# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = Fe3Zr # 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 2024-04-11 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 2.753184746e+02 nan nan 1.16 2.498646105e+02 nan nan 1.18 2.267186349e+02 nan nan 1.20 2.056559174e+02 nan nan 1.22 1.864791841e+02 nan nan 1.24 1.690155743e+02 nan nan 1.26 1.531125499e+02 nan nan 1.28 1.386332739e+02 2.320553851e+02 2.719190786e+02 1.30 1.254529431e+02 2.121754846e+02 2.492332672e+02 1.32 1.134566590e+02 1.939342274e+02 2.284038825e+02 1.34 1.025383554e+02 1.771825000e+02 2.092762553e+02 1.36 9.260028904e+01 1.617894591e+02 1.917085287e+02 1.38 8.355267427e+01 1.476409984e+02 1.755702540e+02 1.40 7.531330251e+01 1.346370525e+02 1.607418234e+02 1.42 6.780713207e+01 1.226883646e+02 1.471137361e+02 1.44 6.096599334e+01 1.117139361e+02 1.345853033e+02 1.46 5.472834376e+01 1.016397700e+02 1.230633714e+02 1.48 4.903928584e+01 9.239827934e+01 1.124617269e+02 1.50 4.385052082e+01 8.392730741e+01 1.027014818e+02 1.52 3.911971048e+01 7.616868718e+01 9.371160259e+01 1.54 3.480946561e+01 6.906700339e+01 8.542881484e+01 1.56 3.088631777e+01 6.256919879e+01 7.779702318e+01 1.58 2.731979087e+01 5.662496328e+01 7.076641354e+01 1.60 2.408196854e+01 5.118725180e+01 6.429239064e+01 1.62 2.114651424e+01 4.621244993e+01 5.833446968e+01 1.64 1.848748022e+01 4.166021039e+01 5.285527026e+01 1.66 1.607996808e+01 3.749321312e+01 4.781989825e+01 1.68 1.390091023e+01 3.367701950e+01 4.319569581e+01 1.70 1.192883798e+01 3.018012349e+01 3.895203183e+01 1.72 1.014376870e+01 2.697400379e+01 3.506004050e+01 1.74 8.527105653e+00 2.403349273e+01 3.149231931e+01 1.76 7.061675626e+00 2.133652517e+01 2.822283185e+01 1.78 5.731948983e+00 1.886302734e+01 2.522700699e+01 1.80 4.524278115e+00 1.659493893e+01 2.248240915e+01 1.82 3.426917491e+00 1.451629529e+01 1.996840374e+01 1.84 2.429849583e+00 1.261252580e+01 1.766546711e+01 1.86 1.524412596e+00 1.087013656e+01 1.555545613e+01 1.88 7.029387113e-01 9.276614872e+00 1.362165435e+01 1.90 -4.151655130e-02 7.820418491e+00 1.184848138e+01 1.92 -7.153179248e-01 6.490906401e+00 1.022155672e+01 1.94 -1.324258402e+00 5.278193359e+00 8.727892067e+00 1.96 -1.873578962e+00 4.172950567e+00 7.356005766e+00 1.98 -2.368016577e+00 3.166290791e+00 6.095926682e+00 2.00 -2.811896347e+00 2.249749907e+00 4.939042379e+00 2.02 -3.209229835e+00 1.415340961e+00 3.877841385e+00 2.04 -3.563794518e+00 6.556449647e-01 2.905644192e+00 2.06 -3.879156728e+00 -3.610775543e-02 2.016355041e+00 2.08 -4.158689746e+00 -6.660041766e-01 1.204294162e+00 2.10 -4.405558079e+00 -1.239459632e+00 4.640617753e-01 2.12 -4.622694974e+00 -1.761265566e+00 -2.095116435e-01 2.14 -4.812783753e+00 -2.235659681e+00 -8.213552694e-01 2.16 -4.978252016e+00 -2.666391385e+00 -1.376115806e+00 2.18 -5.121295071e+00 -3.056802542e+00 -1.878121883e+00 2.20 -5.243954107e+00 -3.409907092e+00 -2.331409526e+00 2.22 -5.347997979e+00 -3.728479054e+00 -2.739728388e+00 2.24 -5.434915447e+00 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-5.149585058e+00 -5.741810140e+00 -5.634593432e+00 2.62 -5.066383456e+00 -5.721080377e+00 -5.655351860e+00 2.64 -4.978954977e+00 -5.693208564e+00 -5.669338728e+00 2.66 -4.887938686e+00 -5.658731509e+00 -5.676850903e+00 2.68 -4.794024122e+00 -5.618158639e+00 -5.678168393e+00 2.70 -4.697832783e+00 -5.571968534e+00 -5.673537035e+00 2.72 -4.599473083e+00 -5.520610656e+00 -5.663160793e+00 2.74 -4.498986082e+00 -5.464508893e+00 -5.647200149e+00 2.76 -4.396550037e+00 -5.404066738e+00 -5.625775936e+00 2.78 -4.292434452e+00 -5.339670508e+00 -5.598977109e+00 2.80 -4.186967765e+00 -5.271697726e+00 -5.566873997e+00 2.82 -4.080493190e+00 -5.200507145e+00 -5.529526725e+00 2.84 -3.973357876e+00 -5.126440626e+00 -5.486998347e+00 2.86 -3.865903057e+00 -5.049836013e+00 -5.439363941e+00 2.88 -3.758466298e+00 -4.971025361e+00 -5.386724143e+00 2.90 -3.651387816e+00 -4.890330589e+00 -5.329183423e+00 2.92 -3.545011385e+00 -4.808054092e+00 -5.266873426e+00 2.94 -3.439697038e+00 -4.724392943e+00 -5.199961606e+00 2.96 -3.335788203e+00 -4.639421829e+00 -5.128648888e+00 2.98 -3.233612946e+00 -4.553015683e+00 -5.053184583e+00 3.00 -3.133461536e+00 -4.465019148e+00 -4.973835790e+00 3.02 -3.035570331e+00 -4.375330643e+00 -4.890899925e+00 3.04 -2.940111068e+00 -4.283887192e+00 -4.804623351e+00 3.06 -2.847187648e+00 -4.190664376e+00 -4.714974387e+00 3.08 -2.756840703e+00 -4.095659144e+00 -4.621906060e+00 3.10 -2.669058531e+00 -3.998900452e+00 -4.525444159e+00 3.12 -2.583791865e+00 -3.900449256e+00 -4.425685182e+00 3.14 -2.500969528e+00 -3.800414722e+00 -4.322798340e+00 3.16 -2.420512308e+00 -3.698948600e+00 -4.217029304e+00 3.18 -2.342343275e+00 -3.596263418e+00 -4.108703239e+00 3.20 -2.266393989e+00 -3.492635984e+00 -3.998223618e+00 3.22 -2.192607051e+00 -3.388410403e+00 -3.886075252e+00 3.24 -2.120936131e+00 -3.283996742e+00 -3.772806037e+00 3.26 -2.051344561e+00 -3.179864312e+00 -3.659021943e+00 3.28 -1.983803208e+00 -3.076528735e+00 -3.545367943e+00 3.30 -1.918287922e+00 -2.974532453e+00 -3.432506388e+00 3.32 -1.854776666e+00 -2.874419432e+00 -3.321091638e+00 3.34 -1.793246525e+00 -2.776706322e+00 -3.211742686e+00 3.36 -1.733671006e+00 -2.681853674e+00 -3.105016449e+00 3.38 -1.676018153e+00 -2.590241450e+00 -3.001384741e+00 3.40 -1.620249897e+00 -2.502151023e+00 -2.901217594e+00 3.42 -1.566318202e+00 -2.417763959e+00 -2.804774623e+00 3.44 -1.514186670e+00 -2.337155652e+00 -2.712204875e+00 3.46 -1.463802074e+00 -2.260312159e+00 -2.623554370e+00 3.48 -1.415119126e+00 -2.187143806e+00 -2.538779729e+00 3.50 -1.368096309e+00 -2.117502677e+00 -2.457761864e+00 3.52 -1.322696392e+00 -2.051199941e+00 -2.380342130e+00 3.54 -1.278885661e+00 -1.988021458e+00 -2.306315725e+00 3.56 -1.236632301e+00 -1.927740853e+00 -2.235468573e+00 3.58 -1.195904649e+00 -1.870129773e+00 -2.167588054e+00 3.60 -1.156669890e+00 -1.814965486e+00 -2.102475248e+00 3.62 -1.118893462e+00 -1.762036154e+00 -2.039953053e+00 3.64 -1.082538962e+00 -1.711144250e+00 -1.979869850e+00 3.66 -1.047568152e+00 -1.662108573e+00 -1.922098828e+00 3.68 -1.013940684e+00 -1.614765318e+00 -1.866533713e+00 3.70 -9.816134798e-01 -1.568968561e+00 -1.813082200e+00 3.72 -9.505399780e-01 -1.524590444e+00 -1.761658760e+00 3.74 -9.206696560e-01 -1.481521249e+00 -1.712178421e+00 3.76 -8.919481169e-01 -1.439669429e+00 -1.664552669e+00 3.78 -8.643175612e-01 -1.398961552e+00 -1.618687882e+00 3.80 -8.377190660e-01 -1.359341983e+00 -1.574485995e+00 3.82 -8.120937081e-01 -1.320772067e+00 -1.531846685e+00 3.84 -7.873839413e-01 -1.283228540e+00 -1.490670207e+00 3.86 -7.635350187e-01 -1.246700979e+00 -1.450860158e+00 3.88 -7.404959809e-01 -1.211188293e+00 -1.412325701e+00 3.90 -7.182202000e-01 -1.176694482e+00 -1.374983047e+00 3.92 -6.966639659e-01 -1.143222386e+00 -1.338753127e+00 3.94 -6.757929802e-01 -1.110777097e+00 -1.303574641e+00 3.96 -6.555715671e-01 -1.079350998e+00 -1.269383288e+00 3.98 -6.359696713e-01 -1.048930392e+00 -1.236125611e+00 4.00 -6.169604266e-01 -1.019492966e+00 -1.203754368e+00 4.02 -5.985197124e-01 -9.910087223e-01 -1.172227721e+00 4.04 -5.806257414e-01 -9.634416748e-01 -1.141508433e+00 4.06 -5.632586931e-01 -9.367517401e-01 -1.111563129e+00 4.08 -5.464003968e-01 -9.108977769e-01 -1.082361632e+00 4.10 -5.300340625e-01 -8.858337814e-01 -1.053876387e+00 4.12 -5.141440583e-01 -8.615305020e-01 -1.026081980e+00 4.14 -4.987157255e-01 -8.379443883e-01 -9.989547374e-01 4.16 -4.837352295e-01 -8.150407158e-01 -9.724724134e-01 4.18 -4.691894370e-01 -7.927877953e-01 -9.466139552e-01 4.20 -4.550658189e-01 -7.711569420e-01 -9.213593467e-01 4.22 -4.413523705e-01 -7.501222925e-01 -8.966895275e-01 4.24 -4.280375483e-01 -7.296605382e-01 -8.725863888e-01 4.26 -4.151102190e-01 -7.097506246e-01 -8.490328440e-01 4.28 -4.025596182e-01 -6.903734492e-01 -8.260129729e-01 4.30 -3.903753177e-01 -6.715115786e-01 -8.035122312e-01 4.32 -3.785471983e-01 -6.531489924e-01 -7.815177131e-01 4.34 -3.670654283e-01 -6.352708612e-01 -7.600184405e-01 4.36 -3.559178031e-01 -6.178633562e-01 -7.390056447e-01 4.38 -3.451007850e-01 -6.009134894e-01 -7.184729911e-01 4.40 -3.346020888e-01 -5.844089812e-01 -6.984166913e-01 4.42 -3.244128983e-01 -5.683381516e-01 -6.788354452e-01 4.44 -3.145246161e-01 -5.526898309e-01 -6.597301687e-01 4.46 -3.049288573e-01 -5.374532880e-01 -6.411034879e-01 4.48 -2.956174421e-01 -5.226181714e-01 -6.229590176e-01 4.50 -2.865823905e-01 -5.081744623e-01 -6.053004873e-01 4.52 -2.778136799e-01 -4.941124360e-01 -5.881247709e-01 4.54 -2.693085882e-01 -4.804226313e-01 -5.714462658e-01 4.56 -2.610569886e-01 -4.670958252e-01 -5.552565363e-01 4.58 -2.530516595e-01 -4.541230119e-01 -5.395514853e-01 4.60 -2.452855505e-01 -4.414953863e-01 -5.243243525e-01 4.62 -2.377517772e-01 -4.292043291e-01 -5.095657178e-01 4.64 -2.304436170e-01 -4.172413951e-01 -4.952636786e-01 4.66 -2.233545040e-01 -4.055983022e-01 -4.814043893e-01 4.68 -2.164780239e-01 -3.942669223e-01 -4.679726586e-01 4.70 -2.098079086e-01 -3.832392725e-01 -4.549525304e-01 4.72 -2.033380303e-01 -3.725075068e-01 -4.423277978e-01 4.74 -1.970623961e-01 -3.620639088e-01 -4.300824205e-01 4.76 -1.909751410e-01 -3.519008838e-01 -4.182008358e-01 4.78 -1.850705215e-01 -3.420109511e-01 -4.066681703e-01 4.80 -1.793429085e-01 -3.323835598e-01 -3.954703640e-01 4.82 -1.737867798e-01 -3.230183288e-01 -3.845942271e-01 4.84 -1.683967118e-01 -3.139042601e-01 -3.740274446e-01 4.86 -1.631673714e-01 -3.050342669e-01 -3.637585461e-01 4.88 -1.580935064e-01 -2.964013326e-01 -3.537768540e-01 4.90 -1.531699364e-01 -2.879985023e-01 -3.440724194e-01 4.92 -1.483915419e-01 -2.798188750e-01 -3.346359531e-01 4.94 -1.437532542e-01 -2.718555943e-01 -3.254587574e-01 4.96 -1.392500431e-01 -2.641018412e-01 -3.165326613e-01 4.98 -1.348769054e-01 -2.565508259e-01 -3.078499606e-01 5.00 -1.306288517e-01 -2.491957818e-01 -2.994033643e-01 5.02 -1.265008936e-01 -2.420299605e-01 -2.911859470e-01 5.04 -1.224880293e-01 -2.350466294e-01 -2.831911081e-01 5.06 -1.185852306e-01 -2.282390727e-01 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-1.289930128e-01 -1.663432806e-01 5.44 -5.819743610e-02 -1.245434384e-01 -1.617128563e-01 5.46 -5.536828961e-02 -1.202086166e-01 -1.572057226e-01 5.48 -5.254717863e-02 -1.159930965e-01 -1.528181681e-01 5.50 -4.973496680e-02 -1.119014877e-01 -1.485465218e-01 5.52 -4.693419080e-02 -1.079381165e-01 -1.443871468e-01 5.54 -4.414918655e-02 -1.041066916e-01 -1.403348115e-01 5.56 -4.138614752e-02 -1.004100049e-01 -1.363894112e-01 5.58 -3.865309165e-02 -9.684969701e-02 -1.325454668e-01 5.60 -3.595971940e-02 -9.342592037e-02 -1.287994103e-01 5.62 -3.331715420e-02 -9.013754805e-02 -1.251476698e-01 5.64 -3.073756745e-02 -8.698236729e-02 -1.215866609e-01 5.66 -2.823370327e-02 -8.395684971e-02 -1.181127787e-01 5.68 -2.581833161e-02 -8.105631639e-02 -1.147223904e-01 5.70 -2.350340580e-02 -7.827514066e-02 -1.114118265e-01 5.72 -2.129961703e-02 -7.560696615e-02 -1.081773739e-01 5.74 -1.921674722e-02 -7.304492195e-02 -1.050152690e-01 5.76 -1.726251810e-02 -7.058182084e-02 -1.019216910e-01 5.78 -1.544229895e-02 -6.821033185e-02 -9.889275811e-02 5.80 -1.375899210e-02 -6.592312281e-02 -9.592452404e-02 5.82 -1.221306598e-02 -6.371297221e-02 -9.301297776e-02 5.84 -1.080271791e-02 -6.157285261e-02 -9.015404606e-02 5.86 -9.524138209e-03 -5.949598961e-02 -8.734360016e-02 5.88 -8.371842345e-03 -5.747590128e-02 -8.457746709e-02 5.90 -7.339036920e-03 -5.550642318e-02 -8.185144716e-02 5.92 -6.417989281e-03 -5.358172423e-02 -7.916133848e-02 5.94 -5.600376374e-03 -5.169631794e-02 -7.650296998e-02 5.96 -4.877595771e-03 -4.984507321e-02 -7.387224396e-02 5.98 -4.241028783e-03 -4.802322798e-02 -7.126518961e-02 6.00 -3.682251741e-03 -4.622640854e-02 -6.867802830e-02