# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = F3Na # 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 nan nan nan 1.02 2.887256173e+03 nan nan 1.04 2.326886893e+03 nan nan 1.06 1.883033399e+03 nan nan 1.08 1.529874425e+03 nan nan 1.10 1.247722927e+03 nan nan 1.12 1.021360109e+03 2.699471185e+03 nan 1.14 8.390159590e+02 2.217629498e+03 nan 1.16 6.915532747e+02 1.828004285e+03 2.386152918e+03 1.18 5.718860669e+02 1.511877599e+03 1.973619237e+03 1.20 4.744455925e+02 1.254337818e+03 1.637723114e+03 1.22 3.948108159e+02 1.043878382e+03 1.363113833e+03 1.24 3.295304373e+02 8.713575344e+02 1.138029114e+03 1.26 2.757805762e+02 7.294224918e+02 9.528462092e+02 1.28 2.314433903e+02 6.123382788e+02 8.000518397e+02 1.30 1.947473765e+02 5.154477317e+02 6.736378129e+02 1.32 1.642708040e+02 4.350057217e+02 5.686777835e+02 1.34 1.388986193e+02 3.680300149e+02 4.813139983e+02 1.36 1.177086994e+02 3.121426913e+02 4.084107483e+02 1.38 9.996091334e+01 2.653776665e+02 3.473736025e+02 1.40 8.505491034e+01 2.261308666e+02 2.961571160e+02 1.42 7.250819632e+01 1.930871696e+02 2.530804532e+02 1.44 6.190657610e+01 1.652182462e+02 2.167355187e+02 1.46 5.293595801e+01 1.416623745e+02 1.859961998e+02 1.48 4.532448330e+01 1.216991122e+02 1.599508376e+02 1.50 3.885186088e+01 1.047391778e+02 1.378209736e+02 1.52 3.332766542e+01 9.027869483e+01 1.189717243e+02 1.54 2.861017538e+01 7.793100838e+01 1.028793028e+02 1.56 2.457386410e+01 6.737270441e+01 8.911790951e+01 1.58 2.111284995e+01 5.832371086e+01 7.732313675e+01 1.60 1.813730871e+01 5.055149899e+01 6.718950195e+01 1.62 1.557208956e+01 4.386334606e+01 5.845810829e+01 1.64 1.335961555e+01 3.809411649e+01 5.092337836e+01 1.66 1.144654721e+01 3.310455997e+01 4.441330431e+01 1.68 9.789361051e+00 2.878491342e+01 3.877548926e+01 1.70 8.350259916e+00 2.503977798e+01 3.388390810e+01 1.72 7.097260830e+00 2.179005995e+01 2.962975858e+01 1.74 6.002582633e+00 1.896527828e+01 2.591787153e+01 1.76 5.046163088e+00 1.650257051e+01 2.267540628e+01 1.78 4.208259105e+00 1.435174221e+01 1.984420748e+01 1.80 3.472226361e+00 1.247115582e+01 1.736720125e+01 1.82 2.824548822e+00 1.082097692e+01 1.519573945e+01 1.84 2.253152372e+00 9.370120891e+00 1.328876538e+01 1.86 1.747797478e+00 8.093612847e+00 1.161170045e+01 1.88 1.298102743e+00 6.970079356e+00 1.013405245e+01 1.90 8.990671635e-01 5.978812954e+00 8.827563459e+00 1.92 5.446729053e-01 5.101781186e+00 7.670724214e+00 1.94 2.296942929e-01 4.324122715e+00 6.646181679e+00 1.96 -5.125546639e-02 3.633368404e+00 5.737655801e+00 1.98 -3.024021181e-01 3.018352700e+00 4.930448252e+00 2.00 -5.251242078e-01 2.469433863e+00 4.211899284e+00 2.02 -7.226241777e-01 1.977533836e+00 3.569496950e+00 2.04 -8.969211780e-01 1.536956123e+00 2.995191067e+00 2.06 -1.050418860e+00 