# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CuFe3 # 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 -5.624360669e+02 nan nan 0.92 -5.299946880e+02 nan nan 0.94 -4.988625988e+02 nan nan 0.96 -4.708935520e+02 nan nan 0.98 -4.463840299e+02 nan nan 1.00 -4.238490601e+02 nan nan 1.02 -4.028356716e+02 -5.082209378e+02 -5.512182781e+02 1.04 -3.834789134e+02 -4.829168797e+02 -5.225747212e+02 1.06 -3.652059708e+02 -4.598330454e+02 -4.962154154e+02 1.08 -3.470100509e+02 -4.385029710e+02 -4.718030821e+02 1.10 -3.286174901e+02 -4.183655547e+02 -4.488867201e+02 1.12 -3.106717097e+02 -3.991695107e+02 -4.271522006e+02 1.14 -2.937790873e+02 -3.807351444e+02 -4.064264025e+02 1.16 -2.780206744e+02 -3.628323293e+02 -3.867259734e+02 1.18 -2.636443976e+02 -3.452400633e+02 -3.681864503e+02 1.20 -2.509843896e+02 -3.278433549e+02 -3.509363965e+02 1.22 -2.396747196e+02 -3.108955353e+02 -3.350261244e+02 1.24 -2.288722550e+02 -2.950182480e+02 -3.202768351e+02 1.26 -2.178724452e+02 -2.806718670e+02 -3.065199989e+02 1.28 -2.064339759e+02 -2.678820691e+02 -2.935707298e+02 1.30 -1.947874675e+02 -2.563445500e+02 -2.812982259e+02 1.32 -1.832734262e+02 -2.457924029e+02 -2.695919743e+02 1.34 -1.721030709e+02 -2.360022238e+02 -2.583362207e+02 1.36 -1.614411594e+02 -2.266878132e+02 -2.474283849e+02 1.38 -1.514342944e+02 -2.175364809e+02 -2.368076621e+02 1.40 -1.420936738e+02 -2.083454014e+02 -2.264927785e+02 1.42 -1.331759878e+02 -1.990521270e+02 -2.165243081e+02 1.44 -1.244453263e+02 -1.896802140e+02 -2.068700596e+02 1.46 -1.158957124e+02 -1.802252278e+02 -1.973642791e+02 1.48 -1.076982590e+02 -1.706408980e+02 -1.879168499e+02 1.50 -9.996883385e+01 -1.609399174e+02 -1.786053608e+02 1.52 -9.264545379e+01 -1.511642405e+02 -1.695609571e+02 1.54 -8.561291325e+01 -1.413712092e+02 -1.608434190e+02 1.56 -7.881150033e+01 -1.316681111e+02 -1.524017021e+02 1.58 -7.227004011e+01 -1.222390163e+02 -1.441486120e+02 1.60 -6.600005818e+01 -1.132645338e+02 -1.360129420e+02 1.62 -5.988669406e+01 -1.048112395e+02 -1.279068651e+02 1.64 -5.374120272e+01 -9.684844207e+01 -1.197682759e+02 1.66 -4.741311508e+01 -8.932825512e+01 -1.116090887e+02 1.68 -4.088616481e+01 -8.220753988e+01 -1.034709091e+02 1.70 -3.426879457e+01 -7.541514903e+01 -9.541183305e+01 1.72 -2.772750213e+01 -6.887559316e+01 -8.750235710e+01 1.74 -2.142143084e+01 -6.252871097e+01 -7.981899101e+01 1.76 -1.551653028e+01 -5.635825502e+01 -7.242772666e+01 1.78 -1.085037744e+01 -5.037657060e+01 -6.536541249e+01 1.80 -7.557406323e+00 -4.461373824e+01 -5.866074894e+01 1.82 -5.365582653e+00 -3.910051243e+01 -5.236053831e+01 1.84 -3.959434767e+00 -3.385015701e+01 -4.650651885e+01 1.86 -3.094068485e+00 -2.885144002e+01 -4.107800832e+01 1.88 -2.599524795e+00 -2.409256557e+01 -3.600676161e+01 1.90 -2.355206762e+00 -1.958197034e+01 -3.123189894e+01 1.92 -2.273836894e+00 -1.541525808e+01 -2.671144514e+01 1.94 -2.297027955e+00 -1.193676937e+01 -2.241676400e+01 1.96 -2.389290212e+00 -9.153005135e+00 -1.832675742e+01 1.98 -2.526003036e+00 -7.020637192e+00 -1.468859811e+01 2.00 -2.686826740e+00 -5.448659069e+00 -1.158835366e+01 2.02 -2.851922004e+00 -4.326173825e+00 -8.952989329e+00 2.04 -3.006149763e+00 -3.566972989e+00 -6.755996339e+00 2.06 -3.143677194e+00 -3.097870270e+00 -5.174438006e+00 2.08 -3.265209629e+00 -2.847960639e+00 -4.134309432e+00 2.10 -3.373786590e+00 -2.749625640e+00 -3.480552024e+00 2.12 -3.470882909e+00 -2.747005616e+00 -3.092942866e+00 2.14 -3.556772198e+00 -2.802545287e+00 -2.888884551e+00 2.16 -3.631975115e+00 -2.893983013e+00 -2.814627312e+00 2.18 -3.697248841e+00 -3.005832399e+00 -2.832055955e+00 2.20 -3.754004435e+00 -3.125608937e+00 -2.909535880e+00 2.22 -3.803859973e+00 -3.243540893e+00 -3.020613704e+00 2.24 -3.848722111e+00 -3.355357008e+00 -3.147856849e+00 2.26 -3.888984862e+00 -3.461185416e+00 -3.277769543e+00 2.28 -3.923608172e+00 -3.563303917e+00 -3.401077898e+00 2.30 -3.951284548e+00 -3.663731746e+00 -3.516054954e+00 2.32 -3.970495274e+00 -3.760880951e+00 -3.622486409e+00 2.34 -3.979485881e+00 -3.850730569e+00 -3.720323790e+00 2.36 -3.976796684e+00 -3.929061253e+00 -3.809545500e+00 2.38 -3.961418842e+00 -3.993016119e+00 -3.889608150e+00 2.40 -3.932730103e+00 -4.041494512e+00 -3.959848797e+00 2.42 -3.891234919e+00 -4.074872008e+00 -4.019001681e+00 2.44 -3.838418372e+00 -4.094148160e+00 -4.065799563e+00 2.46 -3.776607206e+00 -4.100221983e+00 -4.100599774e+00 2.48 -3.708602011e+00 -4.093953573e+00 -4.125758178e+00 2.50 -3.636964495e+00 -4.077165643e+00 -4.144386981e+00 2.52 -3.563565065e+00 -4.052003818e+00 -4.158436712e+00 2.54 -3.489538570e+00 -4.020122902e+00 -4.168332669e+00 2.56 -3.416200973e+00 -3.983106538e+00 -4.173420002e+00 2.58 -3.345682531e+00 -3.942321660e+00 -4.171836808e+00 2.60 -3.280330613e+00 -3.898784772e+00 -4.161548091e+00 2.62 -3.222638897e+00 -3.853357648e+00 -4.142119813e+00 2.64 -3.175227186e+00 -3.807043442e+00 -4.113711230e+00 2.66 -3.140602707e+00 -3.760650871e+00 -4.076594061e+00 2.68 -3.120996796e+00 -3.714567564e+00 -4.031214558e+00 2.70 -3.118178442e+00 -3.668885434e+00 -3.978222166e+00 2.72 -3.132129022e+00 -3.623596821e+00 -3.918465302e+00 2.74 -3.142246819e+00 -3.578710070e+00 -3.852953727e+00 2.76 -3.114409823e+00 -3.534305630e+00 -3.782883531e+00 2.78 -3.018738256e+00 -3.490505101e+00 -3.709923610e+00 2.80 -2.830055613e+00 -3.447171750e+00 -3.635691018e+00 2.82 -2.529471927e+00 -3.403948184e+00 -3.561754643e+00 2.84 -2.108238885e+00 -3.360367232e+00 -3.489565421e+00 2.86 -1.571957813e+00 -3.316279173e+00 -3.420506727e+00 2.88 -9.620356187e-01 -3.271945715e+00 -3.355901875e+00 2.90 -3.508028019e-01 -3.228127810e+00 -3.296997377e+00 2.92 2.110920534e-01 -3.185998326e+00 -3.244985919e+00 2.94 7.003386031e-01 -3.147228158e+00 -3.201155469e+00 2.96 1.115256495e+00 -3.113541004e+00 -3.166755434e+00 2.98 1.467007792e+00 -3.086298503e+00 -3.142870604e+00 3.00 1.770936981e+00 -3.065678899e+00 -3.130329474e+00 3.02 2.040360195e+00 -3.045570032e+00 -3.129632848e+00 3.04 2.283655682e+00 -3.016018291e+00 -3.140531626e+00 3.06 2.504002341e+00 -2.967258610e+00 -3.155614135e+00 3.08 2.700991693e+00 -2.889748794e+00 -3.161333386e+00 3.10 2.873059640e+00 -2.774008301e+00 -3.144894602e+00 3.12 3.019481274e+00 -2.610889597e+00 -3.095413142e+00 3.14 3.141447784e+00 -2.391799086e+00 -3.005275287e+00 3.16 3.241619493e+00 -2.109020979e+00 -2.870596421e+00 3.18 3.323421096e+00 -1.756164975e+00 -2.691116296e+00 3.20 3.390350756e+00 -1.332895465e+00 -2.468945559e+00 3.22 3.445508185e+00 -8.576438395e-01 -2.206896712e+00 3.24 3.491372353e+00 -3.524612452e-01 -1.908203560e+00 3.26 3.529831842e+00 1.612550588e-01 -1.576252026e+00 3.28 3.562384822e+00 6.603305401e-01 -1.217497224e+00 3.30 3.590242586e+00 1.124327129e+00 -8.437958036e-01 3.32 3.614376783e+00 1.539269280e+00 -4.650632589e-01 3.34 3.635545017e+00 1.898642721e+00 -8.884657177e-02 3.36 3.654301085e+00 2.202678184e+00 2.791858875e-01 3.38 3.670957089e+00 2.456440427e+00 6.346979815e-01 3.40 3.685591753e+00 2.667549539e+00 9.743426251e-01 3.42 3.698123735e+00 2.844018587e+00 1.295769081e+00 3.44 3.708354756e+00 2.992668407e+00 1.597439036e+00 3.46 3.716075159e+00 3.118540228e+00 1.878446897e+00 3.48 3.721266382e+00 3.224986616e+00 2.138367070e+00 3.50 3.723943090e+00 3.314090818e+00 2.377121544e+00 3.52 3.724102283e+00 3.387161100e+00 2.594867298e+00 3.54 3.721722841e+00 3.445154592e+00 2.791899995e+00 3.56 3.716764654e+00 3.488961567e+00 2.968572901e+00 3.58 3.709167510e+00 3.519420823e+00 3.125229620e+00 3.60 3.698849498e+00 3.537168877e+00 3.262151072e+00 3.62 3.685704809e+00 3.542740848e+00 3.379519234e+00 3.64 3.669601220e+00 3.536609132e+00 3.477398209e+00 3.66 3.650377645e+00 3.519216387e+00 3.555739132e+00 3.68 3.627839567e+00 3.490993898e+00 3.614428663e+00 3.70 3.601758376e+00 3.452380567e+00 3.653384606e+00 3.72 3.571973296e+00 3.403843256e+00 3.672749936e+00 3.74 3.538420454e+00 3.345894608e+00 3.673107348e+00 3.76 3.501034585e+00 3.279107093e+00 3.655662975e+00 3.78 3.459745867e+00 3.204122935e+00 3.622383913e+00 3.80 3.414477777e+00 3.121661272e+00 3.576022827e+00 3.82 