# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Y # implementation = 2015--Kim-K-H--Mg-Y--LAMMPS--ipr1 # composition = Mg3Y # 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 1.254041464e+02 nan nan 1.06 1.191416073e+02 nan nan 1.08 1.131647638e+02 nan nan 1.10 1.074611751e+02 nan nan 1.12 1.020189277e+02 1.310715964e+02 nan 1.14 9.682661339e+01 1.251038971e+02 nan 1.16 9.187330843e+01 1.193826443e+02 1.244683450e+02 1.18 8.714855301e+01 1.138982317e+02 1.190525115e+02 1.20 8.264233208e+01 1.086414120e+02 1.138499446e+02 1.22 7.834505677e+01 1.036032838e+02 1.088527140e+02 1.24 7.424754652e+01 9.877527926e+01 1.040531731e+02 1.26 7.034101206e+01 9.414915213e+01 9.944394923e+01 1.28 6.661703903e+01 8.971696605e+01 9.501793411e+01 1.30 6.306757232e+01 8.547108330e+01 9.076827463e+01 1.32 5.968490097e+01 8.140415408e+01 8.668836395e+01 1.34 5.646164379e+01 7.750910597e+01 8.277183290e+01 1.36 5.339073555e+01 7.377913389e+01 7.901254171e+01 1.38 5.046541369e+01 7.020769037e+01 7.540457196e+01 1.40 4.767920562e+01 6.678847615e+01 7.194221885e+01 1.42 4.502591659e+01 6.351543111e+01 6.861998374e+01 1.44 4.249961796e+01 6.038272557e+01 6.543256690e+01 1.46 4.009463604e+01 5.738475179e+01 6.237486055e+01 1.48 3.780554136e+01 5.451611589e+01 5.944194210e+01 1.50 3.562713836e+01 5.177162994e+01 5.662906770e+01 1.52 3.355445560e+01 4.914630447e+01 5.393166588e+01 1.54 3.158273625e+01 4.663534108e+01 5.134533156e+01 1.56 2.970742908e+01 4.423412545e+01 4.886582011e+01 1.58 2.792417974e+01 4.193822052e+01 4.648904177e+01 1.60 2.622882249e+01 3.974335995e+01 4.421105613e+01 1.62 2.461737221e+01 3.764544177e+01 4.202806687e+01 1.64 2.308601674e+01 3.564052234e+01 3.993641668e+01 1.66 2.163110961e+01 3.372481041e+01 3.793258232e+01 1.68 2.024916297e+01 3.189466152e+01 3.601316990e+01 1.70 1.893684089e+01 3.014657247e+01 3.417491025e+01 1.72 1.769095294e+01 2.847717611e+01 3.241465454e+01 1.74 1.650844796e+01 2.688323622e+01 3.072936996e+01 1.76 1.538640820e+01 2.536164263e+01 2.911613563e+01 1.78 1.432204362e+01 2.390940654e+01 2.757213860e+01 1.80 1.331268647e+01 2.252365589e+01 2.609467002e+01 1.82 1.235578606e+01 2.120163106e+01 2.468112138e+01 1.84 1.144890380e+01 1.994068061e+01 2.332898101e+01 1.86 1.058970841e+01 1.873825717e+01 2.203583052e+01 1.88 9.775971357e+00 1.759191361e+01 2.079934155e+01 1.90 9.005562425e+00 1.649929917e+01 1.961727249e+01 1.92 8.276445555e+00 1.545815586e+01 1.848746539e+01 1.94 7.586674796e+00 1.446631494e+01 1.740784296e+01 1.96 6.934390454e+00 1.352169355e+01 1.637640566e+01 1.98 6.317815392e+00 1.262229144e+01 1.539122893e+01 2.00 5.735251493e+00 1.176618783e+01 1.445046044e+01 2.02 5.185076261e+00 1.095153838e+01 1.355231754e+01 2.04 4.665739577e+00 1.017657231e+01 1.269508471e+01 