1.141715471e+00 2.481693361e+00 2.08 -1.185084189e+00 7.863381286e-01 2.021937288e+00 2.10 -1.302490235e+00 4.651788303e-01 1.608270841e+00 2.12 -1.404248696e+00 1.760399193e-01 1.237450152e+00 2.14 -1.492451619e+00 -8.539053821e-02 9.045258093e-01 2.16 -1.567720444e+00 -3.208281055e-01 6.058329331e-01 2.18 -1.631047317e+00 -5.324621011e-01 3.372215771e-01 2.20 -1.683831678e+00 -7.224652334e-01 9.594937158e-02 2.22 -1.727272558e+00 -8.927029462e-01 -1.205639456e-01 2.24 -1.761570470e+00 -1.044975412e+00 -3.147801848e-01 2.26 -1.787583083e+00 -1.180631652e+00 -4.888960416e-01 2.28 -1.806142104e+00 -1.300863218e+00 -6.456114482e-01 2.30 -1.818003616e+00 -1.406872875e+00 -7.864876256e-01 2.32 -1.823814781e+00 -1.499361791e+00 -9.120122397e-01 2.34 -1.824391671e+00 -1.579778886e+00 -1.023663964e+00 2.36 -1.819678741e+00 -1.649156328e+00 -1.122878383e+00 2.38 -1.810133198e+00 -1.707875261e+00 -1.211646206e+00 2.40 -1.796170881e+00 -1.756695449e+00 -1.289821631e+00 2.42 -1.778177162e+00 -1.796206329e+00 -1.358350231e+00 2.44 -1.756515614e+00 -1.827103299e+00 -1.418071019e+00 2.46 -1.731535029e+00 -1.849795760e+00 -1.469870627e+00 2.48 -1.703574889e+00 -1.865102843e+00 -1.514462410e+00 2.50 -1.673074740e+00 -1.874038821e+00 -1.552158451e+00 2.52 -1.640686612e+00 -1.876886265e+00 -1.583525640e+00 2.54 -1.606196682e+00 -1.874299680e+00 -1.609074322e+00 2.56 -1.569949338e+00 -1.866889759e+00 -1.629266813e+00 2.58 -1.532603920e+00 -1.855224846e+00 -1.644608162e+00 2.60 -1.494115383e+00 -1.839830926e+00 -1.655496653e+00 2.62 -1.454782005e+00 -1.821431007e+00 -1.663020739e+00 2.64 -1.414919494e+00 -1.800149651e+00 -1.666466547e+00 2.66 -1.374843878e+00 -1.776409306e+00 -1.666233433e+00 2.68 -1.334836096e+00 -1.750582709e+00 -1.662581210e+00 2.70 -1.295378459e+00 -1.722997177e+00 -1.656276704e+00 2.72 -1.256520061e+00 -1.693939644e+00 -1.647251506e+00 2.74 -1.218496091e+00 -1.663658416e+00 -1.635519261e+00 2.76 -1.181315272e+00 -1.632370435e+00 -1.621375802e+00 2.78 -1.145123029e+00 -1.600261115e+00 -1.605096706e+00 2.80 -1.110048857e+00 -1.567494433e+00 -1.587078090e+00 2.82 -1.076192123e+00 -1.534235975e+00 -1.567497682e+00 2.84 -1.043624185e+00 -1.500561273e+00 -1.546467640e+00 2.86 -1.012390845e+00 -1.466577922e+00 -1.524205083e+00 2.88 -9.825150577e-01 -1.432393175e+00 -1.500912048e+00 2.90 -9.539998041e-01 -1.398087033e+00 -1.476776568e+00 2.92 -9.268310190e-01 -1.363739796e+00 -1.451972156e+00 2.94 -9.009805020e-01 -1.329433425e+00 -1.426657156e+00 2.96 -8.764087208e-01 -1.295248694e+00 -1.400974858e+00 2.98 -8.530674421e-01 -1.261266217e+00 -1.375053311e+00 3.00 -8.309020759e-01 -1.227577434e+00 -1.349005282e+00 3.02 -8.100386237e-01 -1.194432545e+00 -1.323298122e+00 3.04 -7.902318853e-01 -1.161728437e+00 -1.297642020e+00 