# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Smirnova-D-E-Starikov-S-V-Vlasova-A-M--Mg-H # implementation = 2018--Smirnova-D-E--Mg-H--LAMMPS--ipr1 # composition = H3Mg # 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 3.011615572e+01 nan nan 0.98 2.736097162e+01 nan nan 1.00 2.474188162e+01 nan nan 1.02 2.233528735e+01 nan nan 1.04 2.003852231e+01 nan nan 1.06 1.788162956e+01 nan nan 1.08 1.587727602e+01 2.588740175e+01 nan 1.10 1.402046021e+01 2.346142374e+01 2.766847993e+01 1.12 1.229375288e+01 2.113213948e+01 2.529540949e+01 1.14 1.067659939e+01 1.901859219e+01 2.311712866e+01 1.16 9.173919401e+00 1.705604402e+01 2.105458038e+01 1.18 7.784597475e+00 1.523628809e+01 1.910967071e+01 1.20 6.523504207e+00 1.353141341e+01 1.727671240e+01 1.22 5.388962809e+00 1.195215684e+01 1.554637819e+01 1.24 4.379340592e+00 1.049572099e+01 1.392709834e+01 1.26 3.480013744e+00 9.142834387e+00 1.241142275e+01 1.28 2.697855487e+00 7.899219349e+00 1.100000021e+01 1.30 2.025283156e+00 6.764859835e+00 9.697453380e+00 1.32 1.444480926e+00 5.728784161e+00 8.492994347e+00 1.34 9.479092397e-01 4.786150527e+00 7.396964402e+00 1.36 5.181886494e-01 3.948266288e+00 6.411408633e+00 1.38 1.419773491e-01 3.202914321e+00 5.526808493e+00 1.40 -1.840137739e-01 2.528853203e+00 4.742232881e+00 1.42 -4.664122407e-01 1.914211900e+00 4.046944539e+00 1.44 -7.153544071e-01 1.358591066e+00 3.423688456e+00 1.46 -9.316869732e-01 8.712676915e-01 2.861680490e+00 1.48 -1.121571489e+00 4.452935418e-01 2.363572685e+00 1.50 -1.295323256e+00 6.863877440e-02 1.916163426e+00 1.52 -1.460737819e+00 -2.702810149e-01 1.507352159e+00 1.54 -1.612849032e+00 -5.728819979e-01 1.128568487e+00 1.56 -1.750596709e+00 -8.317354023e-01 7.828945401e-01 1.58 -1.879561154e+00 -1.048944831e+00 4.640432833e-01 1.60 -2.002117073e+00 -1.231661065e+00 1.660484297e-01 1.62 -2.118442424e+00 -1.393952284e+00 -1.182828945e-01 1.64 -2.217874965e+00 -1.543021597e+00 -3.836787005e-01 1.66 -2.298163727e+00 -1.688887953e+00 -6.265853928e-01 1.68 -2.362352667e+00 -1.829677922e+00 -8.448167512e-01 1.70 -2.415154586e+00 -1.959578323e+00 -1.041921923e+00 1.72 -2.493478564e+00 -2.075279569e+00 -1.224252879e+00 1.74 -2.547884457e+00 -2.173692993e+00 -1.398162515e+00 1.76 -2.573293269e+00 -2.253696785e+00 -1.565938687e+00 1.78 -2.597730006e+00 -2.318013026e+00 -1.717516943e+00 1.80 -2.626715038e+00 -2.372750878e+00 -1.851810038e+00 1.82 -2.658016075e+00 -2.424698031e+00 -1.969080336e+00 1.84 -2.691285162e+00 -2.476904447e+00 -2.071025156e+00 1.86 -2.727519764e+00 -2.539101662e+00 -2.160222549e+00 1.88 -2.767709022e+00 -2.607710828e+00 -2.239167749e+00 1.90 -2.808995145e+00 -2.653281552e+00 -2.311340208e+00 1.92 -2.847834755e+00 -2.680418517e+00 -2.378952597e+00 1.94 -2.882012768e+00 -2.704743272e+00 -2.453163757e+00 1.96 -2.908730937e+00 -2.730216111e+00 -2.520040001e+00 1.98 -2.925971171e+00 -2.756883269e+00 -2.542502347e+00 2.00 -2.932540799e+00 -2.783910999e+00 -2.553823402e+00 2.02 -2.928275599e+00 -2.808854167e+00 -2.562577521e+00 2.04 -2.914277094e+00 -2.830151566e+00 -2.571575292e+00 2.06 -2.891801619e+00 -2.847528898e+00 -2.582319192e+00 2.08 -2.861539039e+00 -2.862711730e+00 -2.596198597e+00 2.10 -2.823456904e+00 -2.877496069e+00 -2.615150826e+00 2.12 -2.778745647e+00 -2.890395703e+00 -2.638881743e+00 2.14 -2.728913742e+00 -2.898886467e+00 -2.665993593e+00 2.16 -2.675919580e+00 -2.902503767e+00 -2.695507029e+00 2.18 -2.621990707e+00 -2.900385780e+00 -2.724428417e+00 2.20 -2.569710859e+00 -2.891196750e+00 -2.748780377e+00 2.22 -2.522037251e+00 -2.874031531e+00 -2.765205797e+00 2.24 -2.480224184e+00 -2.848427026e+00 -2.772060345e+00 2.26 -2.443923729e+00 -2.814073221e+00 -2.769375952e+00 2.28 -2.413875784e+00 -2.771769046e+00 -2.758194321e+00 2.30 -2.390794544e+00 -2.722976397e+00 -2.741079850e+00 2.32 -2.373680554e+00 -2.669787736e+00 -2.721113457e+00 2.34 -2.360680415e+00 -2.614277743e+00 -2.701071323e+00 2.36 -2.348422529e+00 -2.559196755e+00 -2.683324162e+00 2.38 -2.334225682e+00 -2.507249339e+00 -2.669877395e+00 2.40 -2.317945206e+00 -2.460223469e+00 -2.658325761e+00 2.42 -2.299439556e+00 -2.419850025e+00 -2.644293758e+00 2.44 -2.278423428e+00 -2.387870366e+00 -2.627381094e+00 2.46 -2.254698694e+00 -2.363312646e+00 -2.607499075e+00 2.48 -2.228887844e+00 -2.344735115e+00 -2.584651480e+00 2.50 -2.201873760e+00 -2.332575837e+00 -2.558864516e+00 2.52 -2.174389578e+00 -2.325371348e+00 -2.530216023e+00 2.54 -2.147132628e+00 -2.320173896e+00 -2.499256463e+00 2.56 -2.120842307e+00 -2.316597231e+00 -2.466753552e+00 2.58 -2.096542928e+00 -2.314274915e+00 -2.433287343e+00 2.60 -2.075505784e+00 -2.312867946e+00 -2.399042531e+00 2.62 -2.058607626e+00 -2.312057115e+00 -2.364618986e+00 2.64 -2.045663389e+00 -2.311570317e+00 -2.330879463e+00 2.66 -2.036463390e+00 -2.311159981e+00 -2.298772683e+00 2.68 -2.030741557e+00 -2.310610603e+00 -2.269168652e+00 2.70 -2.028026718e+00 -2.309714291e+00 -2.242459288e+00 2.72 -2.027199180e+00 -2.308289619e+00 -2.219249717e+00 2.74 -2.027925674e+00 -2.306079299e+00 -2.200102279e+00 2.76 -2.029721730e+00 -2.302558546e+00 -2.185424901e+00 2.78 -2.031165320e+00 -2.297546657e+00 -2.175430792e+00 2.80 -2.032220874e+00 -2.290858096e+00 -2.170223446e+00 2.82 -2.033031465e+00 -2.282318006e+00 -2.169842674e+00 2.84 -2.033218765e+00 -2.271917435e+00 -2.171773822e+00 2.86 -2.032576485e+00 -2.259658948e+00 -2.174474871e+00 2.88 -2.031176217e+00 -2.245451324e+00 -2.177803417e+00 2.90 -2.028988004e+00 -2.229162791e+00 -2.181607637e+00 2.92 -2.025917853e+00 -2.210639051e+00 -2.185726814e+00 2.94 -2.021820787e+00 -2.189738209e+00 -2.189967204e+00 2.96 -2.016522547e+00 -2.166739903e+00 -2.194077004e+00 2.98 -2.009894370e+00 -2.142117486e+00 -2.197643005e+00 3.00 -2.001906267e+00 -2.116154630e+00 -2.200260248e+00 3.02 -1.992535373e+00 -2.089022007e+00 -2.201739960e+00 3.04 -1.981612522e+00 -2.061060369e+00 -2.201989898e+00 3.06 -1.968901853e+00 -2.032773737e+00 -2.200952033e+00 3.08 -1.954083709e+00 -2.004861861e+00 -2.198581292e+00 3.10 -1.936784522e+00 -1.978237860e+00 -2.194836892e+00 3.12 -1.916625595e+00 -1.953937796e+00 -2.189690080e+00 3.14 -1.893578681e+00 -1.932372776e+00 -2.183164005e+00 3.16 -1.867688525e+00 -1.913528716e+00 -2.175156340e+00 3.18 -1.838382944e+00 -1.896646886e+00 -2.164895198e+00 3.20 -1.805596502e+00 -1.881674669e+00 -2.152147481e+00 3.22 -1.769723859e+00 -1.868647644e+00 -2.136753779e+00 3.24 -1.731427987e+00 -1.857647310e+00 -2.118510633e+00 3.26 -1.691613536e+00 -1.848846570e+00 -2.097415889e+00 3.28 -1.651456111e+00 -1.842418486e+00 -2.073735498e+00 3.30 -1.612327462e+00 -1.838026408e+00 -2.047724582e+00 3.32 -1.575601901e+00 -1.833124704e+00 -2.019541114e+00 3.34 -1.542174442e+00 -1.827417333e+00 -1.989387650e+00 3.36 -1.512920496e+00 -1.820956834e+00 -1.957560971e+00 3.38 -1.488095176e+00 -1.813752785e+00 -1.924472303e+00 3.40 -1.466174701e+00 -1.805780856e+00 -1.890666589e+00 3.42 -1.447257557e+00 -1.796968672e+00 -1.856833306e+00 3.44 -1.431577663e+00 -1.787175700e+00 -1.823801920e+00 3.46 -1.419160289e+00 -1.776159826e+00 -1.792196600e+00 3.48 -1.409679646e+00 -1.763648715e+00 -1.762213454e+00 3.50 -1.402671535e+00 -1.749490219e+00 -1.734179706e+00 3.52 -1.397065010e+00 -1.733706889e+00 -1.708408380e+00 3.54 -1.392380012e+00 -1.716417561e+00 -1.685166852e+00 3.56 -1.388076324e+00 -1.697824172e+00 -1.664688802e+00 3.58 -1.384222917e+00 -1.678192133e+00 -1.647173315e+00 3.60 -1.380606072e+00 -1.657824132e+00 -1.632790103e+00 3.62 -1.376904669e+00 -1.637030564e+00 -1.621685636e+00 3.64 -1.372809112e+00 -1.616121725e+00 -1.613923353e+00 3.66 -1.368086790e+00 -1.595410491e+00 -1.607074931e+00 3.68 -1.362618075e+00 -1.575095859e+00 -1.599816672e+00 3.70 -1.356284421e+00 -1.555315667e+00 -1.592146952e+00 3.72 -1.348957586e+00 -1.536197440e+00 -1.584066741e+00 3.74 -1.340512657e+00 -1.517860790e+00 -1.575610697e+00 3.76 -1.330853367e+00 -1.500427905e+00 -1.566844069e+00 3.78 -1.320007665e+00 -1.484029871e+00 -1.557835151e+00 3.80 -1.308101863e+00 -1.468804468e+00 -1.548652540e+00 3.82 -1.295265950e+00 -1.454914475e+00 -1.539363833e+00 3.84 -1.281614653e+00 -1.442532287e+00 -1.530034012e+00 3.86 -1.267269974e+00 -1.431820728e+00 -1.520723301e+00 3.88 -1.252356333e+00 -1.421888714e+00 -1.511412199e+00 3.90 -1.237007468e+00 -1.412193432e+00 -1.502058450e+00 3.92 -1.221359784e+00 -1.402780939e+00 -1.492615028e+00 3.94 -1.205554277e+00 -1.393700858e+00 -1.483030135e+00 3.96 -1.189737236e+00 -1.384974825e+00 -1.473246845e+00 3.98 -1.174062595e+00 -1.376576422e+00 -1.463207395e+00 4.00 -1.158689462e+00 -1.368471961e+00 -1.452866951e+00 4.02 -1.143769110e+00 -1.360623279e+00 -1.442185817e+00 4.04 -1.129420203e+00 -1.352989965e+00 -1.431131966e+00 4.06 -1.115760952e+00 -1.345527876e+00 -1.419678782e+00 4.08 -1.102890076e+00 -1.338190653e+00 -1.407806298e+00 4.10 -1.090782258e+00 -1.330928716e+00 -1.395498025e+00 4.12 -1.079362978e+00 -1.323689868e+00 -1.382741799e+00 4.14 -1.068554571e+00 -1.316414740e+00 -1.369525678e+00 4.16 -1.058276672e+00 -1.309027754e+00 -1.355825421e+00 4.18 -1.048449002e+00 -1.301443048e+00 -1.341604745e+00 4.20 -1.038990529e+00 -1.293573360e+00 -1.326824917e+00 4.22 -1.029814224e+00 -1.285377707e+00 -1.311514935e+00 4.24 -1.020833265e+00 -1.276868305e+00 -1.295757774e+00 4.26 -1.011957034e+00 -1.268059113e+00 -1.279630030e+00 4.28 -1.003085611e+00 -1.258961430e+00 -1.263214789e+00 4.30 -9.941265701e-01 -1.249586521e+00 -1.246598684e+00 4.32 -9.850634136e-01 -1.239946795e+00 -1.229874911e+00 4.34 -9.759074835e-01 -1.230054845e+00 -1.213142533e+00 4.36 -9.666700547e-01 -1.219925669e+00 -1.196508576e+00 4.38 -9.573635774e-01 -1.209574192e+00 -1.180087846e+00 4.40 -9.480080189e-01 -1.199017743e+00 -1.164003122e+00 4.42 -9.386358364e-01 -1.188277050e+00 -1.148385778e+00 4.44 -9.292819034e-01 -1.177374483e+00 -1.133374424e+00 4.46 -9.199823385e-01 -1.166335778e+00 -1.119081488e+00 4.48 -9.107770326e-01 -1.155196025e+00 -1.105108072e+00 4.50 -9.017087582e-01 -1.143993233e+00 -1.091393135e+00 4.52 -8.928210529e-01 -1.132767166e+00 -1.078059144e+00 4.54 -8.841586338e-01 -1.121558738e+00 -1.065232555e+00 4.56 -8.757656787e-01 -1.110401212e+00 -1.053025621e+00 4.58 -8.676847899e-01 -1.099279638e+00 -1.041465069e+00 4.60 -8.599023732e-01 -1.088161859e+00 -1.030546436e+00 4.62 -8.523526528e-01 -1.077014039e+00 -1.020261740e+00 4.64 -8.449671952e-01 -1.065802954e+00 -1.010602830e+00 4.66 -8.376770543e-01 -1.054493139e+00 -1.001558009e+00 4.68 -8.304058726e-01 -1.043052126e+00 -9.931147906e-01 4.70 -8.230732352e-01 -1.031448360e+00 -9.852580563e-01 4.72 -8.155614375e-01 -1.019649397e+00 -9.779724994e-01 4.74 -8.077104591e-01 -1.007619935e+00 -9.712400804e-01 4.76 -7.993553691e-01 -9.953226033e-01 -9.650419186e-01 4.78 -7.903282435e-01 -9.827123924e-01 -9.593510940e-01 4.80 -7.804582029e-01 -9.697380158e-01 -9.541349848e-01 4.82 -7.695739955e-01 -9.563431076e-01 -9.493582077e-01 4.84 -7.575161225e-01 -9.424680733e-01 -9.449861926e-01 4.86 -7.441266155e-01 -9.280545196e-01 -9.409820162e-01 4.88 -7.292808570e-01 -9.131174248e-01 -9.373096181e-01 4.90 -7.129356485e-01 -8.977192013e-01 -9.339303539e-01 4.92 -6.950632893e-01 -8.819267616e-01 -9.308040183e-01 4.94 -6.756377712e-01 -8.658029530e-01 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