# 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 = Br2FLi # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 2.422966739e+05 2.422966739e+05 1.24 1.911993719e+05 1.911993719e+05 1.26 1.514261640e+05 1.514261640e+05 1.28 1.203479539e+05 1.203479539e+05 1.30 9.597306361e+04 9.597306361e+04 1.32 7.678639168e+04 7.678639168e+04 1.34 6.163100712e+04 6.163100712e+04 1.36 4.961932086e+04 4.961932086e+04 1.38 4.006804712e+04 4.006804712e+04 1.40 3.244907993e+04 3.244907993e+04 1.42 2.635276215e+04 2.635276215e+04 1.44 2.146018992e+04 2.146018992e+04 1.46 1.752242777e+04 1.752242777e+04 1.48 1.434424354e+04 1.434424354e+04 1.50 1.177205952e+04 1.177205952e+04 1.52 9.684858717e+03 9.684858717e+03 1.54 7.986861725e+03 7.986861725e+03 1.56 6.602038444e+03 6.602038444e+03 1.58 5.469840858e+03 5.469840858e+03 1.60 4.542001093e+03 4.542001093e+03 1.62 3.779902339e+03 3.779902339e+03 1.64 3.152525092e+03 3.152525092e+03 1.66 2.634923694e+03 2.634923694e+03 1.68 2.206959605e+03 2.206959605e+03 1.70 1.852353254e+03 1.852353254e+03 1.72 1.557951126e+03 1.557951126e+03 1.74 1.313040616e+03 1.313040616e+03 1.76 1.108899331e+03 1.108899331e+03 1.78 9.384109306e+02 9.384109306e+02 1.80 7.957547657e+02 7.957547657e+02 1.82 6.761449858e+02 6.761449858e+02 1.84 5.756917696e+02 5.756917696e+02 1.86 4.911731932e+02 4.911731932e+02 1.88 4.199336830e+02 4.199336830e+02 1.90 3.597773008e+02 3.597773008e+02 1.92 3.088917554e+02 3.088917554e+02 1.94 2.657729713e+02 2.657729713e+02 1.96 2.291714886e+02 2.291714886e+02 1.98 1.980432634e+02 1.980432634e+02 2.00 1.715263777e+02 1.715263777e+02 2.02 1.488989615e+02 1.488989615e+02 2.04 1.295562752e+02 1.295562752e+02 2.06 1.129902828e+02 1.129902828e+02 2.08 9.877713557e+01 9.877713557e+01 2.10 8.656006838e+01 8.656006838e+01 2.12 7.603452380e+01 7.603452380e+01 2.14 6.695110884e+01 6.695110884e+01 2.16 5.909616352e+01 5.909616352e+01 2.18 5.228867413e+01 5.228867413e+01 2.20 4.637474579e+01 4.637474579e+01 2.22 4.122849479e+01 4.122849479e+01 2.24 3.673988586e+01 3.673988586e+01 2.26 3.281562196e+01 3.281562196e+01 2.28 2.937632973e+01 2.937632973e+01 2.30 2.635469294e+01 2.635469294e+01 2.32 2.369339077e+01 2.369339077e+01 2.34 2.134360417e+01 2.134360417e+01 2.36 1.926370959e+01 1.926370959e+01 2.38 1.741818188e+01 1.741818188e+01 2.40 1.577666553e+01 1.577666553e+01 2.42 1.431313646e+01 1.431313646e+01 2.44 1.300482409e+01 1.300482409e+01 2.46 1.183267628e+01 1.183267628e+01 2.48 1.078051818e+01 1.078051818e+01 2.50 9.833380257e+00 9.833380257e+00 2.52 8.980254749e+00 8.980254749e+00 2.54 8.210374552e+00 8.210374552e+00 2.56 7.514315071e+00 7.514315071e+00 2.58 6.883423668e+00 6.883423668e+00 2.60 6.311334790e+00 6.311334790e+00 2.62 5.791653945e+00 5.791653945e+00 2.64 5.318862637e+00 5.318862637e+00 2.66 4.888132260e+00 4.888132260e+00 2.68 4.494535520e+00 4.494535520e+00 2.70 4.135008992e+00 4.135008992e+00 2.72 3.805989198e+00 3.805989198e+00 2.74 3.504256995e+00 3.504256995e+00 2.76 3.227263520e+00 3.227263520e+00 2.78 2.972523493e+00 