# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Sivaraman-G-Guo-J-Ward-L-et-al--Li-Cl # implementation = 2021--Sivaraman-G--Li-Cl--LAMMPS--ipr1 # composition = 1733 # 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 2022-12-14 r A15--Cr3Si A15--Cr3Si D0_3--BiF3 D0_3--BiF3 L1_2--AuCu3 L1_2--AuCu3 0.50 nan nan nan nan nan nan 0.52 nan nan nan nan nan nan 0.54 nan nan nan nan nan nan 0.56 nan nan nan nan nan nan 0.58 nan nan nan nan nan nan 0.60 nan nan nan nan nan nan 0.62 nan nan nan nan nan nan 0.64 nan nan nan nan nan nan 0.66 nan nan nan nan nan nan 0.68 nan nan nan nan nan nan 0.70 nan nan nan nan nan nan 0.72 nan nan nan nan nan nan 0.74 nan nan nan nan nan nan 0.76 nan nan nan nan nan nan 0.78 nan nan nan nan nan nan 0.80 nan nan nan nan nan nan 0.82 nan nan nan nan nan nan 0.84 nan nan nan nan nan nan 0.86 nan nan nan nan nan nan 0.88 nan nan nan nan nan nan 0.90 nan nan nan nan nan nan 0.92 nan nan nan nan nan nan 0.94 nan nan nan nan nan nan 0.96 nan nan nan nan nan nan 0.98 nan nan nan nan nan nan 1.00 nan nan nan nan nan nan 1.02 nan nan nan nan nan nan 1.04 nan nan nan nan nan nan 1.06 nan nan nan nan nan nan 1.08 nan nan nan nan nan nan 1.10 nan nan nan nan nan nan 1.12 1.210137006e+02 5.583879884e+01 nan nan nan nan 1.14 1.141817177e+02 5.239441783e+01 nan nan nan nan 1.16 1.077864673e+02 4.927130682e+01 nan nan nan nan 1.18 1.017977354e+02 4.642899862e+01 nan nan nan nan 1.20 9.616500452e+01 4.376414057e+01 nan nan nan nan 1.22 9.086819240e+01 4.123327727e+01 nan 1.220146753e+02 nan nan 1.24 8.585724059e+01 3.880657829e+01 nan nan nan nan 1.26 8.111360819e+01 3.641458721e+01 nan 1.098210823e+02 1.190402450e+02 5.420438414e+01 1.28 7.661655551e+01 3.403568921e+01 nan 1.041439630e+02 1.130413299e+02 5.137796646e+01 1.30 7.232913660e+01 3.165144743e+01 nan nan 1.073106681e+02 4.868583028e+01 1.32 6.824072804e+01 2.930222612e+01 4.263193932e+01 nan 1.018708730e+02 4.611712295e+01 1.34 6.435163735e+01 2.706236614e+01 4.028286845e+01 nan 9.675099098e+01 4.366269750e+01 1.36 6.068833411e+01 2.500775740e+01 3.798066611e+01 nan 9.195679395e+01 4.131710961e+01 1.38 5.725396196e+01 2.317240739e+01 3.572381016e+01 7.989159583e+01 8.745163278e+01 3.905707142e+01 1.40 5.405284658e+01 2.155047066e+01 3.350108753e+01 nan 8.320180779e+01 3.688487582e+01 1.42 5.106438039e+01 2.011506101e+01 3.135032633e+01 7.185069857e+01 7.920992371e+01 3.481460331e+01 1.44 4.826202993e+01 1.884017311e+01 2.930710317e+01 6.821000774e+01 7.543934268e+01 3.285256019e+01 1.46 4.562675674e+01 1.767871525e+01 2.739020456e+01 6.478463935e+01 7.183455045e+01 3.097886320e+01 1.48 4.315007356e+01 1.657072346e+01 2.560707804e+01 6.153027975e+01 6.837643903e+01 2.920156360e+01 1.50 4.082889812e+01 1.551098473e+01 2.395720467e+01 5.841592098e+01 6.507877921e+01 2.752827802e+01 1.52 3.864408762e+01 1.449074878e+01 2.243759449e+01 5.544618172e+01 6.192740965e+01 2.595089637e+01 1.54 3.657150023e+01 1.350364797e+01 2.104096838e+01 5.263857640e+01 5.890914856e+01 2.446190070e+01 1.56 3.460042427e+01 1.256657572e+01 1.976143275e+01 4.998427327e+01 5.603558224e+01 2.306404638e+01 1.58 3.271300827e+01 1.166079397e+01 1.854649612e+01 4.744141993e+01 