# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Yamakov-V-Mishin-Y--Ni-Al-Co # implementation = 2015--Purja-Pun-G-P--Ni-Al-Co--LAMMPS--ipr2 # composition = Al3Ni # 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 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 3.463211620e+04 nan nan 1.02 3.053829898e+04 nan nan 1.04 2.682722270e+04 nan nan 1.06 2.347242323e+04 nan nan 1.08 2.044862392e+04 nan nan 1.10 1.773223484e+04 3.222014564e+04 nan 1.12 1.530126633e+04 2.856553032e+04 3.421717389e+04 1.14 1.313496738e+04 2.524542954e+04 3.058151022e+04 1.16 1.121329444e+04 2.223773357e+04 2.724782200e+04 1.18 9.516797562e+03 1.952124740e+04 2.419835347e+04 1.20 8.026894712e+03 1.707553103e+04 2.141639252e+04 1.22 6.726088137e+03 1.488107091e+04 1.888582779e+04 1.24 5.597695713e+03 1.291910086e+04 1.659104452e+04 1.26 4.625609737e+03 1.117144359e+04 1.451683467e+04 1.28 3.794384437e+03 9.620739180e+03 1.264847671e+04 1.30 3.085564115e+03 8.250522038e+03 1.097167959e+04 1.32 2.484438359e+03 7.044976732e+03 9.472570851e+03 1.34 1.979482074e+03 5.988916867e+03 8.137807832e+03 1.36 1.559710279e+03 5.068044327e+03 6.954678017e+03 1.38 1.214714410e+03 4.269097303e+03 5.911039986e+03 1.40 9.346829779e+02 3.579136672e+03 4.995389903e+03 1.42 7.104500825e+02 2.983292198e+03 4.196739868e+03 1.44 5.335503636e+02 2.471052296e+03 3.502857362e+03 1.46 3.962204985e+02 2.033251996e+03 2.901518723e+03 1.48 2.914000369e+02 1.661339868e+03 2.384198789e+03 1.50 2.127559508e+02 1.347333939e+03 1.942652514e+03 1.52 1.546538883e+02 1.083897467e+03 1.568923471e+03 1.54 1.122271249e+02 8.644228556e+02 1.255452250e+03 1.56 8.141235808e+01 6.830596442e+02 9.951175297e+02 1.58 5.895850508e+01 5.346831258e+02 7.812165052e+02 1.60 4.243150635e+01 4.146930734e+02 6.074668750e+02 1.62 3.020714269e+01 3.188609253e+02 4.680406775e+02 1.64 2.132338902e+01 2.433320162e+02 3.575957191e+02 1.66 1.505107769e+01 1.845790578e+02 2.712817217e+02 1.68 1.075323690e+01 1.394085599e+02 2.047271259e+02 1.70 7.885591114e+00 1.050291626e+02 1.540380775e+02 1.72 5.998438488e+00 7.905426784e+01 1.157849888e+02 1.74 4.734637654e+00 5.949337174e+01 8.704544948e+01 1.76 3.825527445e+00 4.473558181e+01 6.542069179e+01 1.78 3.088608048e+00 3.351770032e+01 4.903069226e+01 1.80 2.428281493e+00 2.491807747e+01 3.650969591e+01 1.82 1.819209730e+00 1.835096096e+01 2.698826525e+01 1.84 1.254555496e+00 1.342851754e+01 1.988716210e+01 1.86 7.304416640e-01 9.816428786e+00 1.470952162e+01 1.88 2.451467847e-01 7.219173411e+00 1.102024393e+01 1.90 -2.017967375e-01 5.379819845e+00 8.442049132e+00 1.92 -6.100526599e-01 4.080436240e+00 6.654347826e+00 1.94 -9.785870958e-01 3.143087067e+00 5.395983039e+00 1.96 -1.307433919e+00 2.430075762e+00 4.465755932e+00 1.98 -1.599460287e+00 1.843278773e+00 3.721064161e+00 2.00 -1.861062502e+00 1.322442497e+00 3.075561921e+00 2.02 -2.099661958e+00 8.434080599e-01 2.493757827e+00 2.04 -2.320671414e+00 4.015917215e-01 1.963440853e+00 2.06 -2.525470815e+00 -4.769982154e-03 1.472469419e+00 2.08 -2.712931420e+00 -3.769579504e-01 1.012645055e+00 2.10 -2.881565774e+00 -7.167368422e-01 5.809414216e-01 2.12 -3.031321792e+00 -1.027389165e+00 1.763987832e-01 2.14 -3.163288589e+00 -1.313319776e+00 -2.023814456e-01 2.16 -3.278624725e+00 -1.578851856e+00 -5.571565286e-01 2.18 -3.378791549e+00 -1.827199443e+00 -8.890594326e-01 2.20 -3.465467350e+00 -2.059717331e+00 -1.198317700e+00 2.22 -3.540469110e+00 -2.276486054e+00 -1.484497857e+00 2.24 -3.605505855e+00 -2.477210563e+00 -1.747190710e+00 2.26 -3.661721852e+00 -2.661855950e+00 -1.986827626e+00 2.28 -3.709427749e+00 -2.830608227e+00 -2.204912956e+00 2.30 -3.748558074e+00 -2.983281443e+00 -2.403475655e+00 2.32 -3.779047711e+00 -3.119797594e+00 -2.584225439e+00 2.34 -3.801597688e+00 -3.240696111e+00 -2.748187235e+00 2.36 -3.817721173e+00 -3.346849116e+00 -2.895645094e+00 2.38 -3.829033007e+00 -3.439302712e+00 -3.027108795e+00 2.40 -3.836210687e+00 -3.519132148e+00 -3.143901276e+00 2.42 -3.838809940e+00 -3.587534619e+00 -3.248171790e+00 2.44 -3.836100978e+00 -3.645823625e+00 -3.342415773e+00 2.46 -3.827567939e+00 -3.695069885e+00 -3.428397316e+00 2.48 -3.813007574e+00 -3.736159446e+00 -3.506943128e+00 2.50 -3.792535295e+00 -3.769631095e+00 -3.578299915e+00 2.52 -3.766399920e+00 -3.795870051e+00 -3.642397336e+00 2.54 -3.735028711e+00 -3.815240708e+00 -3.699069328e+00 2.56 -3.698991792e+00 -3.828087181e+00 -3.748393840e+00 2.58 -3.658952846e+00 -3.834770572e+00 -3.790478124e+00 2.60 -3.615618144e+00 -3.835714126e+00 -3.825378774e+00 2.62 -3.569658249e+00 -3.831366783e+00 -3.853103038e+00 2.64 -3.521563953e+00 -3.822102701e+00 -3.873540327e+00 2.66 -3.471696038e+00 -3.808322647e+00 -3.886627561e+00 2.68 -3.420445167e+00 -3.790603118e+00 -3.892596429e+00 2.70 -3.368262383e+00 -3.769552392e+00 -3.892036235e+00 2.72 -3.315658330e+00 -3.745659862e+00 -3.885838732e+00 2.74 -3.263138805e+00 -3.719136426e+00 -3.874986186e+00 2.76 -3.211154138e+00 -3.689951978e+00 -3.860301584e+00 2.78 -3.160055983e+00 -3.658229765e+00 -3.842437800e+00 2.80 -3.110054002e+00 -3.624529822e+00 -3.821903883e+00 2.82 -3.061158903e+00 -3.589833351e+00 -3.799070281e+00 2.84 -3.013271837e+00 -3.555155005e+00 -3.774146322e+00 2.86 -2.966245000e+00 -3.521135425e+00 -3.747336335e+00 2.88 -2.919877008e+00 -3.487819655e+00 -3.718818146e+00 2.90 -2.873925290e+00 -3.454837794e+00 -3.688697285e+00 2.92 -2.828159854e+00 -3.421692734e+00 -3.656996070e+00 2.94 -2.782459173e+00 -3.387956071e+00 -3.623673977e+00 2.96 -2.736919277e+00 -3.353377754e+00 -3.588663982e+00 2.98 -2.691892844e+00 -3.317905746e+00 -3.551906374e+00 3.00 -2.647923191e+00 -3.281581714e+00 -3.513373740e+00 3.02 -2.605578924e+00 -3.244426270e+00 -3.473070912e+00 3.04 -2.565239717e+00 -3.206394773e+00 -3.430987467e+00 3.06 -2.526928741e+00 -3.167394083e+00 -3.387237855e+00 3.08 -2.490415684e+00 -3.127324632e+00 -3.342198669e+00 3.10 -2.455268417e+00 -3.086136868e+00 -3.296547324e+00 3.12 -2.420698387e+00 -3.043883365e+00 -3.251144618e+00 3.14 -2.385934135e+00 -3.000744469e+00 -3.206769878e+00 3.16 -2.350414396e+00 -2.957002517e+00 -3.163845995e+00 3.18 -2.313794025e+00 -2.913001656e+00 -3.122378484e+00 3.20 -2.275912478e+00 -2.869088932e+00 -3.082058601e+00 3.22 -2.236755297e+00 -2.825515401e+00 -3.042434592e+00 3.24 -2.196409740e+00 -2.782401102e+00 -3.003036932e+00 3.26 -2.155011005e+00 -2.739811787e+00 -2.963499378e+00 3.28 -2.112703386e+00 -2.697794563e+00 -2.923601654e+00 3.30 -2.069656496e+00 -2.656389226e+00 -2.883253847e+00 3.32 -2.026034094e+00 -2.615648915e+00 -2.842410680e+00 3.34 -1.981965678e+00 -2.575606176e+00 -2.801044814e+00 3.36 -1.937552530e+00 -2.536258282e+00 -2.759165661e+00 3.38 -1.892884199e+00 -2.497527866e+00 -2.716811359e+00 3.40 -1.848068456e+00 -2.459171610e+00 -2.674050415e+00 3.42 -1.803218466e+00 -2.420943293e+00 -2.630980362e+00 3.44 -1.758447512e+00 -2.382624627e+00 -2.587719862e+00 3.46 -1.713865945e+00 -2.343949091e+00 -2.544392520e+00 3.48 -1.669581212e+00 -2.304683117e+00 -2.501121226e+00 3.50 -1.625704554e+00 -2.264679239e+00 -2.457977539e+00 3.52 -1.582363989e+00 -2.223855652e+00 -2.414826459e+00 3.54 -1.539659837e+00 -2.182150190e+00 -2.371518603e+00 3.56 -1.497673690e+00 -2.139538538e+00 -2.327941305e+00 3.58 -1.456473988e+00 -2.096044958e+00 -2.284015270e+00 3.60 -1.416116162e+00 -2.051746639e+00 -2.239693509e+00 3.62 -1.376643003e+00 -2.006778301e+00 -2.194971626e+00 3.64 -1.338085625e+00 -1.961318577e+00 -2.149882023e+00 3.66 -1.300465250e+00 -1.915572937e+00 -2.104505141e+00 3.68 -1.263794007e+00 -1.869756775e+00 -2.058965458e+00 3.70 -1.228075320e+00 -1.824079492e+00 -2.013403521e+00 3.72 -1.193300759e+00 -1.778731630e+00 -1.967943859e+00 3.74 -1.159439827e+00 -1.733852291e+00 -1.922664735e+00 3.76 -1.126450938e+00 -1.689547284e+00 -1.877639628e+00 3.78 -1.094285396e+00 -1.645902132e+00 -1.832947743e+00 3.80 -1.062892842e+00 -1.602987039e+00 -1.788670768e+00 3.82 -1.032225940e+00 -1.560860830e+00 -1.744889954e+00 3.84 -1.002249836e+00 -1.519572994e+00 -1.701683187e+00 3.86 -9.729582084e-01 -1.479163103e+00 -1.659120528e+00 3.88 -9.443486255e-01 -1.439669517e+00 -1.617263710e+00 3.90 -9.164155295e-01 -1.401129140e+00 -1.576165560e+00 3.92 -8.891505358e-01 -1.363568398e+00 -1.535868667e+00 3.94 -8.625427332e-01 -1.327002411e+00 -1.496404619e+00 3.96 -8.365789707e-01 -1.291435000e+00 -1.457793718e+00 3.98 -8.112441323e-01 -1.256860154e+00 -1.420045221e+00 4.00 -7.865213965e-01 -1.223263327e+00 -1.383158058e+00 4.02 -7.623942603e-01 -1.190626960e+00 -1.347129149e+00 4.04 -7.388521107e-01 -1.158945162e+00 -1.311976394e+00 4.06 -7.158846636e-01 -1.128209944e+00 -1.277719310e+00 4.08 -6.934787371e-01 -1.098410923e+00 -1.244374513e+00 4.10 -6.716228503e-01 -1.069535800e+00 -1.211957564e+00 4.12 -6.503232736e-01 -1.041560860e+00 -1.180483389e+00 4.14 -6.295929150e-01 -1.014455844e+00 -1.149965197e+00 4.16 -6.094448792e-01 -9.881850656e-01 -1.120411630e+00 4.18 -5.898924943e-01 -9.627077713e-01 -1.091822342e+00 4.20 -5.709493408e-01 -9.379784592e-01 -1.064182865e+00 4.22 -5.526287570e-01 -9.139471741e-01 -1.037460145e+00 4.24 -5.349349165e-01 -8.905610352e-01 -1.011602028e+00 4.26 -5.178617787e-01 -8.677678499e-01 -9.865427568e-01 4.28 -5.013887464e-01 -8.455203928e-01 -9.622118184e-01 4.30 -4.854938363e-01 -8.237978537e-01 -9.385697840e-01 4.32 -4.701563615e-01 -8.025845493e-01 -9.155828384e-01 4.34 -4.553549509e-01 -7.818630064e-01 -8.932166907e-01 4.36 -4.410674524e-01 -7.616214557e-01 -8.714394396e-01 4.38 -4.272708008e-01 -7.418539117e-01 -8.502230871e-01 4.40 -4.139408512e-01 -7.225520766e-01 -8.295439196e-01 4.42 -4.010521686e-01 -7.037045111e-01 -8.093820554e-01 4.44 -3.885777604e-01 -6.852962109e-01 -7.897204571e-01 4.46 -3.764887460e-01 -6.673083506e-01 -7.705439898e-01 4.48 -3.647540663e-01 -6.497183933e-01 -7.518413757e-01 4.50 -3.533446362e-01 -6.325008111e-01 -7.336030753e-01 4.52 -3.422344828e-01 -6.156275587e-01 -7.158192583e-01 4.54 -3.313944885e-01 -5.990645478e-01 -6.984793909e-01 4.56 -3.207915008e-01 -5.827792444e-01 -6.815713172e-01 4.58 -3.103880529e-01 -5.667492010e-01 -6.650824162e-01 4.60 -3.001424741e-01 -5.509669916e-01 -6.489999332e-01 4.62 -2.900096807e-01 -5.354432078e-01 -6.333110379e-01 4.64 -2.799430145e-01 -5.202059538e-01 -6.180028940e-01 4.66 -2.698974030e-01 -5.052958486e-01 -6.030627048e-01 4.68 -2.598343003e-01 -4.907570804e-01 -5.884777730e-01 4.70 -2.497292199e-01 -4.766282367e-01 -5.742376163e-01 4.72 -2.395821489e-01 -4.629384044e-01 -5.603415324e-01 4.74 -2.294238854e-01 -4.496930407e-01 -5.467843782e-01 4.76 -2.193206334e-01 -4.368742902e-01 -5.335562600e-01 4.78 -2.093736654e-01 -4.244484423e-01 -5.206468348e-01 4.80 -1.997108576e-01 -4.123725231e-01 -5.080453732e-01 4.82 -1.904700152e-01 -4.006007571e-01 -4.957407605e-01 4.84 -1.817768678e-01 -3.890896590e-01 -4.837214851e-01 4.86 -1.737233437e-01 -3.778014427e-01 -4.719756175e-01 4.88 -1.663521939e-01 -3.667059970e-01 -4.604907661e-01 4.90 -1.596520420e-01 -3.557819497e-01 -4.492540099e-01 4.92 -1.535629965e-01 -3.450172903e-01 -4.382518063e-01 4.94 -1.479897629e-01 -3.344081229e-01 -4.274698623e-01 4.96 -1.428178795e-01 -3.239551411e-01 -4.168929657e-01 4.98 -1.379287856e-01 -3.136631427e-01 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