# 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 = IdNa3 # 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 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 5.240481655e+03 nan nan 1.22 4.467229068e+03 nan nan 1.24 3.817994454e+03 nan nan 1.26 3.271347733e+03 nan nan 1.28 2.809823392e+03 nan nan 1.30 2.419122285e+03 5.591992180e+03 nan 1.32 2.087504421e+03 nan nan 1.34 1.805304332e+03 nan nan 1.36 1.564563575e+03 3.617065606e+03 nan 1.38 1.358735407e+03 3.141523948e+03 4.000480379e+03 1.40 1.182293056e+03 2.733986521e+03 3.482122957e+03 1.42 1.030717733e+03 2.384070084e+03 3.036984232e+03 1.44 9.002402375e+02 2.082905277e+03 2.653850515e+03 1.46 7.876808082e+02 1.823104173e+03 2.323495427e+03 1.48 6.903639852e+02 1.598638121e+03 2.037914125e+03 1.50 6.060595799e+02 1.404195225e+03 1.790601373e+03 1.52 5.328705455e+02 1.235441177e+03 1.575954532e+03 1.54 4.692210951e+02 1.088797006e+03 1.389424000e+03 1.56 4.137585967e+02 9.610323106e+02 1.226916013e+03 1.58 3.653815893e+02 8.495255221e+02 1.085136088e+03 1.60 3.230775303e+02 7.520644133e+02 9.612066251e+02 1.62 2.860265912e+02 6.667099752e+02 8.526501309e+02 1.64 2.535356355e+02 5.918311722e+02 7.574246069e+02 1.66 2.249822467e+02 5.260563228e+02 6.737440024e+02 1.68 1.998566647e+02 4.682275991e+02 6.000932566e+02 1.70 1.777150657e+02 4.172484002e+02 5.352248320e+02 1.72 1.581688150e+02 3.722404982e+02 4.779466502e+02 1.74 1.408935086e+02 3.324512445e+02 4.272976989e+02 1.76 1.256172174e+02 2.972435151e+02 3.824754098e+02 1.78 1.120729272e+02 2.660308932e+02 3.427353804e+02 1.80 1.000495369e+02 2.383178625e+02 3.074410007e+02 1.82 8.936487018e+01 2.136807733e+02 2.760554830e+02 1.84 7.985620133e+01 1.917539360e+02 2.481238310e+02 1.86 7.138178118e+01 1.722229518e+02 2.232145095e+02 1.88 6.382107729e+01 1.547939120e+02 2.009748140e+02 1.90 5.706765623e+01 1.392221270e+02 1.810959367e+02 1.92 5.102874373e+01 1.252920186e+02 1.633163350e+02 1.94 4.562117591e+01 1.128174348e+02 1.473887063e+02 1.96 4.077401748e+01 1.016337110e+02 1.330994505e+02 1.98 3.642476004e+01 9.160470508e+01 1.202660070e+02 2.00 3.252016928e+01 8.259964181e+01 1.087276194e+02 2.02 2.901217420e+01 7.450146857e+01 9.835147254e+01 2.04 2.585664439e+01 6.721275326e+01 8.900362066e+01 2.06 2.301609784e+01 6.064649623e+01 8.057111467e+01 2.08 2.045747320e+01 5.472569920e+01 7.295781832e+01 2.10 1.815009962e+01 4.938256984e+01 6.607766601e+01 2.12 1.607157878e+01 4.455854588e+01 5.985437357e+01 2.14 1.419726775e+01 4.020049178e+01 5.422305860e+01 2.16 1.250634948e+01 3.625646545e+01 4.912085788e+01 2.18 1.098036927e+01 3.268341973e+01 4.449427413e+01 2.20 9.603049076e+00 