5.330012523e+01 2.175724156e+01 1.60 3.091704018e+01 1.079643227e+01 1.736890355e+01 4.498710897e+01 5.070593467e+01 2.053031872e+01 1.62 2.920759755e+01 9.968201598e+00 1.622999925e+01 4.262296663e+01 4.826174285e+01 1.936899526e+01 1.64 2.758969493e+01 9.184704325e+00 1.513470996e+01 4.036058120e+01 4.596758427e+01 1.827340070e+01 1.66 2.604927859e+01 8.439835384e+00 1.408530125e+01 3.820366059e+01 4.381279956e+01 1.723233244e+01 1.68 2.457399603e+01 7.731431855e+00 1.308678995e+01 3.615959139e+01 4.177157599e+01 1.622592355e+01 1.70 2.315864370e+01 7.057714941e+00 1.214209398e+01 3.424330754e+01 3.982216772e+01 1.524526952e+01 1.72 2.181000130e+01 6.421845812e+00 1.125497981e+01 3.245351984e+01 3.794767574e+01 1.428966858e+01 1.74 2.053174112e+01 5.836502316e+00 1.043074688e+01 3.078692592e+01 3.614880607e+01 1.336688875e+01 1.76 1.931676933e+01 5.308757549e+00 9.671032065e+00 2.923834110e+01 3.442776765e+01 1.248222807e+01 1.78 1.815777011e+01 4.838375729e+00 8.969453453e+00 2.779802094e+01 3.276921345e+01 1.163920006e+01 1.80 1.705160855e+01 4.424674265e+00 8.321624542e+00 2.644929295e+01 3.116094934e+01 1.084074684e+01 1.82 1.600046077e+01 4.068377990e+00 7.723271891e+00 2.517037141e+01 2.959331227e+01 1.008113326e+01 1.84 1.500537787e+01 3.763532691e+00 7.173853052e+00 2.394643604e+01 2.806179391e+01 9.349824136e+00 1.86 1.406156685e+01 3.496440943e+00 6.661187927e+00 2.275707985e+01 2.657369668e+01 8.650163686e+00 1.88 1.316709379e+01 3.251123886e+00 6.177940030e+00 2.158718515e+01 2.514349251e+01 7.984396992e+00 1.90 1.231847647e+01 3.017842044e+00 5.722701844e+00 2.043150946e+01 2.377083272e+01 7.350918207e+00 1.92 1.151341874e+01 2.786497938e+00 5.295581895e+00 1.929871410e+01 2.245957360e+01 6.751952952e+00 1.94 1.075217106e+01 2.549175293e+00 4.898877550e+00 1.820548363e+01 2.122063437e+01 6.194132076e+00 1.96 1.003425209e+01 2.302240912e+00 4.535444573e+00 1.716642727e+01 2.004880181e+01 5.672740550e+00 1.98 9.360683060e+00 2.048863958e+00 4.205910822e+00 1.619233550e+01 1.893985114e+01 5.188361171e+00 2.00 8.727938301e+00 1.789859948e+00 3.907126278e+00 1.528399515e+01 1.789269997e+01 4.744862725e+00 2.02 8.137407242e+00 1.537615221e+00 3.635960519e+00 1.443440201e+01 1.690608089e+01 4.344325027e+00 2.04 7.583833274e+00 1.296421491e+00 3.379507757e+00 1.363239889e+01 1.597763066e+01 3.983803858e+00 2.06 7.058239393e+00 1.065048055e+00 3.131614452e+00 1.287144818e+01 1.510080334e+01 3.658287443e+00 2.08 6.555443501e+00 8.446499167e-01 2.885671782e+00 1.214241626e+01 1.426728696e+01 3.363125817e+00 2.10 6.069939413e+00 6.315315433e-01 2.639879096e+00 1.143841044e+01 1.347106808e+01 3.094806882e+00 2.12 5.597446356e+00 4.210645694e-01 2.394933309e+00 1.075486680e+01 1.271016202e+01 2.852707763e+00 2.14 5.147131592e+00 2.245842464e-01 2.152538770e+00 1.008916486e+01 1.197803385e+01 2.629684392e+00 2.16 4.727625988e+00 5.083868131e-02 1.915140318e+00 9.440706868e+00 1.126768993e+01 2.418251689e+00 2.18 4.343908426e+00 -9.639347285e-02 1.685555721e+00 8.810486285e+00 1.059004476e+01 2.218983957e+00 2.20 3.993411103e+00 -2.222084067e-01 1.466625053e+00 8.200500796e+00 9.952156098e+00 2.032416272e+00 2.22 