3.365144998e+00 3.032519013e+00 3.519965254e+00 3.84 3.311653149e+00 2.937570238e+00 3.457880422e+00 3.86 3.253893321e+00 2.837766140e+00 3.393254876e+00 3.88 3.191716855e+00 2.734185838e+00 3.329140222e+00 3.90 3.124919878e+00 2.627971402e+00 3.267737407e+00 3.92 3.053212532e+00 2.520275071e+00 3.210138713e+00 3.94 2.976264320e+00 2.412400850e+00 3.156453799e+00 3.96 2.893712857e+00 2.326312765e+00 3.106054228e+00 3.98 2.805161064e+00 2.308310028e+00 3.057910621e+00 4.00 2.710172968e+00 2.386324395e+00 3.010918429e+00 4.02 2.608270872e+00 2.569978334e+00 2.964131071e+00 4.04 2.498934187e+00 2.854632460e+00 2.916896083e+00 4.06 2.381573987e+00 3.225003205e+00 2.868895456e+00 4.08 2.255408193e+00 3.658354925e+00 2.820126623e+00 4.10 2.119532201e+00 4.127326266e+00 2.770833461e+00 4.12 1.972978326e+00 4.602379409e+00 2.721382080e+00 4.14 1.814732913e+00 5.053892499e+00 2.671964583e+00 4.16 1.643768001e+00 5.453958292e+00 2.622667652e+00 4.18 1.459089909e+00 5.777901621e+00 2.573561261e+00 4.20 1.259813738e+00 6.005517888e+00 2.524702354e+00 4.22 1.045267833e+00 6.122020048e+00 2.476153208e+00 4.24 8.151318922e-01 6.118725557e+00 2.427967871e+00 4.26 5.696338303e-01 5.993491362e+00 2.380186614e+00 4.28 3.100931681e-01 5.750873281e+00 2.332837655e+00 4.30 3.911277801e-02 5.402036186e+00 2.285936486e+00 4.32 -2.243745784e-01 4.964350816e+00 2.239487288e+00 4.34 -3.873828539e-01 4.460680775e+00 2.193483935e+00 4.36 -3.591157804e-01 3.918304895e+00 2.147909293e+00 4.38 -9.329647215e-02 3.367415535e+00 2.102736981e+00 4.40 4.011585365e-01 2.839186235e+00 2.057930622e+00 4.42 1.061104256e+00 2.363338063e+00 2.013446273e+00 4.44 1.783611096e+00 1.965249478e+00 1.969229878e+00 4.46 2.450889118e+00 1.662654720e+00 1.925220792e+00 4.48 2.958212936e+00 1.462167865e+00 1.881350095e+00 4.50 3.236102799e+00 1.355964418e+00 1.837541080e+00 4.52 3.260589340e+00 1.319201747e+00 1.793709529e+00 4.54 3.050472962e+00 1.309353021e+00 1.749790557e+00 4.56 2.655157040e+00 1.293058145e+00 1.705815496e+00 4.58 2.140086320e+00 1.267130084e+00 1.661840534e+00 4.60 1.573383104e+00 1.231250054e+00 1.617920486e+00 4.62 1.016290573e+00 1.185712608e+00 1.574111145e+00 4.64 5.179475615e-01 1.131467644e+00 1.530467037e+00 4.66 1.134797695e-01 1.070088740e+00 1.487041422e+00 4.68 -1.758172791e-01 1.003649179e+00 1.443887588e+00 4.70 -3.426079573e-01 9.345101169e-01 1.401058797e+00 4.72 -3.933515449e-01 8.650564572e-01 1.358606086e+00 4.74 -3.462600375e-01 7.974119124e-01 1.316581269e+00 4.76 -2.284793201e-01 7.346791917e-01 1.275031884e+00 4.78 -7.247205317e-02 6.837203405e-01 1.233972394e+00 4.80 8.933203332e-02 6.469412942e-01 1.193381367e+00 4.82 2.377923149e-01 6.230874476e-01 