# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Ta-Cu # implementation = 2004--Zhou-X-W--Ta-Cu--LAMMPS--ipr2 # composition = CuTa3 # 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 6.261057668e+02 nan nan 1.02 5.746087404e+02 nan nan 1.04 5.275872618e+02 nan nan 1.06 4.845980240e+02 nan nan 1.08 4.452517585e+02 nan nan 1.10 4.092090981e+02 6.028230381e+02 6.810303095e+02 1.12 3.761701788e+02 5.572278318e+02 6.304321053e+02 1.14 3.458634497e+02 5.152434621e+02 5.838057501e+02 1.16 3.180419563e+02 4.765377532e+02 5.408054952e+02 1.18 2.924860283e+02 4.408237484e+02 5.011187823e+02 1.20 2.690039749e+02 4.078534940e+02 4.644653686e+02 1.22 2.474263674e+02 3.774073552e+02 4.305965539e+02 1.24 2.275973799e+02 3.492854497e+02 3.992907336e+02 1.26 2.093689531e+02 3.233034644e+02 3.703463092e+02 1.28 1.926001644e+02 2.992913275e+02 3.435751954e+02 1.30 1.771599434e+02 2.770928083e+02 3.188000378e+02 1.32 1.629296524e+02 2.565649493e+02 2.958557590e+02 1.34 1.498034685e+02 2.375767047e+02 2.745924167e+02 1.36 1.376869484e+02 2.200070756e+02 2.548757966e+02 1.38 1.264951619e+02 2.037438755e+02 2.365850822e+02 1.40 1.161512016e+02 1.886835600e+02 2.196093165e+02 1.42 1.065852740e+02 1.747311308e+02 2.038445973e+02 1.44 9.773438916e+01 1.617990671e+02 1.891931149e+02 1.46 8.954232362e+01 1.498054521e+02 1.755640292e+02 1.48 8.195925676e+01 1.386723940e+02 1.628751536e+02 1.50 7.494078738e+01 1.283257242e+02 1.510539980e+02 1.52 6.844659784e+01 1.186960869e+02 1.400372875e+02 1.54 6.243925879e+01 1.097206661e+02 1.297691837e+02 1.56 5.688346275e+01 1.013445037e+02 1.201992212e+02 1.58 5.174567649e+01 9.352079565e+01 1.112808282e+02 1.60 4.699403724e+01 8.621018272e+01 1.029706095e+02 1.62 4.259832350e+01 7.937942855e+01 9.522800991e+01 1.64 3.852993976e+01 7.299992143e+01 8.801492357e+01 1.66 3.476198850e+01 6.704631951e+01 8.129510741e+01 1.68 3.126952938e+01 6.149550393e+01 7.503359151e+01 1.70 2.802998811e+01 5.632583563e+01 6.919641261e+01 1.72 2.502352534e+01 5.151661434e+01 6.375085804e+01 1.74 2.223314929e+01 4.704765342e+01 5.866612888e+01 1.76 1.964447492e+01 4.289896649e+01 5.391409979e+01 1.78 1.724518542e+01 3.905061751e+01 4.946983428e+01 1.80 1.502435453e+01 3.548276834e+01 4.531168293e+01 1.82 1.297180193e+01 3.217588569e+01 4.142101091e+01 1.84 1.107761131e+01 2.911101096e+01 3.778171108e+01 1.86 9.331863839e+00 2.626999169e+01 3.437965494e+01 1.88 7.730667291e+00 2.363561962e+01 3.120215769e+01 1.90 6.272096922e+00 2.119167862e+01 2.823748848e+01 1.92 4.945710419e+00 1.892294113e+01 2.547445032e+01 1.94 3.741369734e+00 1.681515472e+01 2.290206722e+01 1.96 2.649363089e+00 1.485504830e+01 2.050940971e+01 1.98 1.660486592e+00 1.303036584e+01 1.828556714e+01 2.00 7.660079715e-01 1.132992353e+01 1.621973821e+01 2.02 -4.240875742e-02 