3.675237776e+00 -3.273864816e-01 1.260839560e+00 7.614874777e+00 9.357921013e+00 1.859372247e+00 2.24 3.390763914e+00 -4.104577817e-01 1.070059177e+00 7.063312425e+00 8.811459507e+00 1.701403208e+00 2.26 3.134622086e+00 -4.762743349e-01 8.956489531e-01 6.552187537e+00 8.315767876e+00 1.558535824e+00 2.28 2.901487960e+00 -5.285351879e-01 7.378268991e-01 6.084284152e+00 7.866219716e+00 1.428989973e+00 2.30 2.686326662e+00 -5.702733024e-01 5.973228685e-01 5.663981150e+00 7.455614746e+00 1.310730047e+00 2.32 2.483993489e+00 -6.046409759e-01 4.740327049e-01 5.290668141e+00 7.076220885e+00 1.201804256e+00 2.34 2.290163627e+00 -6.343074721e-01 3.685750090e-01 4.962978654e+00 6.720305996e+00 1.100045526e+00 2.36 2.102410629e+00 -6.604032441e-01 2.830870569e-01 4.679617309e+00 6.380283328e+00 1.002196716e+00 2.38 1.919628280e+00 -6.828857379e-01 2.193659306e-01 4.437719470e+00 6.051691347e+00 9.078399553e-01 2.40 1.737188003e+00 -7.055895750e-01 1.693699276e-01 4.223662474e+00 5.729324587e+00 8.145823402e-01 2.42 1.554400906e+00 -7.295408167e-01 1.302407712e-01 4.026887002e+00 5.409995393e+00 7.213439274e-01 2.44 1.372124208e+00 -7.557114644e-01 9.752767369e-02 3.836639429e+00 5.091522448e+00 6.271077778e-01 2.46 1.190716498e+00 -7.881171939e-01 6.391008392e-02 3.642969381e+00 4.772933807e+00 5.311947086e-01 2.48 1.009431644e+00 -8.301012896e-01 2.103476594e-02 3.439394919e+00 4.455016371e+00 4.339464910e-01 2.50 8.333291602e-01 -8.766505410e-01 -3.730618999e-02 3.224355193e+00 4.140450730e+00 3.371040036e-01 2.52 6.740374593e-01 -9.158682616e-01 -1.085265253e-01 3.002538840e+00 3.833390253e+00 2.436797822e-01 2.54 5.315062125e-01 -9.470978845e-01 -1.858462099e-01 2.779895383e+00 3.538874747e+00 1.572164935e-01 2.56 4.033485663e-01 -9.723495192e-01 -2.636234971e-01 2.560219300e+00 3.261498509e+00 7.807433003e-02 2.58 2.852860825e-01 -9.973344490e-01 -3.395964421e-01 2.344781627e+00 3.003769658e+00 4.895860479e-03 2.60 1.744959879e-01 -1.024801143e+00 -4.137268363e-01 2.133918542e+00 2.765511699e+00 -6.316980352e-02 2.62 6.881485568e-02 -1.055931857e+00 -4.873623671e-01 1.927527947e+00 2.545986915e+00 -1.268895087e-01 2.64 -3.319465045e-02 -1.090476188e+00 -5.611919162e-01 1.725457681e+00 2.344053147e+00 -1.868644926e-01 2.66 -1.318151555e-01 -1.126597893e+00 -6.346988643e-01 1.528341360e+00 2.158062681e+00 -2.433113515e-01 2.68 -2.256966595e-01 -1.160981078e+00 -7.071065066e-01 1.337386640e+00 1.985874933e+00 -2.958682414e-01 2.70 -3.117884871e-01 -1.189474546e+00 -7.779573751e-01 1.153255910e+00 1.825011643e+00 -3.435278095e-01 2.72 -3.864695665e-01 -1.208562732e+00 -8.459135873e-01 9.767686511e-01 1.673015741e+00 -3.848184297e-01 2.74 -4.479176960e-01 -1.217241194e+00 -9.094013882e-01 8.087640517e-01 1.527980981e+00 -4.184086724e-01 2.76 -4.975546114e-01 -1.217590507e+00 -9.667697649e-01 6.495625183e-01 1.386983087e+00 -4.466046886e-01 2.78 -5.382133028e-01 -1.212766213e+00 -1.016364701e+00 4.989582744e-01 1.249023715e+00 -4.720204968e-01 2.80 -5.712314955e-01 -1.204385880e+00 -1.056403128e+00 3.569458693e-01 1.115213704e+00 -4.966785972e-01 2.82 -5.965721589e-01 -1.192332941e+00 -1.084804641e+00 2.245585116e-01 9.872565636e-01 -5.216084790e-01 2.84 -6.148242786e-01 -1.176251125e+00 -1.099369808e+00 1.039304295e-01 8.664821195e-01 -5.459517945e-01 2.86 -6.277975472e-01 -1.156698004e+00 -1.098595435e+00 -2.545493433e-03 7.528076644e-01 -5.684538422e-01 2.88 -6.399343327e-01 -1.139039962e+00 -1.083253521e+00 -9.319979366e-02 6.430236788e-01 -5.923085385e-01 2.90 -6.534646609e-01 -1.125241825e+00 -1.055346421e+00 -1.682516948e-01 5.346371098e-01 -6.191158475e-01 2.92 -6.684459773e-01 -1.115275557e+00 -1.019027035e+00 -2.302695169e-01 4.252468349e-01 -6.509337575e-01 2.94 -6.830735847e-01 -1.107519224e+00 -9.794176961e-01 -2.830667167e-01 3.131267867e-01 -6.897904506e-01 2.96 -6.944076851e-01 -1.099143738e+00 -9.397083979e-01 -3.291019460e-01 1.978224638e-01 -7.367886995e-01 2.98 -7.025217400e-01 -1.090944253e+00 -9.023774715e-01 -3.703182874e-01 8.024094816e-02 -7.917894440e-01 3.00 -7.075203739e-01 -1.083500327e+00 -8.730630355e-01 -4.082922574e-01 -3.762121968e-02 -8.535895973e-01 3.02 -7.110596411e-01 -1.079180044e+00 -8.552879447e-01 -4.439218828e-01 -1.533726035e-01 -9.212492767e-01 3.04 -7.144993405e-01 -1.078853584e+00 -8.496496685e-01 -4.776608498e-01 -2.654467545e-01 -9.937669196e-01 3.06 -7.192717989e-01 -1.083860977e+00 -8.561257417e-01 -5.098638070e-01 -3.719991101e-01 -1.069563993e+00 3.08 -7.283292384e-01 -1.099782396e+00 -8.742496859e-01 -5.408532756e-01 -4.706607525e-01 -1.146497588e+00 3.10 -7.419902997e-01 -1.126260340e+00 -9.031570590e-01 -5.708444569e-01 -5.589510580e-01 -1.221549739e+00 3.12 -7.600653700e-01 -1.161990539e+00 -9.415294762e-01 -5.997599750e-01 -6.351074926e-01 -1.290905284e+00 3.14 -7.820464072e-01 -1.205252535e+00 -9.874818860e-01 -6.270070608e-01 -6.988910833e-01 -1.350692508e+00 3.16 -8.071287768e-01 -1.253975726e+00 -1.038461688e+00 -6.513629467e-01 -7.517269790e-01 -1.398056726e+00 3.18 -8.335788858e-01 -1.305123648e+00 -1.091248000e+00 -6.711904532e-01 -7.960271955e-01 -1.431860256e+00 3.20 -8.592360635e-01 -1.355596128e+00 -1.142121588e+00 -6.851544192e-01 -8.342070117e-01 -1.452626986e+00 3.22 -8.829909557e-01 -1.403812066e+00 -1.187185916e+00 -6.932167391e-01 -8.680152842e-01 -1.461953679e+00 3.24 -9.041192416e-01 -1.448803982e+00 -1.222711300e+00 -6.970055682e-01 -8.983929469e-01 -1.461853648e+00 3.26 -9.225287621e-01 -1.490271243e+00 -1.245444537e+00 -6.985845951e-01 -9.256876525e-01 -1.454322889e+00 3.28 -9.388822883e-01 -1.528327633e+00 -1.253108426e+00 -6.982559617e-01 -9.499546685e-01 -1.441154555e+00 3.30 -9.544246365e-01 -1.562939885e+00 -1.245260773e+00 -6.938752811e-01 -9.712547753e-01 -1.424387692e+00 3.32 -9.704488808e-01 -1.593298282e+00 -1.223966688e+00 -6.828842967e-01 -9.902373488e-01 -1.409203010e+00 3.34 -9.875348006e-01 -1.617362572e+00 -1.193423169e+00 -6.648996100e-01 -1.007003061e+00 -1.397950850e+00 3.36 -1.005118917e+00 -1.632333697e+00 -1.158458213e+00 -6.421448425e-01 -1.021663525e+00 -1.392028802e+00 3.38 -1.022380675e+00 -1.636274024e+00 -1.122922013e+00 -6.177974069e-01 -1.036690173e+00 -1.394923879e+00 3.40 -1.037508609e+00 -1.627824110e+00 -1.090261415e+00 -5.956226809e-01 -1.052368005e+00 -1.406943497e+00 3.42 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