1.153235934e+00 4.84 3.697194474e-01 6.094730262e-01 1.113510727e+00 4.86 4.834922069e-01 6.033012687e-01 1.074180613e+00 4.88 5.783025877e-01 6.022434747e-01 1.035218264e+00 4.90 6.541658863e-01 6.045541436e-01 9.965953961e-01 4.92 7.118580439e-01 6.089511055e-01 9.582830969e-01 4.94 7.527863796e-01 6.144222574e-01 9.202514994e-01 4.96 7.788294829e-01 6.200450224e-01 8.824699657e-01 4.98 7.921496304e-01 6.248571331e-01 8.449077208e-01 5.00 7.949793579e-01 6.277976952e-01 8.075343195e-01 5.02 7.894528827e-01 6.277177581e-01 7.703200916e-01 5.04 7.774752215e-01 6.234728209e-01 7.332375614e-01 5.06 7.606349730e-01 6.141935135e-01 6.962626630e-01 5.08 7.401613106e-01 5.993377005e-01 6.593762675e-01 5.10 7.169201840e-01 5.786485092e-01 6.225649323e-01 5.12 6.914419341e-01 5.521799570e-01 5.858261809e-01 5.14 6.639694751e-01 5.203095888e-01 5.491700468e-01 5.16 6.345211569e-01 4.837320046e-01 5.126214637e-01 5.18 6.029642720e-01 4.434295866e-01 4.762269355e-01 5.20 5.690957239e-01 4.006171965e-01 4.400564760e-01 5.22 5.328740875e-01 3.566785076e-01 4.042056437e-01 5.24 4.945403450e-01 3.131080989e-01 3.687775108e-01 5.26 4.544399327e-01 2.712893434e-01 3.339005480e-01 5.28 4.130014556e-01 2.323462298e-01 2.997426545e-01 5.30 3.707385270e-01 1.970624987e-01 2.665070269e-01 5.32 3.282451767e-01 1.658452184e-01 2.344305344e-01 5.34 2.861821623e-01 1.387403542e-01 2.037743186e-01 5.36 2.452531916e-01 1.154992652e-01 1.748127076e-01 5.38 2.061709476e-01 9.568054469e-02 1.478144262e-01 5.40 1.696159801e-01 7.876844092e-02 1.230274059e-01 5.42 1.361895038e-01 6.427318392e-02 1.006534219e-01 5.44 1.063700592e-01 5.180038492e-02 8.083205399e-02 5.46 8.047667367e-02 4.107320271e-02 6.362485028e-02 5.48 5.862864729e-02 3.191542579e-02 4.899403865e-02 5.50 4.078328918e-02 2.421144710e-02 3.682815408e-02 5.52 2.675663549e-02 1.786264213e-02 2.695912636e-02 5.54 1.619402519e-02 1.276005599e-02 1.915276034e-02 5.56 8.633741707e-03 8.777134826e-03 1.316019453e-02 5.58 3.557688666e-03 5.803480275e-03 8.706734700e-03 5.60 4.392648343e-04 3.674848344e-03 5.513784449e-03 5.62 -1.220276560e-03 2.212352917e-03 3.316527500e-03 5.64 -1.866097719e-03 1.252252041e-03 1.874346552e-03 5.66 -1.872890731e-03 6.558693004e-04 9.800407665e-04 5.68 -1.537540324e-03 3.110575395e-04 4.641681186e-04 5.70 -1.079168579e-03 1.286142608e-04 1.917715800e-04 5.72 -6.430757759e-04 4.369633589e-05 6.514721748e-05 5.74 -3.098064998e-04 1.104660556e-05 1.647952756e-05 5.76 -1.063311737e-04 1.655293133e-06 2.472433409e-06 5.78 -1.763708964e-05 -1.908502102e-08 -2.891374153e-08 5.80 2.934405352e-09 1.819466819e-07 2.729200236e-07 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00