# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr2 # composition = CrCu3 # 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 -4.516952840e+02 nan nan 0.92 -4.213219407e+02 nan nan 0.94 -3.945433777e+02 nan nan 0.96 -3.702296913e+02 nan nan 0.98 -3.468819516e+02 nan nan 1.00 -3.245325817e+02 nan nan 1.02 -3.035398487e+02 -4.017387515e+02 -4.376067797e+02 1.04 -2.838140343e+02 -3.800429632e+02 -4.151613514e+02 1.06 -2.655433365e+02 -3.586992590e+02 -3.933893492e+02 1.08 -2.491170100e+02 -3.386083190e+02 -3.707924799e+02 1.10 -2.341284673e+02 -3.194685954e+02 -3.478541535e+02 1.12 -2.199474320e+02 -3.002831729e+02 -3.256287061e+02 1.14 -2.067612045e+02 -2.810700800e+02 -3.051447439e+02 1.16 -1.951114156e+02 -2.622966192e+02 -2.867629918e+02 1.18 -1.847891822e+02 -2.450804761e+02 -2.704289593e+02 1.20 -1.748616973e+02 -2.308159329e+02 -2.562433962e+02 1.22 -1.647777746e+02 -2.193608827e+02 -2.440477394e+02 1.24 -1.545678538e+02 -2.091511089e+02 -2.330451574e+02 1.26 -1.445290385e+02 -1.991604617e+02 -2.222494128e+02 1.28 -1.351254283e+02 -1.894778032e+02 -2.111370775e+02 1.30 -1.264437833e+02 -1.801933936e+02 -1.998663601e+02 1.32 -1.180519831e+02 -1.708912697e+02 -1.887251104e+02 1.34 -1.097240846e+02 -1.612438894e+02 -1.778222838e+02 1.36 -1.015841925e+02 -1.516837557e+02 -1.674682244e+02 1.38 -9.356941595e+01 -1.429664447e+02 -1.579369772e+02 1.40 -8.547429147e+01 -1.353227937e+02 -1.490855338e+02 1.42 -7.743436699e+01 -1.282531350e+02 -1.406604428e+02 1.44 -6.991787497e+01 -1.211553551e+02 -1.328475621e+02 1.46 -6.304489276e+01 -1.137813653e+02 -1.260033883e+02 1.48 -5.639771025e+01 -1.062710032e+02 -1.200468261e+02 1.50 -4.946334052e+01 -9.889467298e+01 -1.143131214e+02 1.52 -4.219621722e+01 -9.187035737e+01 -1.079564796e+02 1.54 -3.498717891e+01 -8.522506805e+01 -1.006837423e+02 1.56 -2.821473176e+01 -7.866787878e+01 -9.282924660e+01 1.58 -2.194256212e+01 -7.165310018e+01 -8.487038007e+01 1.60 -1.598743640e+01 -6.373645804e+01 -7.709047748e+01 1.62 -1.046182625e+01 -5.498508049e+01 -6.953157902e+01 1.64 -6.410675973e+00 -4.593326645e+01 -6.216393720e+01 1.66 -3.561253096e+00 -3.717541007e+01 -5.501268792e+01 1.68 -1.541954192e+00 -2.905109920e+01 -4.812059162e+01 1.70 -3.196391686e-01 -2.167451263e+01 -4.153617628e+01 1.72 2.330015502e-01 -1.513516054e+01 -3.527412891e+01 1.74 3.790985457e-01 -9.591892032e+00 -2.931605718e+01 1.76 2.933904785e-01 -5.450678362e+00 -2.369009748e+01 1.78 8.645509064e-02 -2.896567861e+00 -1.841599785e+01 1.80 -1.746452829e-01 -1.321967830e+00 -1.344098747e+01 1.82 -4.527889531e-01 -3.311437869e-01 -8.750242135e+00 1.84 -7.297733424e-01 2.746159997e-01 -4.876218026e+00 1.86 -1.013225400e+00 5.867737419e-01 -2.224592575e+00 1.88 -1.311057691e+00 6.738138553e-01 -5.718149809e-01 1.90 -1.609796003e+00 