12 -2.147986279e-01 -2.147986279e-01 3.060313953e+00 3.060313953e+00 1.723366392e-01 1.723366392e-01 1.771017566e-01 1.771017566e-01 4.046795108e+00 4.046795108e+00 2.14 -6.033205984e-01 -6.033205984e-01 2.380566466e+00 2.380566466e+00 -5.206739481e-02 -5.206739481e-02 -4.686445110e-02 -4.686445110e-02 3.298926115e+00 3.298926115e+00 2.16 -9.622298748e-01 -9.622298748e-01 1.746348789e+00 1.746348789e+00 -2.597953619e-01 -2.597953619e-01 -2.541761355e-01 -2.541761355e-01 2.600365258e+00 2.600365258e+00 2.18 -1.293274429e+00 -1.293274429e+00 1.155217056e+00 1.155217056e+00 -4.515336971e-01 -4.515336971e-01 -4.455197240e-01 -4.455197240e-01 1.948462274e+00 1.948462274e+00 2.20 -1.598105298e+00 -1.598105298e+00 6.048473371e-01 6.048473371e-01 -6.279539344e-01 -6.279539344e-01 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