9.743673910e+00 1.430138676e+01 2.04 -7.727712633e-01 8.266511576e+00 1.252039833e+01 2.06 -1.432776799e+00 6.898084029e+00 1.086718551e+01 2.08 -2.029751472e+00 5.631786064e+00 9.332717508e+00 2.10 -2.570523262e+00 4.460614767e+00 7.910864062e+00 2.12 -3.061272778e+00 3.378399304e+00 6.601695483e+00 2.14 -3.507415685e+00 2.379675761e+00 5.397611484e+00 2.16 -3.913551860e+00 1.459502920e+00 4.290503118e+00 2.18 -4.283491249e+00 6.133256066e-01 3.272403207e+00 2.20 -4.620342862e+00 -1.631287778e-01 2.335501210e+00 2.22 -4.926640388e+00 -8.739315564e-01 1.472287233e+00 2.24 -5.204476931e+00 -1.523021900e+00 6.757174014e-01 2.26 -5.455628077e+00 -2.114269161e+00 -6.056969695e-02 2.28 -5.681652568e+00 -2.651527375e+00 -7.420791240e-01 2.30 -5.883968726e+00 -3.138674287e+00 -1.373382244e+00 2.32 -6.063908307e+00 -3.579621001e+00 -1.958153492e+00 2.34 -6.222752587e+00 -3.978282811e+00 -2.499301822e+00 2.36 -6.361754236e+00 -4.338508661e+00 -2.999154065e+00 2.38 -6.482148179e+00 -4.663982683e+00 -3.459645243e+00 2.40 -6.585156573e+00 -4.958121465e+00 -3.882482446e+00 2.42 -6.671965279e+00 -5.223992299e+00 -4.269265565e+00 2.44 -6.743496333e+00 -5.464269435e+00 -4.621564314e+00 2.46 -6.801065738e+00 -5.681232585e+00 -4.940956068e+00 2.48 -6.846056521e+00 -5.876800532e+00 -5.229040628e+00 2.50 -6.879750965e+00 -6.052587266e+00 -5.487439698e+00 2.52 -6.903316983e+00 -6.209964826e+00 -5.717790827e+00 2.54 -6.917796830e+00 -6.350124425e+00 -5.921740010e+00 2.56 -6.924100608e+00 -6.474127204e+00 -6.100934257e+00 2.58 -6.923004471e+00 -6.582943668e+00 -6.257014073e+00 2.60 -6.914944893e+00 -6.677480464e+00 -6.391606120e+00 2.62 -6.899796989e+00 -6.758559054e+00 -6.506317207e+00 2.64 -6.877394761e+00 -6.826859223e+00 -6.602730986e+00 2.66 -6.847606043e+00 -6.883273844e+00 -6.682406283e+00 2.68 -6.810329452e+00 -6.928657042e+00 -6.746875187e+00 2.70 -6.765496102e+00 -6.963917959e+00 -6.797636476e+00 2.72 -6.713072935e+00 -6.989898867e+00 -6.835998328e+00 2.74 -6.653064781e+00 -7.007364537e+00 -6.863206401e+00 2.76 -6.585513346e+00 -7.016997583e+00 -6.880843623e+00 2.78 -6.510491566e+00 -7.019396173e+00 -6.890336915e+00 2.80 -6.428110302e+00 -7.015035666e+00 -6.892928460e+00 2.82 -6.338669480e+00 -7.004058972e+00 -6.889673074e+00 2.84 -6.242164484e+00 -6.986495814e+00 -6.881447290e+00 2.86 -6.138505447e+00 -6.962312558e+00 -6.868967937e+00 2.88 -6.027621235e+00 -6.931442567e+00 -6.852784840e+00 2.90 -5.909456745e+00 -6.893880572e+00 -6.832972697e+00 2.92 -5.783978947e+00 -6.849684538e+00 -6.809385736e+00 2.94 -5.651192905e+00 -6.798970792e+00 -6.781954328e+00 2.96 -5.511165817e+00 -6.741905928e+00 -6.750674272e+00 2.98 -5.364064553e+00 -6.678696002e+00 -6.715592625e+00 3.00 -5.210203729e+00 -6.609574106e+00 -6.676795282e+00 3.02 -5.050055168e+00 -6.534787632e+00 -6.634395899e+00 3.04 -4.884267765e+00 -6.454586620e+00 -6.588525844e+00 3.06 -4.713680679e+00 -6.369265390e+00 -6.539324918e+00 3.08 -4.539319742e+00 -6.279227888e+00 -6.486932670e+00 3.10 -4.362373951e+00 -6.184519134e+00 -6.431480183e+00 3.12 -4.184151575e+00 -6.085151009e+00 -6.373082334e+00 3.14 -4.006018709e+00 -5.981151285e+00 -6.311870137e+00 3.16 -3.829326600e+00 -5.872570008e+00 -6.248060180e+00 3.18 -3.655336669e+00 -5.759489522e+00 -6.181555877e+00 3.20 -3.485153107e+00 -5.642036708e+00 -6.112209391e+00 3.22 -3.319672502e+00 -5.520399069e+00 -6.039863237e+00 3.24 -3.159555106e+00 -5.394860905e+00 -5.964350160e+00 3.26 -3.005221705e+00 -5.265793310e+00 -5.885497048e+00 3.28 -2.856872585e+00 -5.133637379e+00 -5.803130467e+00 3.30 -2.714524007e+00 -4.998896911e+00 -5.717083691e+00 3.32 -2.578055076e+00 -4.862123267e+00 -5.627204572e+00 3.34 -2.447257638e+00 -4.723892707e+00 -5.533374787e+00 3.36 -2.321882658e+00 -4.584780249e+00 -5.435511365e+00 3.38 -2.201678131e+00 -4.445328474e+00 -5.333556334e+00 3.40 -2.086415545e+00 -4.306021270e+00 -5.227476522e+00 3.42 -1.975903653e+00 -4.167260732e+00 -5.117261457e+00 3.44 -1.869991829e+00 -4.029351651e+00 -5.002919305e+00 3.46 -1.768561540e+00 -3.892494394e+00 -4.884471709e+00 3.48 -1.671514256e+00 -3.756786175e+00 -4.761948536e+00 3.50 -1.578755389e+00 -3.622229696e+00 -4.635383578e+00 3.52 -1.490179260e+00 -3.488747619e+00 -4.504812166e+00 3.54 -1.405657432e+00 -3.356201090e+00 -4.370271456e+00 3.56 -1.325031952e+00 -3.224410705e+00 -4.231803940e+00 3.58 -1.248114587e+00 -3.093178574e+00 -4.089464447e+00 3.60 -1.174690233e+00 -2.962310483e+00 -3.943330616e+00 3.62 -1.104525343e+00 -2.831637428e+00 -3.793516506e+00 3.64 -1.037378421e+00 -2.701035950e+00 -3.640188667e+00 3.66 -9.730116974e-01 -2.570446693e+00 -3.483583639e+00 3.68 -9.112025020e-01 -2.439890539e+00 -3.324025471e+00 3.70 -8.517532077e-01 -2.309481498e+00 -3.161941183e+00 3.72 -7.944991305e-01 -2.179435374e+00 -2.997874330e+00 3.74 -7.393134770e-01 -2.050073162e+00 -2.832489110e+00 3.76 -6.861097428e-01 -1.921818207e+00 -2.666570693e+00 3.78 -6.348411625e-01 -1.795186412e+00 -2.501014518e+00 3.80 -5.854976787e-01 -1.670769341e+00 -2.336806346e+00 3.82 -5.381008426e-01 -1.549210701e+00 -2.174993086e+00 3.84 -4.926972090e-01 -1.431177554e+00 -2.016645988e+00 3.86 -4.493508365e-01 -1.317328335e+00 -1.862818899e+00 3.88 -4.081354750e-01 -1.208280339e+00 -1.714505098e+00 3.90 -3.691269324e-01 -1.104579568e+00 -1.572596546e+00 3.92 -3.323959812e-01 -1.006675383e+00 -1.437849206e+00 3.94 -2.980020386e-01 -9.149034098e-01 -1.310857297e+00 3.96 -2.659877618e-01 -8.294742808e-01 -1.192038245e+00 3.98 -2.363746770e-01 -7.504732391e-01 -1.081628777e+00 4.00 -2.091599499e-01 -6.778660154e-01 -9.796913556e-01 4.02 -1.843142396e-01 -6.115110379e-01 -8.861292325e-01 4.04 -1.617818736e-01 -5.511758304e-01 -8.007077587e-01 4.06 -1.414815724e-01 -4.965556623e-01 -7.230794401e-01 4.08 -1.233088252e-01 -4.472927056e-01 -6.528103567e-01 4.10 -1.071397140e-01 -4.029943103e-01 -5.894059637e-01 4.12 -9.283558582e-02 -3.632494274e-01 -5.323348070e-01 4.14 -8.024814017e-02 -3.276426156e-01 -4.810492209e-01 4.16 -6.922444514e-02 -2.957654195e-01 -4.350025608e-01 4.18 -5.961157376e-02 -2.672251684e-01 -3.936629110e-01 4.20 -5.126053869e-02 -2.416514244e-01 -3.565234847e-01 4.22 -4.402937332e-02 -2.187004039e-01 -3.231100977e-01 4.24 -3.778529481e-02 -1.980577302e-01 -2.929861770e-01 4.26 -3.240609233e-02 -1.794398635e-01 -2.657557639e-01 4.28 -2.778024750e-02 -1.625945078e-01 -2.410649278e-01 4.30 -2.380783986e-02 -1.473002307e-01 -2.186019292e-01 4.32 -2.040118911e-02 -1.333654710e-01 -1.980963835e-01 4.34 -1.748267594e-02 -1.206270590e-01 -1.793175901e-01 4.36 -1.498414490e-02 -1.089482934e-01 -1.620721254e-01 4.38 -1.284615648e-02 -9.821660547e-02 -1.462007624e-01 4.40 -1.101715326e-02 -8.834085893e-02 -1.315747694e-01 4.42 -9.452607548e-03 -7.924829301e-02 -1.180916717e-01 4.44 -8.114194336e-03 -7.088085356e-02 -1.056706201e-01 4.46 -6.969015910e-03 -6.319308602e-02 -9.424756702e-02 4.48 -5.988892296e-03 -5.614812093e-02 -8.377042932e-02 4.50 -5.149723279e-03 -4.971442121e-02 -7.419464582e-02 4.52 -4.430922318e-03 -4.386325306e-02 -6.547981164e-02 4.54 -3.814919355e-03 -3.856668332e-02 -5.758615761e-02 4.56 -3.286727526e-03 -3.379615398e-02 -5.047294700e-02 4.58 -2.833567868e-03 -2.952166974e-02 -4.409659776e-02 4.60 -2.444545794e-03 -2.571153561e-02 -3.841083255e-02 4.62 -2.110373253e-03 -2.233224760e-02 -3.336685799e-02 4.64 -1.823130824e-03 -1.934921999e-02 -2.891348588e-02 4.66 -1.576064453e-03 -1.672821704e-02 -2.499923934e-02 4.68 -1.363412086e-03 -1.443510035e-02 -2.157376783e-02 4.70 -1.180256013e-03 -1.243652981e-02 -1.858770112e-02 4.72 -1.022397207e-03 -1.070057901e-02 -1.599363082e-02 4.74 -8.862484690e-04 -9.197204070e-03 -1.374685764e-02 4.76 -7.687435916e-04 -7.898562240e-03 -1.180590064e-02 4.78 -6.672601597e-04 -6.779192516e-03 -1.013279039e-02 4.80 -5.795539512e-04 -5.816079203e-03 -8.693180048e-03 4.82 -5.037031830e-04 -4.988622915e-03 -7.456313060e-03 4.84 -4.380611173e-04 -4.278543323e-03 -6.394885253e-03 4.86 -3.812157659e-04 -3.669735541e-03 -5.484835219e-03 4.88 -3.319556153e-04 -3.148098486e-03 -4.705091096e-03 4.90 -2.892404605e-04 -2.701349675e-03 -4.037295946e-03 4.92 -2.521765742e-04 -2.318837322e-03 -3.465528302e-03 4.94 -2.199955562e-04 -1.991357413e-03 -2.976029661e-03 4.96 -1.920363081e-04 -1.710980840e-03 -2.556946661e-03 4.98 -1.677296617e-04 -1.470893623e-03 -2.198092593e-03 5.00 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