6.063869361e-01 3.466396972e-01 1.92 -1.895488842e+00 4.477407658e-01 7.759479619e-01 1.94 -2.157368732e+00 2.385273023e-01 8.966235601e-01 1.96 -2.386679048e+00 -3.680755594e-03 8.200862585e-01 1.98 -2.577792433e+00 -2.733064359e-01 6.132758422e-01 2.00 -2.730430392e+00 -5.667935207e-01 3.249290113e-01 2.02 -2.850010117e+00 -8.799576585e-01 -3.914020689e-03 2.04 -2.945078920e+00 -1.207753402e+00 -3.357259460e-01 2.06 -3.024196448e+00 -1.543563298e+00 -6.413636872e-01 2.08 -3.093347433e+00 -1.878391852e+00 -9.118580601e-01 2.10 -3.154506345e+00 -2.199345746e+00 -1.159367867e+00 2.12 -3.208746388e+00 -2.490005558e+00 -1.400953190e+00 2.14 -3.257939335e+00 -2.735973410e+00 -1.644806421e+00 2.16 -3.304274518e+00 -2.931356212e+00 -1.888769395e+00 2.18 -3.348871252e+00 -3.080393226e+00 -2.125542727e+00 2.20 -3.390958971e+00 -3.193290234e+00 -2.346426664e+00 2.22 -3.429604000e+00 -3.280092148e+00 -2.546262000e+00 2.24 -3.464287711e+00 -3.347230551e+00 -2.726092033e+00 2.26 -3.494172879e+00 -3.395922114e+00 -2.888246673e+00 2.28 -3.518206320e+00 -3.426526130e+00 -3.034929044e+00 2.30 -3.535387230e+00 -3.446121502e+00 -3.167452626e+00 2.32 -3.545338609e+00 -3.463518735e+00 -3.285971094e+00 2.34 -3.548145482e+00 -3.482670113e+00 -3.390223859e+00 2.36 -3.544270722e+00 -3.503318078e+00 -3.479848062e+00 2.38 -3.534228893e+00 -3.524473088e+00 -3.554293893e+00 2.40 -3.518272560e+00 -3.544242093e+00 -3.612757447e+00 2.42 -3.496464134e+00 -3.560330495e+00 -3.654572404e+00 2.44 -3.468959244e+00 -3.571926145e+00 -3.680477810e+00 2.46 -3.436327664e+00 -3.578683805e+00 -3.693742364e+00 2.48 -3.399572643e+00 -3.580068517e+00 -3.699211375e+00 2.50 -3.359959319e+00 -3.576499230e+00 -3.701243374e+00 2.52 -3.318651762e+00 -3.568741274e+00 -3.701816361e+00 2.54 -3.276362465e+00 -3.557198077e+00 -3.700667631e+00 2.56 -3.233438042e+00 -3.542371227e+00 -3.696812499e+00 2.58 -3.188436338e+00 -3.524842440e+00 -3.689115087e+00 2.60 -3.139644656e+00 -3.505352467e+00 -3.676407287e+00 2.62 -3.086850783e+00 -3.484642325e+00 -3.658525075e+00 2.64 -3.030935132e+00 -3.463387501e+00 -3.636055987e+00 2.66 -2.972987433e+00 -3.442072037e+00 -3.609610501e+00 2.68 -2.913419945e+00 -3.420753287e+00 -3.579665360e+00 2.70 -2.852510975e+00 -3.399185369e+00 -3.546590376e+00 2.72 -2.790684480e+00 -3.376982397e+00 -3.510724146e+00 2.74 -2.728701379e+00 -3.353732554e+00 -3.472453219e+00 2.76 -2.667684446e+00 -3.329113784e+00 -3.432215542e+00 2.78 -2.609080310e+00 -3.302829076e+00 -3.390432461e+00 2.80 -2.554839900e+00 -3.274443009e+00 -3.347552255e+00 2.82 -2.506312730e+00 -3.243424677e+00 -3.304116673e+00 2.84 -2.463718619e+00 -3.209257060e+00 -3.260614615e+00 2.86 -2.426099651e+00 -3.171724206e+00 -3.217501133e+00 2.88 -2.391596353e+00 -3.131119406e+00 -3.175187336e+00 2.90 -2.358086684e+00 -3.088011385e+00 -3.134029156e+00 2.92 -2.323653222e+00 -3.042202744e+00 -3.094193567e+00 2.94 -2.287005245e+00 -2.993056622e+00 -3.055807535e+00 2.96 -2.247543656e+00 -2.939931105e+00 -3.019154886e+00 2.98 -2.205130489e+00 -2.882478339e+00 -2.984500003e+00 3.00 -2.159980733e+00 -2.820689990e+00 -2.951696925e+00 3.02 -2.112583906e+00 -2.754824499e+00 -2.920618184e+00 3.04 -2.063558767e+00 -2.685335563e+00 -2.891148404e+00 3.06 -2.013534092e+00 -2.613163762e+00 -2.862897706e+00 3.08 -1.963028526e+00 -2.539919647e+00 -2.834859666e+00 3.10 -1.912354328e+00 -2.467277090e+00 -2.805259890e+00 3.12 -1.861667181e+00 -2.396856112e+00 -2.771911257e+00 3.14 -1.811237078e+00 -2.330163387e+00 -2.732499326e+00 3.16 -1.761280154e+00 -2.268548814e+00 -2.684959466e+00 3.18 -1.711938807e+00 -2.213113772e+00 -2.627905989e+00 3.20 -1.663197124e+00 -2.164339815e+00 -2.560944650e+00 3.22 -1.614926259e+00 -2.121953296e+00 -2.484810227e+00 3.24 -1.566968985e+00 -2.085050992e+00 -2.401509829e+00 3.26 -1.519218568e+00 -2.052208976e+00 -2.313677305e+00 3.28 -1.471581733e+00 -2.021624806e+00 -2.223961497e+00 3.30 -1.423963420e+00 -1.991337374e+00 -2.134588768e+00 3.32 -1.376266854e+00 -1.959501896e+00 -2.047135156e+00 3.34 -1.328393960e+00 -1.924668426e+00 -1.962501858e+00 3.36 -1.280245226e+00 -1.886053777e+00 -1.881055118e+00 3.38 -1.231711397e+00 -1.843627369e+00 -1.803101157e+00 3.40 -1.182672378e+00 -1.797961628e+00 -1.729081145e+00 3.42 -1.133007294e+00 -1.749995371e+00 -1.659358397e+00 3.44 -1.082606670e+00 -1.700843735e+00 -1.594218459e+00 3.46 -1.031409913e+00 -1.651574349e+00 -1.533878300e+00 3.48 -9.794563170e-01 -1.603033951e+00 -1.478493177e+00 3.50 -9.268112000e-01 -1.555758622e+00 -1.428162425e+00 3.52 -8.735455816e-01 -1.509961713e+00 -1.382934198e+00 3.54 -8.197365109e-01 -1.465578445e+00 -1.342808374e+00 3.56 -7.654671701e-01 -1.422346334e+00 -1.307737612e+00 3.58 -7.108272121e-01 -1.379994867e+00 -1.277626753e+00 3.60 -6.559126418e-01 -1.338386943e+00 -1.252329575e+00 3.62 -6.008259553e-01 -1.297392931e+00 -1.231642651e+00 3.64 -5.456779436e-01 -1.256886302e+00 -1.215302803e+00 3.66 -4.905909982e-01 -1.216777751e+00 -1.202990682e+00 3.68 -4.356951755e-01 -1.176984945e+00 -1.194299446e+00 3.70 -3.811256592e-01 -1.137420933e+00 -1.188698987e+00 3.72 -3.269947603e-01 -1.097994209e+00 -1.185489383e+00 3.74 -2.733867054e-01 -1.058609308e+00 -1.183844238e+00 3.76 -2.204989103e-01 -1.019167130e+00 -1.182833756e+00 3.78 -1.715420074e-01 -9.795650454e-01 -1.181456897e+00 3.80 -1.322355089e-01 -9.396970156e-01 -1.178694575e+00 3.82 -1.071536514e-01 -8.994536697e-01 -1.173582026e+00 3.84 -9.964116256e-02 -8.587224525e-01 -1.165287888e+00 3.86 -1.118998946e-01 -8.174016768e-01 -1.153202671e+00 3.88 -1.449514118e-01 -7.755120054e-01 -1.137125730e+00 3.90 -1.985714031e-01 -7.331416197e-01 -1.117188782e+00 3.92 -2.713229070e-01 -6.903848921e-01 -1.093731013e+00 3.94 -3.606363698e-01 -6.473295759e-01 -1.067212929e+00 3.96 -4.629147963e-01 -6.040468147e-01 -1.038153650e+00 3.98 -5.736719492e-01 -5.606095199e-01 -1.007061532e+00 4.00 -6.876238226e-01 -5.170944311e-01 -9.743770516e-01 4.02 -7.971259163e-01 -4.735820908e-01 -9.404390025e-01 4.04 -8.927216564e-01 -4.301572150e-01 -9.054734577e-01 4.06 -9.654836620e-01 -3.869079866e-01 -8.695991477e-01 4.08 -1.007548732e+00 -3.439266696e-01 -8.328453115e-01 4.10 -1.012404451e+00 -3.013091694e-01 -7.951758142e-01 4.12 -9.751893967e-01 -2.591548364e-01 -7.565263321e-01 4.14 -8.930084887e-01 -2.180566174e-01 -7.168870914e-01 4.16 -7.652053520e-01 -1.807388119e-01 -6.762797926e-01 4.18 -5.935663824e-01 -1.500039974e-01 -6.347301706e-01 4.20 -3.824049981e-01 -1.279883180e-01 -5.922744733e-01 4.22 -1.384874601e-01 -1.161518632e-01 -5.489900318e-01 4.24 1.292507148e-01 -1.152487979e-01 -5.049706633e-01 4.26 4.101889219e-01 -1.251131154e-01 -4.603137353e-01 4.28 6.923828767e-01 -1.439707137e-01 -4.151205780e-01 4.30 9.640133098e-01 -1.694135616e-01 -3.694960924e-01 4.32 1.214861658e+00 -1.988191897e-01 -3.235485709e-01 4.34 1.437112787e+00 -2.294562347e-01 -2.773898210e-01 4.36 1.625762531e+00 -2.586001517e-01 -2.311344853e-01 4.38 1.778536604e+00 -2.836543423e-01 -1.849003466e-01 4.40 1.895357763e+00 -3.022773735e-01 -1.388076182e-01 4.42 1.977520244e+00 -3.125550769e-01 -9.297813795e-02 4.44 2.026846851e+00 -3.135073178e-01 -4.845037379e-02 4.46 2.045067736e+00 -3.049169049e-01 -9.407919525e-03 4.48 2.033558747e+00 -2.871486621e-01 2.018798929e-02 4.50 1.993410535e+00 -2.611686551e-01 3.884909877e-02 4.52 1.925724229e+00 -2.285368980e-01 4.607576120e-02 4.54 1.832003705e+00 -1.914826479e-01 4.178502887e-02 4.56 1.714478102e+00 -1.526470930e-01 2.623708463e-02 4.58 1.576324081e+00 -1.146841106e-01 -2.437769984e-05 4.60 1.421762199e+00 -8.000027308e-02 -3.620478001e-02 4.62 1.256005167e+00 -5.054264287e-02 -8.129231822e-02 4.64 1.085042230e+00 -2.764824205e-02 -1.340908659e-01 4.66 9.152887867e-01 -1.198151728e-02 -1.932532280e-01 4.68 7.533422162e-01 -3.565694421e-03 -2.573131165e-01 4.70 6.053346665e-01 -1.895332005e-03 -3.247176372e-01 4.72 4.759161838e-01 -6.095123922e-03 -3.938583275e-01 4.74 3.678481471e-01 -1.508633859e-02 -4.631030281e-01 4.76 2.818578619e-01 -2.772545492e-02 -5.308231205e-01 4.78 2.167630643e-01 -4.288961462e-02 -5.954104224e-01 4.80 1.699054619e-01 -5.952093130e-02 -6.553058036e-01 4.82 1.377587758e-01 -7.664275680e-02 -7.090396708e-01 4.84 1.165879355e-01 -9.336659511e-02 -7.552609258e-01 4.86 1.030113861e-01 -1.088872370e-01 -7.927611278e-01 4.88 9.434907385e-02 -1.224792571e-01 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