# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Kumar-P-Ludhwani-M-M-Das-S-et-al--Fe-H # implementation = 2023--Kumar-P--Fe-H--LAMMPS--ipr1 # composition = FeH3 # 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 2023-04-28 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 8.514716982e+01 nan nan 0.88 7.628268994e+01 nan nan 0.90 6.833897994e+01 nan nan 0.92 6.123332374e+01 nan nan 0.94 5.485929696e+01 nan nan 0.96 4.910666524e+01 7.659079723e+01 8.849677229e+01 0.98 4.389011451e+01 6.928785294e+01 8.045460278e+01 1.00 3.914015270e+01 6.258429803e+01 7.314389117e+01 1.02 3.480982640e+01 5.643816821e+01 6.648214968e+01 1.04 3.086462442e+01 5.083660420e+01 6.039966609e+01 1.06 2.728528995e+01 4.575454775e+01 5.483302362e+01 1.08 2.406321300e+01 4.114703248e+01 4.973887746e+01 1.10 2.118518643e+01 3.697297786e+01 4.507593071e+01 1.12 1.862300733e+01 3.319386250e+01 4.079776209e+01 1.14 1.634047934e+01 2.976619929e+01 3.687705321e+01 1.16 1.429676800e+01 2.664033798e+01 3.329175839e+01 1.18 1.246045267e+01 2.377497990e+01 3.001840358e+01 1.20 1.080172407e+01 2.114865070e+01 2.702878990e+01 1.22 9.296020163e+00 1.873632056e+01 2.429566025e+01 1.24 7.923153593e+00 1.653022361e+01 2.179385623e+01 1.26 6.662521926e+00 1.452520847e+01 1.950633285e+01 1.28 5.500389831e+00 1.271089364e+01 1.741502990e+01 1.30 4.437998004e+00 1.107409106e+01 1.550000374e+01 1.32 3.476382762e+00 9.603824863e+00 1.373997411e+01 1.34 2.614341892e+00 8.289708895e+00 1.211461536e+01 1.36 1.846960039e+00 7.115770755e+00 1.061084837e+01 1.38 1.166713029e+00 6.056108036e+00 9.227602116e+00 1.40 5.662942026e-01 5.094597232e+00 7.960833046e+00 1.42 4.009109669e-02 4.218758436e+00 6.793913713e+00 1.44 -4.167810366e-01 3.418717249e+00 5.721071774e+00 1.46 -8.090946701e-01 2.687136215e+00 4.737756629e+00 1.48 -1.143371044e+00 2.017649918e+00 3.839718330e+00 1.50 -1.427467116e+00 1.405028302e+00 3.023055488e+00 1.52 -1.669088768e+00 8.458855013e-01 2.283966112e+00 1.54 -1.873222474e+00 3.402323660e-01 1.619097189e+00 1.56 -2.044808187e+00 -1.134486453e-01 1.023286846e+00 1.58 -2.187543791e+00 -5.185249047e-01 4.915229131e-01 1.60 -2.303578635e+00 -8.791776189e-01 1.913488246e-02 1.62 -2.394735624e+00 -1.198989638e+00 -3.985922940e-01 1.64 -2.461545671e+00 -1.480657308e+00 -7.658515585e-01 1.66 -2.504253776e+00 -1.726179874e+00 -1.086727838e+00 1.68 -2.524698375e+00 -1.936113175e+00 -1.364481542e+00 1.70 -2.525026191e+00 -2.110263371e+00 -1.601956036e+00 1.72 -2.507649417e+00 -2.249084232e+00 -1.801898251e+00 1.74 -2.475293442e+00 -2.354825801e+00 -1.968333264e+00 1.76 -2.430840206e+00 -2.430510148e+00 -2.104003144e+00 1.78 -2.377222483e+00 -2.479873037e+00 -2.211843625e+00 1.80 -2.317277313e+00 -2.506949747e+00 -2.295272973e+00 1.82 -2.253282670e+00 -2.515781675e+00 -2.357973194e+00 1.84 -2.186520104e+00 -2.510471635e+00 -2.402795960e+00 1.86 -2.118114422e+00 -2.493632451e+00 -2.432131522e+00 1.88 -2.048710246e+00 -2.467544913e+00 -2.448204818e+00 1.90 -1.978560344e+00 -2.434469220e+00 -2.453255022e+00 1.92 -1.907670550e+00 -2.396380349e+00 -2.449090358e+00 1.94 -1.835696649e+00 -2.353779002e+00 -2.435738586e+00 1.96 -1.762198533e+00 -2.306765181e+00 -2.412791534e+00 1.98 -1.686900379e+00 -2.255391280e+00 -2.379980968e+00 2.00 -1.610193959e+00 -2.199567769e+00 -2.337514745e+00 2.02 -1.532674046e+00 -2.139120377e+00 -2.285971279e+00 2.04 -1.455160982e+00 -2.074355383e+00 -2.226950234e+00 2.06 -1.378458652e+00 -2.005683252e+00 -2.162327046e+00 2.08 -1.303278233e+00 -1.933498545e+00 -2.093992703e+00 2.10 -1.229448116e+00 -1.858332117e+00 -2.023234724e+00 2.12 -1.159046667e+00 -1.781215788e+00 -1.953020997e+00 2.14 -1.091590736e+00 -1.703270297e+00 -1.883990718e+00 2.16 -1.027068180e+00 -1.625549184e+00 -1.816909581e+00 2.18 -9.655376671e-01 -1.549040418e+00 -1.752504385e+00 2.20 -9.070086931e-01 -1.474655936e+00 -1.691411238e+00 2.22 -8.515064156e-01 -1.403116469e+00 -1.634069196e+00 2.24 -7.991002620e-01 -1.334612209e+00 -1.580539005e+00 2.26 -7.497827637e-01 -1.269085017e+00 -1.530658796e+00 2.28 -7.035198284e-01 -1.206320591e+00 -1.484085223e+00 2.30 -6.602995900e-01 -1.145974413e+00 -1.440307256e+00 2.32 -6.201439398e-01 -1.087674454e+00 -1.398699022e+00 2.34 -5.831109883e-01 -1.031096164e+00 -1.358564334e+00 2.36 -5.492894176e-01 -9.760905241e-01 -1.319211069e+00 2.38 -5.186441406e-01 -9.225975280e-01 -1.279978873e+00 2.40 -4.913520905e-01 -8.705609310e-01 -1.240227529e+00 2.42 -4.669024112e-01 -8.199954482e-01 -1.199455515e+00 2.44 -4.252790285e-01 -7.711830960e-01 -1.157735917e+00 2.46 -4.060561663e-01 -7.245095731e-01 -1.115289875e+00 2.48 -3.885244834e-01 -6.803890637e-01 -1.072333540e+00 2.50 -3.723976083e-01 -6.392348108e-01 -1.029077830e+00 2.52 -3.573900640e-01 -6.014042236e-01 -9.857287388e-01 2.54 -3.432564409e-01 -5.671018893e-01 -9.424876620e-01 2.56 -3.298046825e-01 -5.362178689e-01 -8.995494655e-01 2.58 -3.169908389e-01 -4.849855315e-01 -8.570833821e-01 2.60 -3.048081617e-01 -4.614969542e-01 -8.152429722e-01 2.62 -2.932388121e-01 -4.404161063e-01 -7.741607469e-01 2.64 -2.822274603e-01 -4.214281901e-01 -7.338955105e-01 2.66 -2.717080385e-01 -4.042115648e-01 -6.944860243e-01 2.68 -2.616057726e-01 -3.884413410e-01 -6.559692649e-01 2.70 -2.518290782e-01 -3.737906291e-01 -6.183844945e-01 2.72 -2.422811339e-01 -3.600195065e-01 -5.818057627e-01 2.74 -2.328563660e-01 -3.470358383e-01 -5.463062172e-01 2.76 -2.234462538e-01 -3.347578772e-01 -5.119535693e-01 2.78 -2.139428961e-01 -3.231016695e-01 -4.788185143e-01 2.80 -2.042992277e-01 -3.119812347e-01 -4.469763973e-01 2.82 -1.945559420e-01 -3.013142264e-01 -4.165171916e-01 2.84 -1.847608355e-01 -2.910308513e-01 -3.875718006e-01 2.86 -1.749611958e-01 -2.810454942e-01 -3.602850242e-01 2.88 -1.652038896e-01 -2.712680464e-01 -3.347658874e-01 2.90 -1.555354447e-01 -2.616071360e-01 -3.112555882e-01 2.92 -1.460021277e-01 -2.519702586e-01 -2.901067011e-01 2.94 -1.366500155e-01 -2.422639014e-01 -2.707922975e-01 2.96 -1.275250635e-01 -2.324205327e-01 -2.531486175e-01 2.98 -1.186731696e-01 -2.224794050e-01 -2.201173909e-01 3.00 -1.101402349e-01 -2.125080242e-01 -2.066078318e-01 3.02 -1.019653523e-01 -2.025694444e-01 -1.944731748e-01 3.04 -9.415164831e-02 -1.927105073e-01 -1.835828826e-01 3.06 -8.669210501e-02 -1.829737444e-01 -1.737997576e-01 3.08 -7.958765110e-02 -1.734014052e-01 -1.649859217e-01 3.10 -7.284175537e-02 -1.640355469e-01 -1.570028891e-01 3.12 -6.645642650e-02 -1.549181212e-01 -1.497129138e-01 3.14 -6.042329410e-02 -1.460910584e-01 -1.430182536e-01 3.16 -5.473042234e-02 -1.375963485e-01 -1.368685318e-01 3.18 -4.936636023e-02 -1.294761166e-01 -1.312157638e-01 3.20 -4.432020435e-02 -1.217680560e-01 -1.260116579e-01 3.22 -3.958165595e-02 -1.144739379e-01 -1.212076647e-01 3.24 -3.514107871e-02 -1.075788408e-01 -1.167550235e-01 3.26 -3.098955571e-02 -1.010680698e-01 -1.126047256e-01 3.28 -2.711894373e-02 -9.492723543e-02 -1.087037312e-01 3.30 -2.352192130e-02 -8.914206912e-02 -1.049933565e-01 3.32 -2.019202488e-02 -8.369524601e-02 -1.014144435e-01 3.34 -1.712366476e-02 -7.856571918e-02 -9.790782079e-02 3.36 -1.431210807e-02 -7.373160521e-02 -9.441433660e-02 3.38 -1.175341002e-02 -6.916970768e-02 -9.087489215e-02 3.40 -9.444266886e-03 -6.485458325e-02 -8.723065992e-02 3.42 -7.382925734e-03 -6.076137654e-02 -8.344414581e-02 3.44 -5.572272521e-03 -5.687657089e-02 -7.952837631e-02 3.46 -4.015646876e-03 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