3.06 -7.713709707e-01 -1.129502398e+00 -1.272010156e+00 3.08 -7.534047930e-01 -1.097842996e+00 -1.246480309e+00 3.10 -7.362817978e-01 -1.066833783e+00 -1.221112096e+00 3.12 -7.199508944e-01 -1.036556794e+00 -1.195950923e+00 3.14 -7.043621347e-01 -1.007177067e+00 -1.171029878e+00 3.16 -6.894669612e-01 -9.791686533e-01 -1.146371066e+00 3.18 -6.752195512e-01 -9.519311212e-01 -1.121989520e+00 3.20 -6.615823701e-01 -9.255386106e-01 -1.097893234e+00 3.22 -6.487568721e-01 -9.000496650e-01 -1.074085478e+00 3.24 -6.367384406e-01 -8.755105290e-01 -1.050603031e+00 3.26 -6.250866315e-01 -8.519747283e-01 -1.027435038e+00 3.28 -6.137677307e-01 -8.295284212e-01 -1.004538025e+00 3.30 -6.027679182e-01 -8.080782836e-01 -9.819147135e-01 3.32 -5.920707234e-01 -7.876234621e-01 -9.595804203e-01 3.34 -5.816573931e-01 -7.681532612e-01 -9.375357809e-01 3.36 -5.715072584e-01 -7.496482970e-01 -9.157799587e-01 3.38 -5.615980981e-01 -7.320816830e-01 -8.943244702e-01 3.40 -5.519064979e-01 -7.154202171e-01 -8.731834464e-01 3.42 -5.424082011e-01 -6.996255451e-01 -8.523735063e-01 3.44 -5.330784501e-01 -6.846552749e-01 -8.319134849e-01 3.46 -5.238932133e-01 -6.704640234e-01 -8.118240447e-01 3.48 -5.148440915e-01 -6.570043807e-01 -7.924346871e-01 3.50 -5.058860397e-01 -6.442277797e-01 -7.736305522e-01 3.52 -4.969958865e-01 -6.320852211e-01 -7.551570630e-01 3.54 -4.881514271e-01 -6.205279897e-01 -7.370565059e-01 3.56 -4.793317665e-01 -6.095083440e-01 -7.193675729e-01 3.58 -4.705173817e-01 -5.989797380e-01 -7.021246191e-01 3.60 -4.616904077e-01 -5.888972908e-01 -6.853577865e-01 3.62 -4.528348267e-01 -5.792180660e-01 -6.691454870e-01 3.64 -4.439366317e-01 -5.699012738e-01 -6.534488908e-01 3.66 -4.349839647e-01 -5.609084052e-01 -6.382846619e-01 3.68 -4.259672279e-01 -5.522099340e-01 -6.236660078e-01 3.70 -4.168791672e-01 -5.441434804e-01 -6.096016692e-01 3.72 -4.077144181e-01 -5.362205939e-01 -5.960941862e-01 3.74 -3.984926200e-01 -5.284244919e-01 -5.831449627e-01 3.76 -3.892082166e-01 -5.207400631e-01 -5.707513010e-01 3.78 -3.798394695e-01 -5.131526724e-01 -5.589056299e-01 3.80 -3.703925519e-01 -5.056482628e-01 -5.475969072e-01 3.82 -3.608755216e-01 -4.982134454e-01 -5.368109140e-01 3.84 -3.512983715e-01 -4.908355778e-01 -5.265305680e-01 3.86 -3.416729032e-01 -4.835028303e-01 -5.167362513e-01 3.88 -3.320125760e-01 -4.762042422e-01 -5.074061447e-01 3.90 -3.223323310e-01 -4.689556294e-01 -4.985165646e-01 3.92 -3.126483958e-01 -4.618605296e-01 -4.900422968e-01 3.94 -3.029780702e-01 -4.547485106e-01 -4.819569213e-01 3.96 -2.933394991e-01 -4.476265316e-01 -4.742331254e-01 3.98 -2.837514344e-01 -4.405260766e-01 -4.668430001e-01 4.00 -2.742329904e-01 -4.333862407e-01 -4.597583180e-01 4.02 -2.648033971e-01 -4.262066623e-01 -4.529507893e-01 4.04 -2.557321170e-01 -4.189874692e-01 -4.463922959e-01 4.06 -2.468284780e-01 -4.117292941e-01 -4.400550737e-01 4.08 -2.380279801e-01 -4.044332778e-01 -4.339118313e-01 4.10 -2.293527230e-01 -3.971010647e-01 -4.279363094e-01 4.12 -2.208233238e-01 -3.897347881e-01 -4.221029345e-01 4.14 -2.124587733e-01 -3.823370474e-01 -4.163871214e-01 4.16 -2.042763136e-01 -3.749108789e-01 -4.107653706e-01 4.18 -1.962913369e-01 -3.674597187e-01 -4.052153481e-01 4.20 -1.885173096e-01 -3.599873619e-01 -3.997159480e-01 4.22 -1.809657203e-01 -3.524979167e-01 -3.942473404e-01 4.24 -1.736460541e-01 -3.449957562e-01 -3.887910074e-01 4.26 -1.665657910e-01 -3.374854677e-01 -3.834274785e-01 4.28 -1.597304311e-01 -3.299718027e-01 -3.780981164e-01 4.30 -1.531433508e-01 -3.224596267e-01 -3.727051672e-01 4.32 -1.468064822e-01 -3.149538153e-01 -3.672397614e-01 4.34 -1.407197564e-01 -3.074593755e-01 -3.616938592e-01 4.36 -1.348814345e-01 -2.999812467e-01 -3.560602892e-01 4.38 -1.292882388e-01 -2.925242969e-01 -3.503327838e-01 4.40 -1.239354909e-01 -2.850933023e-01 -3.445060110e-01 4.42 -1.188172591e-01 -2.776929203e-01 -3.385756015e-01 4.44 -1.139265141e-01 -2.703276676e-01 -3.325381707e-01 4.46 -1.092552887e-01 -2.630019055e-01 -3.263913377e-01 4.48 -1.047948400e-01 -2.557198299e-01 -3.201337373e-01 4.50 -1.005358103e-01 -2.484856909e-01 -3.137653628e-01 4.52 -9.646838519e-02 -2.414986886e-01 -3.075799094e-01 4.54 -9.258244558e-02 -2.345425548e-01 -3.012491296e-01 4.56 -8.886771274e-02 -2.276227423e-01 -2.947791574e-01 4.58 -8.531388367e-02 -2.207453929e-01 -2.881927208e-01 4.60 -8.191075572e-02 -2.139158797e-01 -2.814901243e-01 4.62 -7.864833939e-02 -2.071392875e-01 -2.746675816e-01 4.64 -7.551695824e-02 -2.004204530e-01 -2.677348043e-01 4.66 -7.250733554e-02 -1.937639989e-01 -2.607020644e-01 4.68 -6.961066716e-02 -1.871743676e-01 -2.535801715e-01 4.70 -6.681868099e-02 -1.806558531e-01 -2.463804419e-01 4.72 -6.412368277e-02 -1.742126301e-01 -2.391146617e-01 4.74 -6.151858916e-02 -1.678487804e-01 -2.317950416e-01 4.76 -5.899694830e-02 -1.615683152e-01 -2.244341666e-01 4.78 -5.655294902e-02 -1.553751935e-01 -2.170449389e-01 4.80 -5.418141937e-02 -1.492733356e-01 -2.096405160e-01 4.82 -5.187781559e-02 -1.432666326e-01 -2.022342442e-01 4.84 -4.963820267e-02 -1.373589501e-01 -1.948395876e-01 4.86 -4.745922749e-02 -1.315541276e-01 -1.874700549e-01 4.88 -4.533808586e-02 -1.258559731e-01 -1.801391236e-01 4.90 -4.327248445e-02 -1.202682531e-01 -1.728601623e-01 4.92 -4.140032581e-02 -1.147946785e-01 -1.656463540e-01 4.94 -3.961780263e-02 -1.094388872e-01 -1.585106180e-01 4.96 -3.785778999e-02 -1.042044225e-01 -1.514655350e-01 4.98 -3.612334351e-02 -9.909473140e-02 -1.445232697e-01 5.00 -3.441739729e-02 -9.411307164e-02 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