2.972523493e+00 2.80 2.737803364e+00 2.737803364e+00 2.82 2.521103490e+00 2.521103490e+00 2.84 2.320632300e+00 2.320632300e+00 2.86 2.134785918e+00 2.134785918e+00 2.88 1.962130650e+00 1.962130650e+00 2.90 1.801387705e+00 1.801387705e+00 2.92 1.651419626e+00 1.651419626e+00 2.94 1.511218293e+00 1.511218293e+00 2.96 1.379703230e+00 1.379703230e+00 2.98 1.256073274e+00 1.256073274e+00 3.00 1.139836160e+00 1.139836160e+00 3.02 1.030503868e+00 1.030503868e+00 3.04 9.275317912e-01 9.275317912e-01 3.06 8.304504605e-01 8.304504605e-01 3.08 7.388578749e-01 7.388578749e-01 3.10 6.524013375e-01 6.524013375e-01 3.12 5.707767540e-01 5.707767540e-01 3.14 4.937183493e-01 4.937183493e-01 3.16 4.209918145e-01 4.209918145e-01 3.18 3.523881359e-01 3.523881359e-01 3.20 2.877181355e-01 2.877181355e-01 3.22 2.267650591e-01 2.267650591e-01 3.24 1.694085865e-01 1.694085865e-01 3.26 1.155031479e-01 1.155031479e-01 3.28 6.489702238e-02 6.489702238e-02 3.30 1.744188237e-02 1.744188237e-02 3.32 -2.700867782e-02 -2.700867782e-02 3.34 -6.860009705e-02 -6.860009705e-02 3.36 -1.074773624e-01 -1.074773624e-01 3.38 -1.442553654e-01 -1.442553654e-01 3.40 -1.785410433e-01 -1.785410433e-01 3.42 -2.104391847e-01 -2.104391847e-01 3.44 -2.401721467e-01 -2.401721467e-01 3.46 -2.679290737e-01 -2.679290737e-01 3.48 -2.937290254e-01 -2.937290254e-01 3.50 -3.177240480e-01 -3.177240480e-01 3.52 -3.400573982e-01 -3.400573982e-01 3.54 -3.608633604e-01 -3.608633604e-01 3.56 -3.802670768e-01 -3.802670768e-01 3.58 -3.983844123e-01 -3.983844123e-01 3.60 -4.153218728e-01 -4.153218728e-01 3.62 -4.311765936e-01 -4.311765936e-01 3.64 -4.460364081e-01 -4.460364081e-01 3.66 -4.599800047e-01 -4.599800047e-01 3.68 -4.730794381e-01 -4.730794381e-01 3.70 -4.855197200e-01 -4.855197200e-01 3.72 -4.972821099e-01 -4.972821099e-01 3.74 -5.083394228e-01 -5.083394228e-01 3.76 -5.187129640e-01 -5.187129640e-01 3.78 -5.284406253e-01 -5.284406253e-01 3.80 -5.375535946e-01 -5.375535946e-01 3.82 -5.460771244e-01 -5.460771244e-01 3.84 -5.540313010e-01 -5.540313010e-01 3.86 -5.614317996e-01 -5.614317996e-01 3.88 -5.682973243e-01 -5.682973243e-01 3.90 -5.746814872e-01 -5.746814872e-01 3.92 -5.805673919e-01 -5.805673919e-01 3.94 -5.859187343e-01 -5.859187343e-01 3.96 -5.907406653e-01 -5.907406653e-01 3.98 -5.950373703e-01 -5.950373703e-01 4.00 -5.988124577e-01 -5.988124577e-01 4.02 -6.020692917e-01 -6.020692917e-01 4.04 -6.048112610e-01 -6.048112610e-01 4.06 -6.070419885e-01 -6.070419885e-01 4.08 -6.087654871e-01 -6.087654871e-01 4.10 -6.099862677e-01 -6.099862677e-01 4.12 -6.107094048e-01 -6.107094048e-01 4.14 -6.109405685e-01 -6.109405685e-01 4.16 -6.106860272e-01 -6.106860272e-01 4.18 -6.099526289e-01 -6.099526289e-01 4.20 -6.087477662e-01 -6.087477662e-01 4.22 -6.072384666e-01 -6.072384666e-01 4.24 -6.052889243e-01 -6.052889243e-01 4.26 -6.028538017e-01 -6.028538017e-01 4.28 -5.999490481e-01 -5.999490481e-01 4.30 -5.965898804e-01 -5.965898804e-01 4.32 -5.927908633e-01 -5.927908633e-01 4.34 -5.885656724e-01 -5.885656724e-01 4.36 -5.839280597e-01 -5.839280597e-01 4.38 -5.788912411e-01 -5.788912411e-01 4.40 -5.734679658e-01 -5.734679658e-01 4.42 -5.676707265e-01 -5.676707265e-01 4.44 -5.615118350e-01 -5.615118350e-01 4.46 -5.550034945e-01 -5.550034945e-01 4.48 -5.481578688e-01 -5.481578688e-01 4.50 -5.409871485e-01 -5.409871485e-01 4.52 -5.335036125e-01 -5.335036125e-01 4.54 -5.257196844e-01 -5.257196844e-01 4.56 -5.176479845e-01 -5.176479845e-01 4.58 -5.093013747e-01 -5.093013747e-01 4.60 -5.006929980e-01 -5.006929980e-01 4.62 -4.918363106e-01 -4.918363106e-01 4.64 -4.827451072e-01 -4.827451072e-01 4.66 -4.734335381e-01 -4.734335381e-01 4.68 -4.639161201e-01 -4.639161201e-01 4.70 -4.542077382e-01 -4.542077382e-01 4.72 -4.443245113e-01 -4.443245113e-01 4.74 -4.342810976e-01 -4.342810976e-01 4.76 -4.240959282e-01 -4.240959282e-01 4.78 -4.138048040e-01 -4.138048040e-01 4.80 -4.033978348e-01 -4.033978348e-01 4.82 -3.928923417e-01 -3.928923417e-01 4.84 -3.823057567e-01 -3.823057567e-01 4.86 -3.716555788e-01 -3.716555788e-01 4.88 -3.609593259e-01 -3.609593259e-01 4.90 -3.502344821e-01 -3.502344821e-01 4.92 -3.394984424e-01 -3.394984424e-01 4.94 -3.287684544e-01 -3.287684544e-01 4.96 -3.180615582e-01 -3.180615582e-01 4.98 -3.073945267e-01 -3.073945267e-01 5.00 -2.967838041e-01 -2.967838041e-01 5.02 -2.862454471e-01 -2.862454471e-01 5.04 -2.757950664e-01 -2.757950664e-01 5.06 -2.654477710e-01 -2.654477710e-01 5.08 -2.552181148e-01 -2.552181148e-01 5.10 -2.451200477e-01 -2.451200477e-01 5.12 -2.351668694e-01 -2.351668694e-01 5.14 -2.253711880e-01 -2.253711880e-01 5.16 -2.157448835e-01 -2.157448835e-01 5.18 -2.062990754e-01 -2.062990754e-01 5.20 -1.970440959e-01 -1.970440959e-01 5.22 -1.879894680e-01 -1.879894680e-01 5.24 -1.791438889e-01 -1.791438889e-01 5.26 -1.705152179e-01 -1.705152179e-01 5.28 -1.621104699e-01 -1.621104699e-01 5.30 -1.539358138e-01 -1.539358138e-01 5.32 -1.459965746e-01 -1.459965746e-01 5.34 -1.382972412e-01 -1.382972412e-01 5.36 -1.308414771e-01 -1.308414771e-01 5.38 -1.236321360e-01 -1.236321360e-01 5.40 -1.166712806e-01 -1.166712806e-01 5.42 -1.099602040e-01 -1.099602040e-01 5.44 -1.034994552e-01 -1.034994552e-01 5.46 -9.728886674e-02 -9.728886674e-02 5.48 -9.132758399e-02 -9.132758399e-02 5.50 -8.561409770e-02 -8.561409770e-02 5.52 -8.014627737e-02 -8.014627737e-02 5.54 -7.492140647e-02 -7.492140647e-02 5.56 -6.993621867e-02 -6.993621867e-02 5.58 -6.518693513e-02 -6.518693513e-02 5.60 -6.066930240e-02 -6.066930240e-02 5.62 -5.637863077e-02 -5.637863077e-02 5.64 -5.230983288e-02 -5.230983288e-02 5.66 -4.845746240e-02 -4.845746240e-02 5.68 -4.481575246e-02 -4.481575246e-02 5.70 -4.137865387e-02 -4.137865387e-02 5.72 -3.813987269e-02 -3.813987269e-02 5.74 -3.509290723e-02 -3.509290723e-02 5.76 -3.223108420e-02 -3.223108420e-02 5.78 -2.954759386e-02 -2.954759386e-02 5.80 -2.703552414e-02 -2.703552414e-02 5.82 -2.468789342e-02 -2.468789342e-02 5.84 -2.249768208e-02 -2.249768208e-02 5.86 -2.045786256e-02 -2.045786256e-02 5.88 -1.856142780e-02 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