2.944478568e+01 4.029640880e+01 2.22 8.359510863e+00 2.650714573e+01 3.648453859e+01 2.24 7.236945396e+00 2.384005800e+01 3.302116125e+01 2.26 6.224165689e+00 2.141724981e+01 2.987360056e+01 2.28 5.309658695e+00 1.921524898e+01 2.701248339e+01 2.30 4.483699843e+00 1.721319364e+01 2.440806183e+01 2.32 3.738034796e+00 1.539181397e+01 2.203616154e+01 2.34 3.065086365e+00 1.373363049e+01 1.987492143e+01 2.36 2.457990609e+00 1.222304297e+01 1.790545340e+01 2.38 1.910152495e+00 1.084640762e+01 1.610955578e+01 2.40 1.416502103e+00 9.591489271e+00 1.447126670e+01 2.42 9.723790172e-01 8.447298667e+00 1.297619636e+01 2.44 5.727244277e-01 7.403948052e+00 1.161333660e+01 2.46 2.126986916e-01 6.452523626e+00 1.036795320e+01 2.48 -1.106835681e-01 5.585002955e+00 9.230085801e+00 2.50 -4.004784869e-01 4.794187100e+00 8.190225932e+00 2.52 -6.597552254e-01 4.072985441e+00 7.238471965e+00 2.54 -8.912942671e-01 3.416241005e+00 6.368228830e+00 2.56 -1.097620733e+00 2.818078201e+00 5.572529217e+00 2.58 -1.281030191e+00 2.273554906e+00 4.845050373e+00 2.60 -1.443716067e+00 1.777521136e+00 4.179548439e+00 2.62 -1.587415342e+00 1.326157952e+00 3.570702050e+00 2.64 -1.713874896e+00 9.158649759e-01 3.013816286e+00 2.66 -1.824715680e+00 5.431089964e-01 2.504404300e+00 2.68 -1.921378121e+00 2.047803346e-01 2.038419081e+00 2.70 -2.005172099e+00 -1.020339144e-01 1.612243966e+00 2.72 -2.077283256e+00 -3.799926021e-01 1.222597239e+00 2.74 -2.138799281e+00 -6.315224723e-01 8.664985940e-01 2.76 -2.190754430e+00 -8.588380246e-01 5.412384946e-01 2.78 -2.234102234e+00 -1.063959612e+00 2.443502601e-01 2.80 -2.269505438e+00 -1.248779438e+00 -2.641526358e-02 2.82 -2.297709695e+00 -1.415290646e+00 -2.730877338e-01 2.84 -2.319389961e+00 -1.564567887e+00 -4.975754283e-01 2.86 -2.335156822e+00 -1.698026876e+00 -7.016055093e-01 2.88 -2.345540141e+00 -1.816872665e+00 -8.867385825e-01 2.90 -2.351171319e+00 -1.922374850e+00 -1.054639323e+00 2.92 -2.352456740e+00 -2.015585771e+00 -1.206500137e+00 2.94 -2.349698996e+00 -2.098267902e+00 -1.343415341e+00 2.96 -2.343273588e+00 -2.170511499e+00 -1.466640507e+00 2.98 -2.333518986e+00 -2.233046731e+00 -1.577297218e+00 3.00 -2.320740323e+00 -2.286649143e+00 -1.676386518e+00 3.02 -2.305212754e+00 -2.332027500e+00 -1.764801603e+00 3.04 -2.287184492e+00 -2.369833106e+00 -1.843331661e+00 3.06 -2.266879549e+00 -2.400665448e+00 -1.912780039e+00 3.08 -2.244500217e+00 -2.425077172e+00 -1.973888491e+00 3.10 -2.220229311e+00 -2.443578448e+00 -2.027339896e+00 3.12 -2.194566256e+00 -2.456640782e+00 -2.073763242e+00 3.14 -2.167339299e+00 -2.464700340e+00 -2.113736700e+00 3.16 -2.138601857e+00 -2.468160846e+00 -2.147790502e+00 