2.06 4.175760589e+00 9.439589564e+00 1.187711115e+01 2.08 3.713724717e+00 8.738958103e+00 1.109680845e+01 2.10 3.278280813e+00 8.073111326e+00 1.035264830e+01 2.12 2.868138415e+00 7.440545551e+00 9.643160331e+00 2.14 2.482065128e+00 6.839817601e+00 8.966930007e+00 2.16 2.118884115e+00 6.269542482e+00 8.322596604e+00 2.18 1.777471695e+00 5.728391143e+00 7.708851245e+00 2.20 1.456755039e+00 5.215088321e+00 7.124435012e+00 2.22 1.155709962e+00 4.728410466e+00 6.568137126e+00 2.24 8.733588149e-01 4.267183741e+00 6.038793186e+00 2.26 6.087684649e-01 3.830282103e+00 5.535283478e+00 2.28 3.610483516e-01 3.416625445e+00 5.056531336e+00 2.30 1.293486372e-01 3.025177818e+00 4.601501568e+00 2.32 -8.714156937e-02 2.654945713e+00 4.169198928e+00 2.34 -2.891959151e-01 2.304976410e+00 3.758666653e+00 2.36 -4.775524286e-01 1.974356386e+00 3.368985048e+00 2.38 -6.529150818e-01 1.662209787e+00 2.999270117e+00 2.40 -8.159552801e-01 1.367696956e+00 2.648672247e+00 2.42 -9.673132924e-01 1.090013011e+00 2.316374939e+00 2.44 -1.107599621e+00 8.283864878e-01 2.001593585e+00 2.46 -1.237396308e+00 5.820780211e-01 1.703574281e+00 2.48 -1.357258192e+00 3.503790870e-01 1.421592696e+00 2.50 -1.467714109e+00 1.326107840e-01 1.154952968e+00 2.52 -1.569268038e+00 -7.187733337e-02 9.029866449e-01 2.54 -1.662400204e+00 -2.637083815e-01 6.650516692e-01 2.56 -1.747568131e+00 -4.434792276e-01 4.405313878e-01 2.58 -1.825207648e+00 -6.117615327e-01 2.288336058e-01 2.60 -1.895733853e+00 -7.691027509e-01 2.938967082e-02 2.62 -1.959542040e+00 -9.160270944e-01 -1.583464087e-01 2.64 -2.017008577e+00 -1.053036458e+00 -3.348988138e-01 2.66 -2.068491756e+00 -1.180611312e+00 -5.007707348e-01 2.68 -2.114332598e+00 -1.299211556e+00 -6.564451611e-01 2.70 -2.154855633e+00 -1.409277347e+00 -8.023856426e-01 2.72 -2.190369635e+00 -1.511229890e+00 -9.390370237e-01 2.74 -2.221168331e+00 -1.605472197e+00 -1.066826151e+00 2.76 -2.247531084e+00 -1.692389824e+00 -1.186162554e+00 2.78 -2.269723539e+00 -1.772351575e+00 -1.297439102e+00 2.80 -2.287998242e+00 -1.845710175e+00 -1.401032641e+00 2.82 -2.302595236e+00 -1.912802927e+00 -1.497304598e+00 2.84 -2.313742630e+00 -1.973952332e+00 -1.586601571e+00 2.86 -2.321657138e+00 -2.029466698e+00 -1.669255897e+00 2.88 -2.326544604e+00 -2.079640709e+00 -1.745586197e+00 2.90 -2.328600497e+00 -2.124755990e+00 -1.815897900e+00 2.92 -2.328010384e+00 -2.165081634e+00 -1.880483752e+00 2.94 -2.324950389e+00 -2.200874721e+00 -1.939624303e+00 2.96 -2.319587624e+00 -2.232380808e+00 -1.993588376e+00 2.98 -2.312080608e+00 -2.259834403e+00 -2.042633521e+00 3.00 -2.302579660e+00 -2.283459425e+00 -2.087006450e+00 3.02 -2.291227286e+00 -2.303469635e+00 -2.126943459e+00 3.04 -2.278158536e+00 -2.320069061e+00 -2.162670832e+00 3.06 -2.263501354e+00 -2.333452404e+00 -2.194405229e+00 3.08 -2.247376911e+00 -2.343805421e+00 -2.222354062e+00 3.10 -2.229899920e+00 -2.351305299e+00 -2.246715858e+00 3.12 -2.211178943e+00 -2.356121017e+00 -2.267680605e+00 3.14 -2.191316676e+00 -2.358413686e+00 -2.285430087e+00 3.16 -2.170410233e+00 -2.358336881e+00 -2.300138208e+00 3.18 -2.148551403e+00 -2.356036960e+00 -2.311971301e+00 3.20 -2.125826911e+00 -2.351653363e+00 -2.321088430e+00 3.22 -2.102318652e+00 -2.345318912e+00 -2.327641674e+00 3.24 -2.078103928e+00 -2.337160086e+00 -2.331776404e+00 3.26 -2.053255667e+00 -2.327297295e+00 -2.333631554e+00 3.28 -2.027842633e+00 -2.315845135e+00 -2.333339874e+00 3.30 -2.001929628e+00 -2.302912640e+00 -2.331028177e+00 3.32 -1.975577684e+00 -2.288603519e+00 -2.326817581e+00 3.34 -1.948844248e+00 -2.273016383e+00 -2.320823731e+00 3.36 -1.921783355e+00 -2.256244971e+00 -2.313157026e+00 3.38 -1.894445799e+00 -2.238378353e+00 -2.303922823e+00 3.40 -1.866879288e+00 -2.219501139e+00 -2.293221651e+00 3.42 -1.839142533e+00 -2.199693669e+00 -2.281149398e+00 3.44 -1.811720727e+00 -2.179032202e+00 -2.267797505e+00 3.46 -1.785317099e+00 -2.157589093e+00 -2.253253143e+00 3.48 -1.757390474e+00 -2.135432966e+00 -2.237599394e+00 3.50 -1.729287295e+00 -2.112628878e+00 -2.220915413e+00 3.52 -1.701184264e+00 -2.089238475e+00 -2.203276591e+00 3.54 -1.673111430e+00 -2.065320147e+00 -2.184754712e+00 3.56 -1.645096805e+00 -2.040929170e+00 -2.165418102e+00 3.58 -1.617166465e+00 -2.016117848e+00 -2.145331770e+00 3.60 -1.589344650e+00 -1.990935642e+00 -2.124557550e+00 3.62 -1.561653864e+00 -1.965429356e+00 -2.103154231e+00 3.64 -1.534114961e+00 -1.939654413e+00 -2.081177684e+00 3.66 -1.506747235e+00 -1.913706228e+00 -2.058680988e+00 3.68 -1.479568499e+00 -1.887547068e+00 -2.035714544e+00 3.70 -1.452595169e+00 -1.861160755e+00 -2.012326193e+00 3.72 -1.425842336e+00 -1.834647479e+00 -1.988561319e+00 3.74 -1.399323836e+00 -1.808040124e+00 -1.964462960e+00 3.76 -1.373052322e+00 -1.781369621e+00 -1.940071904e+00 3.78 -1.347039326e+00 -1.754665037e+00 -1.915426786e+00 3.80 -1.321295324e+00 -1.727953664e+00 -1.890564184e+00 3.82 -1.295829789e+00 -1.701261106e+00 -1.865518704e+00 3.84 -1.270651256e+00 -1.674611350e+00 -1.840323071e+00 3.86 -1.245767367e+00 -1.648026854e+00 -1.815008206e+00 3.88 -1.221184926e+00 -1.621528609e+00 -1.789603306e+00 3.90 -1.196909947e+00 -1.595136218e+00 -1.764135925e+00 3.92 -1.172947700e+00 -1.568867960e+00 -1.738632039e+00 3.94 -1.149302754e+00 -1.542740853e+00 -1.713116121e+00 3.96 -1.125979021e+00 -1.516770718e+00 -1.687611210e+00 3.98 -1.102979790e+00 -1.490972236e+00 -1.662138968e+00 4.00 -1.080307772e+00 -1.465359005e+00 -1.636719749e+00 4.02 -1.057965131e+00 -1.439943596e+00 -1.611372658e+00 4.04 -1.035953519e+00 -1.414737601e+00 -1.586115601e+00 4.06 -1.014274109e+00 -1.389751685e+00 -1.560965349e+00 4.08 -9.929276249e-01 -1.364995631e+00 -1.535937583e+00 4.10 -9.719143722e-01 -1.340478390e+00 -1.511046950e+00 4.12 -9.512342633e-01 -1.316208116e+00 -1.486307107e+00 4.14 -9.308868457e-01 -1.292192216e+00 -1.461730769e+00 4.16 -9.108713259e-01 -1.268437382e+00 -1.437329756e+00 4.18 -8.911865936e-01 -1.244949635e+00 -1.413124165e+00 4.20 -8.718312441e-01 -1.221734354e+00 -1.390411759e+00 4.22 -8.528035992e-01 -1.198796319e+00 -1.375352136e+00 4.24 -8.341017276e-01 -1.176139736e+00 -1.366855794e+00 4.26 -8.157234643e-01 -1.153768271e+00 -1.343904889e+00 4.28 -7.976664280e-01 -1.131685084e+00 -1.320687141e+00 4.30 -7.799280388e-01 -1.109892850e+00 -1.297700069e+00 4.32 -7.625055343e-01 -1.088393792e+00 -1.274949857e+00 4.34 -7.453959848e-01 -1.067189706e+00 -1.252442121e+00 4.36 -7.285963079e-01 -1.046281983e+00 -1.230181932e+00 4.38 -7.121032822e-01 -1.025671638e+00 -1.208173846e+00 4.40 -6.959135604e-01 -1.005359326e+00 -1.186421932e+00 4.42 -6.800236813e-01 -9.853453680e-01 -1.164929791e+00 4.44 -6.644300815e-01 -9.656297719e-01 -1.143700588e+00 4.46 -6.491291065e-01 -9.462122489e-01 -1.122737069e+00 4.48 -6.341170204e-01 -9.270922343e-01 -1.102041588e+00 4.50 -6.193900165e-01 -9.082689049e-01 -1.081616123e+00 4.52 -6.049442257e-01 -8.897411957e-01 -1.061462302e+00 4.54 -5.907757253e-01 -8.715078160e-01 -1.041581415e+00 4.56 -5.768805474e-01 -8.535672649e-01 -1.021974441e+00 4.58 -5.632546861e-01 -8.359178457e-01 -1.002642058e+00 4.60 -5.498941049e-01 -8.185576799e-01 -9.835846673e-01 4.62 -5.367947435e-01 -8.014847204e-01 -9.648024023e-01 4.64 -5.239525240e-01 -7.846967639e-01 -9.462951491e-01 4.66 -5.113633568e-01 -7.681914629e-01 -9.280625591e-01 4.68 -4.990231461e-01 -7.519663371e-01 -9.101040639e-01 4.70 -4.869277954e-01 -7.360187842e-01 -8.924188882e-01 4.72 -4.750732120e-01 -7.203460898e-01 -8.750060630e-01 4.74 -4.634553117e-01 -7.049454375e-01 -8.578644379e-01 4.76 -4.520700231e-01 -6.898139177e-01 -8.409926925e-01 4.78 -4.409132914e-01 -6.749485369e-01 -8.243893478e-01 4.80 -4.299810823e-01 -6.603462252e-01 -8.080527767e-01 4.82 -4.192695406e-01 -6.460038449e-01 -7.919812144e-01 4.84 -4.095898603e-01 -6.319181974e-01 -7.761727678e-01 4.86 -4.082279264e-01 -6.180860304e-01 -7.606254246e-01 4.88 -4.224068257e-01 -6.045040447e-01 -7.453370628e-01 4.90 -4.184100959e-01 -5.911689001e-01 -7.303054580e-01 4.92 -4.093304819e-01 -5.780772218e-01 -7.155282923e-01 4.94 -4.004329923e-01 -5.652256058e-01 -7.010031612e-01 4.96 -3.917146258e-01 -5.526106243e-01 -6.867275812e-01 4.98 -3.831723937e-01 -5.402288303e-01 -6.726989966e-01 5.00 -3.748033227e-01 -5.280767630e-01 -6.589147857e-01 5.02 -3.666044566e-01 -5.161509518e-01 -6.453722675e-01 5.04 -3.585728584e-01 -5.044479204e-01 -6.320687069e-01 5.06 -3.507056118e-01 -4.929641914e-01 -6.190013209e-01 5.08 -3.429998229e-01 -4.816962891e-01 -6.061672837e-01 5.10 -3.354526218e-01 -4.706407436e-01 -5.935637315e-01 5.12 -3.280611638e-01 -4.598187562e-01 -5.811877674e-01 5.14 -3.208226307e-01 -4.509023008e-01 -5.690364660e-01 5.16 -3.137342321e-01 -4.503736677e-01 -5.571068775e-01 5.18 -3.067932062e-01 -4.577505634e-01 -5.453960320e-01 5.20 -2.999968210e-01 -4.530763620e-01 -5.339009428e-01 5.22 -2.933423749e-01 -4.435235959e-01 -5.226186107e-01 5.24 -2.868271976e-01 -4.341226750e-01 -5.115460268e-01 5.26 -2.804486510e-01 -4.248715175e-01 -5.006801761e-01 5.28 -2.742040428e-01 -4.157680542e-01 -4.900180404e-01 5.30 -2.677608620e-01 -4.068102303e-01 -4.795566010e-01 5.32 -2.575115719e-01 -3.979960071e-01 -4.692928418e-01 5.34 -2.234148430e-01 -3.893233639e-01 -4.592237514e-01 5.36 -9.257087299e-02 -3.807902995e-01 -4.493463258e-01 5.38 -4.648830511e-02 -3.723948337e-01 -4.396575705e-01 5.40 -4.562727656e-02 -3.641350086e-01 -4.301545025e-01 5.42 -4.478490736e-02 -3.560088903e-01 -4.208341525e-01 5.44 -4.396081240e-02 -3.480145694e-01 -4.116935666e-01 5.46 -4.315461301e-02 -3.401501627e-01 -4.027298078e-01 5.48 -4.236593694e-02 -3.324138140e-01 -3.939399582e-01 5.50 -4.159441836e-02 -3.248036949e-01 -3.853211199e-01 5.52 -4.083969783e-02 -3.173180061e-01 -3.768704165e-01 5.54 -4.010142226e-02 -3.099549775e-01 -3.685849947e-01 5.56 -3.937924493e-02 -3.027128693e-01 -3.604620252e-01 5.58 -3.867282541e-02 -2.955899725e-01 -3.524987038e-01 5.60 -3.798182950e-02 -2.885846096e-01 -3.446922526e-01 5.62 -3.730592925e-02 -2.816951345e-01 -3.370399206e-01 5.64 -3.664480287e-02 -2.749199334e-01 -3.295389851e-01 5.66 -3.599813466e-02 -2.682574247e-01 -3.221867517e-01 5.68 -3.536561500e-02 -2.617060595e-01 -3.149805558e-01 5.70 -3.474694024e-02 -2.552643214e-01 -3.079177626e-01 5.72 -3.414181268e-02 -2.489307269e-01 -3.009957681e-01 5.74 -3.354994048e-02 -2.427038251e-01 -2.942119993e-01 5.76 -3.297103758e-02 -2.365821977e-01 -2.875639148e-01 5.78 -3.240482368e-02 -2.305644587e-01 -2.810490052e-01 5.80 -3.185102410e-02 -2.246492545e-01 -2.746647933e-01 5.82 -3.130936976e-02 -2.188352633e-01 -2.684088348e-01 5.84 -3.077959708e-02 -2.131211947e-01 -2.622787178e-01 5.86 -3.026144791e-02 -2.075057895e-01 -2.562720638e-01 5.88 -2.975466943e-02 -2.019878191e-01 -2.503865272e-01 5.90 -2.925901411e-02 -1.965660847e-01 -2.446197959e-01 5.92 -2.871888337e-02 -1.910652753e-01 -2.389726277e-01 5.94 -2.742813518e-02 -1.832333438e-01 -2.332966206e-01 5.96 -2.344460240e-02 -1.648356215e-01 -2.218187739e-01 5.98 -1.360970692e-02 -1.090135301e-01 -1.621063677e-01 6.00 -4.752427326e-23 -3.595100049e-22 -2.563094588e-22