3.18 -2.108487582e+00 -2.467431574e+00 -2.176409708e+00 3.20 -2.077120572e+00 -2.462856434e+00 -2.200036914e+00 3.22 -2.044612664e+00 -2.454701082e+00 -2.219074960e+00 3.24 -2.011120895e+00 -2.443315820e+00 -2.234382161e+00 3.26 -1.976754416e+00 -2.428966828e+00 -2.246216932e+00 3.28 -1.941510687e+00 -2.411854321e+00 -2.254274720e+00 3.30 -1.905470229e+00 -2.392218830e+00 -2.258857034e+00 3.32 -1.868714433e+00 -2.370284369e+00 -2.260220032e+00 3.34 -1.831320319e+00 -2.346255426e+00 -2.258625698e+00 3.36 -1.793363231e+00 -2.320314822e+00 -2.254299148e+00 3.38 -1.754915150e+00 -2.292723716e+00 -2.247437160e+00 3.40 -1.716046333e+00 -2.263734556e+00 -2.238218420e+00 3.42 -1.676825807e+00 -2.233254951e+00 -2.226805987e+00 3.44 -1.637321720e+00 -2.201430641e+00 -2.213349544e+00 3.46 -1.597696242e+00 -2.168397990e+00 -2.197987394e+00 3.48 -1.558076625e+00 -2.134310259e+00 -2.180848215e+00 3.50 -1.518316898e+00 -2.099266156e+00 -2.162052557e+00 3.52 -1.478492879e+00 -2.063358547e+00 -2.141714112e+00 3.54 -1.438677799e+00 -2.026694840e+00 -2.119940738e+00 3.56 -1.398942206e+00 -1.989374495e+00 -2.096835291e+00 3.58 -1.359353812e+00 -1.951490838e+00 -2.072496254e+00 3.60 -1.319977300e+00 -1.913133073e+00 -2.047018213e+00 3.62 -1.280874110e+00 -1.874386808e+00 -2.020492188e+00 3.64 -1.242102232e+00 -1.835334465e+00 -1.993005854e+00 3.66 -1.203716003e+00 -1.796055570e+00 -1.964643668e+00 3.68 -1.165828963e+00 -1.756626921e+00 -1.935611185e+00 3.70 -1.128418668e+00 -1.717122666e+00 -1.905845860e+00 3.72 -1.091518214e+00 -1.677613947e+00 -1.875408864e+00 3.74 -1.055169477e+00 -1.638169715e+00 -1.844509327e+00 3.76 -1.019409713e+00 -1.598855976e+00 -1.813186772e+00 3.78 -9.842715873e-01 -1.559735426e+00 -1.781366712e+00 3.80 -9.497835406e-01 -1.520867442e+00 -1.749122799e+00 3.82 -9.159749838e-01 -1.482307855e+00 -1.716523636e+00 3.84 -8.828670311e-01 -1.444108719e+00 -1.683640524e+00 3.86 -8.504701329e-01 -1.406318116e+00 -1.650526321e+00 3.88 -8.187986913e-01 -1.368979436e+00 -1.617233821e+00 3.90 -7.878642832e-01 -1.332132209e+00 -1.583814602e+00 3.92 -7.576759572e-01 -1.295812584e+00 -1.550324650e+00 3.94 -7.282405172e-01 -1.260051430e+00 -1.516802614e+00 3.96 -6.995627882e-01 -1.224909216e+00 -1.483286924e+00 3.98 -6.716452095e-01 -1.190513565e+00 -1.449816455e+00 4.00 -6.444899829e-01 -1.156708609e+00 -1.416427556e+00 4.02 -6.180974577e-01 -1.123513961e+00 -1.383154291e+00 4.04 -5.924666756e-01 -1.090944789e+00 -1.350028660e+00 4.06 -5.675946595e-01 -1.059012177e+00 -1.317077552e+00 4.08 -5.434790976e-01 -1.027723491e+00 -1.284331646e+00 4.10 -5.201166974e-01 -9.970827788e-01 -1.251819700e+00 4.12 -4.975027896e-01 -9.670911652e-01 -1.219567235e+00 4.14 -4.756319213e-01 -9.377472498e-01 -1.187598551e+00 4.16 -4.544978731e-01 -9.090474942e-01 -1.155936828e+00 4.18 -4.340936640e-01 -8.809865930e-01 -1.124604201e+00 4.20 -4.144115488e-01 -8.535578213e-01 -1.093621823e+00 4.22 -3.954430100e-01 -8.267533545e-01 -1.063009897e+00 4.24 -3.772260288e-01 -8.005645563e-01 -1.032787695e+00 4.26 -3.597275283e-01 -7.749822331e-01 -1.002973558e+00 4.28 -3.428957528e-01 -7.499968533e-01 -9.735848864e-01 4.30 -3.267220553e-01 -7.255987308e-01 -9.446373179e-01 4.32 -3.111965254e-01 -7.017781746e-01 -9.161471485e-01 4.34 -2.963080604e-01 -6.785256054e-01 -8.881287552e-01 4.36 -2.820444420e-01 -6.558316422e-01 -8.605953869e-01 4.38 -2.683924168e-01 -6.336879049e-01 -8.335591423e-01 4.40 -2.553377818e-01 -6.120850092e-01 -8.070309212e-01 4.42 -2.428654720e-01 -5.910140612e-01 -7.810203789e-01 4.44 -2.309596520e-01 -5.704668628e-01 -7.555358869e-01 4.46 -2.196038089e-01 -5.504355023e-01 -7.305845024e-01 4.48 -2.087808472e-01 -5.309123279e-01 -7.061719469e-01 4.50 -1.984731836e-01 -5.119766193e-01 -6.823025966e-01 4.52 -1.886628427e-01 -4.935462881e-01 -6.589794849e-01 4.54 -1.793315508e-01 -4.755806328e-01 -6.362043174e-01 4.56 -1.704608293e-01 -4.580760366e-01 -6.139775007e-01 4.58 -1.620320853e-01 -4.410342776e-01 -5.923449406e-01 4.60 -1.540266990e-01 -4.244456657e-01 -5.712820493e-01 4.62 -1.464261085e-01 -4.083055375e-01 -5.507488290e-01 4.64 -1.392118897e-01 -3.926089922e-01 -5.307427582e-01 4.66 -1.323658322e-01 -3.773507525e-01 -5.112601287e-01 4.68 -1.258696765e-01 -3.625251961e-01 -4.922961551e-01 4.70 -1.197056480e-01 -3.481263852e-01 -4.738450887e-01 4.72 -1.138572319e-01 -3.341480975e-01 -4.559003335e-01 4.74 -1.083077103e-01 -3.205838561e-01 -4.384545633e-01 4.76 -1.030408762e-01 -3.074269596e-01 -4.214998375e-01 4.78 -9.804107460e-02 -2.946705108e-01 -4.050277132e-01 4.80 -9.329323724e-02 -2.823074457e-01 -3.890293543e-01 4.82 -8.878291127e-02 -2.703305609e-01 -3.734956331e-01 4.84 -8.449628155e-02 -2.587325403e-01 -3.584172265e-01 4.86 -8.042038263e-02 -2.476017750e-01 -3.437847027e-01 4.88 -7.654252251e-02 -2.368637663e-01 -3.295886005e-01 4.90 -7.285082572e-02 -2.264660208e-01 -3.158194985e-01 4.92 -6.933414465e-02 -2.164027048e-01 -3.024680751e-01 4.94 -6.598199621e-02 -2.066678346e-01 -2.895251588e-01 4.96 -6.278455271e-02 -1.972550079e-01 -2.769817694e-01 4.98 -5.973262870e-02 -1.881570565e-01 -2.648291492e-01 5.00 -5.681766422e-02 -1.793691679e-01 -2.530587864e-01 5.02 -5.423119582e-02 -1.708849980e-01 -2.416624295e-01 5.04 -5.180760656e-02 -1.626981717e-01 -2.306320951e-01 5.06 -4.946841284e-02 -1.548023006e-01 -2.199611794e-01 5.08 -4.721041038e-02 -1.471909970e-01 -2.096410491e-01 5.10 -4.503063303e-02 -1.398578875e-01 -1.996643925e-01 5.12 -4.292634065e-02 -1.327966229e-01 -1.900242677e-01 5.14 -4.089500556e-02 -1.260008883e-01 -1.807139503e-01 5.16 -3.893429803e-02 -1.194644092e-01 -1.717269128e-01 5.18 -3.704207101e-02 -1.131809582e-01 -1.630578241e-01 5.20 -3.521634440e-02 -1.071443586e-01 -1.547498222e-01 5.22 -3.345528909e-02 -1.013484878e-01 -1.467367196e-01 5.24 -3.175721110e-02 -9.578727924e-02 -1.390141840e-01 5.26 -3.012053585e-02 -9.045472324e-02 -1.315774653e-01 5.28 -2.856643216e-02 -8.534486739e-02 -1.244218900e-01 5.30 -2.713720982e-02 -8.045181613e-02 -1.175426030e-01 5.32 -2.575170331e-02 -7.576972998e-02 -1.109346215e-01 5.34 -2.441028482e-02 -7.129282443e-02 -1.045928478e-01 5.36 -2.311321385e-02 -6.701536860e-02 -9.851206695e-02 5.38 -2.186063867e-02 -6.293168397e-02 -9.268694659e-02 5.40 -2.065259842e-02 -5.903614307e-02 -8.711203745e-02 5.42 -1.948902566e-02 -5.532316835e-02 -8.178177545e-02 5.44 -1.836974944e-02 -5.178723139e-02 -7.669048502e-02 5.46 -1.729449876e-02 -4.842285228e-02 -7.183238372e-02 5.48 -1.626290655e-02 -4.522459948e-02 -6.720158805e-02 5.50 -1.527451400e-02 -4.218709008e-02 -6.279212052e-02 5.52 -1.432877515e-02 -3.930499045e-02 -5.859791776e-02 5.54 -1.342506192e-02 -3.657301740e-02 -5.461283966e-02 5.56 -1.256266934e-02 -3.398593981e-02 -5.083067945e-02 5.58 -1.174082099e-02 -3.153858063e-02 -4.724517463e-02 5.60 -1.095867462e-02 -2.926988752e-02 -4.390011519e-02 5.62 -1.021532792e-02 -2.728448328e-02 -4.092236497e-02 5.64 -9.509824399e-03 -2.540018839e-02 -3.809622216e-02 5.66 -8.841159234e-03 -2.361428258e-02 -3.541761427e-02 5.68 -8.208285203e-03 -2.192396892e-02 -3.288235297e-02 5.70 -7.610118545e-03 -2.032635282e-02 -3.048610270e-02 5.72 -7.045544753e-03 -1.881845755e-02 -2.822440403e-02 5.74 -6.513424258e-03 -1.739726087e-02 -2.609240685e-02 5.76 -6.012597974e-03 -1.605977555e-02 -2.408574539e-02 5.78 -5.541892674e-03 -1.480271457e-02 -2.219977925e-02 5.80 -5.100126161e-03 -1.362292296e-02 -2.042977186e-02 5.82 -4.686112214e-03 -1.251723479e-02 -1.877097041e-02 5.84 -4.298665302e-03 -1.148248574e-02 -1.721862466e-02 5.86 -3.936605016e-03 -1.051552503e-02 -1.576800482e-02 5.88 -3.598760243e-03 -9.613226519e-03 -1.441441822e-02 5.90 -3.283973029e-03 -8.772499083e-03 -1.315322485e-02 5.92 -2.991102162e-03 -7.990296159e-03 -1.197985173e-02 5.94 -2.719105820e-03 -7.263624503e-03 -1.088980600e-02 5.96 -2.466821466e-03 -6.589552109e-03 -9.878686821e-03 5.98 -2.233145152e-03 -5.965215308e-03 -8.942195989e-03 6.00 -2.017034163e-03 -5.387825042e-03 -8.076147382e-03