# Diatom energy (eV) vs. 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 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r H H H Mg Mg Mg 0.02 5.879907938e+00 2.824577558e+02 5.901431521e+02 0.04 5.324405593e+00 2.630269337e+02 5.590077425e+02 0.06 4.792145019e+00 2.449201998e+02 5.295139649e+02 0.08 4.282103300e+00 2.280474593e+02 5.015753180e+02 0.10 3.793311921e+00 2.123246656e+02 4.751098523e+02 0.12 3.324854674e+00 1.976734675e+02 4.500399313e+02 0.14 2.875866212e+00 1.840208491e+02 4.262920034e+02 0.16 2.445531095e+00 1.712987675e+02 4.037963881e+02 0.18 2.033083092e+00 1.594438139e+02 3.824870729e+02 0.20 1.637804619e+00 1.483968975e+02 3.623015199e+02 0.22 1.259026195e+00 1.381029507e+02 3.431804815e+02 0.24 8.961257887e-01 1.285106554e+02 3.250678289e+02 0.26 5.485279972e-01 1.195721879e+02 3.079103875e+02 0.28 2.157029493e-01 1.112429804e+02 2.916577813e+02 0.30 -1.028350908e-01 1.034815042e+02 2.762622865e+02 0.32 -4.075294677e-01 9.624912798e+01 2.616786905e+02 0.34 -6.987832343e-01 8.950990765e+01 2.478641615e+02 0.36 -9.769616200e-01 8.323035596e+01 2.347781217e+02 0.38 -1.242394860e+00 7.737927364e+01 2.223821301e+02 0.40 -1.495381362e+00 7.192759303e+01 2.106397696e+02 0.42 -1.736191191e+00 6.684823328e+01 1.995165400e+02 0.44 -1.965069804e+00 6.211596493e+01 1.889797581e+02 0.46 -2.182242019e+00 5.770728346e+01 1.789984623e+02 0.48 -2.387916138e+00 5.360029202e+01 1.695433207e+02 0.50 -2.582288173e+00 4.977459185e+01 1.605865477e+02 0.52 -2.765546096e+00 4.621117922e+01 1.521018204e+02 0.54 -2.937874052e+00 4.289229566e+01 1.440642033e+02 0.56 -3.099456445e+00 3.980129784e+01 1.364500750e+02 0.58 -3.250481833e+00 3.692266226e+01 1.292370593e+02 0.60 -3.391146545e+00 3.424191789e+01 1.224039596e+02 0.62 -3.521657936e+00 3.174557435e+01 1.159306970e+02 0.64 -3.642237219e+00 2.942105551e+01 1.097982518e+02 0.66 -3.753121777e+00 2.725663672e+01 1.039886082e+02 0.68 -3.854566906e+00 2.524138707e+01 9.848470092e+01 0.70 -3.946846902e+00 2.336511508e+01 9.327036628e+01 0.72 -4.030255445e+00 2.161831847e+01 8.833029384e+01 0.74 -4.105105219e+00 1.999213723e+01 8.364998330e+01 0.76 -4.171726716e+00 1.847833966e+01 7.921570024e+01 0.78 -4.230466206e+00 1.706938274e+01 7.501443761e+01 0.80 -4.281682820e+00 1.575827873e+01 7.103387673e+01 0.82 -4.325744754e+00 1.453852438e+01 6.726235189e+01 0.84 -4.363024567e+00 1.340406760e+01 6.368881560e+01 0.86 -4.393893611e+00 1.234927672e+01 6.030280722e+01 0.88 -4.418715584e+00 1.136891220e+01 5.709442154e+01 0.90 -4.437839282e+00 1.045809968e+01 5.405428022e+01 0.92 -4.451590575e+00 9.612305223e+00 5.117350416e+01 0.94 -4.460263706e+00 8.827312073e+00 4.844368820e+01 0.96 -4.464111990e+00 8.099199090e+00 4.585687474e+01 0.98 -4.463338043e+00 7.424295870e+00 4.340552871e+01 1.00 -4.458083662e+00 6.798881580e+00 4.108251754e+01 1.02 -4.448419519e+00 6.219269171e+00 3.888109171e+01 1.04 -4.434334861e+00 5.681990839e+00 3.679486415e+01 1.06 -4.415727401e+00 5.183786723e+00 3.481779188e+01 1.08 -4.392393652e+00 4.721590976e+00 3.294415871e+01 1.10 -4.364365915e+00 4.295033856e+00 3.117863038e+01 1.12 -4.326144168e+00 3.855245033e+00 2.934259243e+01 1.14 -4.287124779e+00 3.452568738e+00 2.765760526e+01 1.16 -4.242560359e+00 3.057450503e+00 2.600477753e+01 1.18 -4.192114012e+00 2.671279281e+00 2.439000948e+01 1.20 -4.135462884e+00 2.295500315e+00 2.281918250e+01 1.22 -4.072328222e+00 1.932005216e+00 2.129817182e+01 1.24 -4.002509891e+00 1.583376751e+00 1.983286975e+01 1.26 -3.925924328e+00 1.252181529e+00 1.842914035e+01 1.28 -3.842634331e+00 9.408782246e-01 1.709287149e+01 1.30 -3.752886742e+00 6.518077432e-01 1.582993397e+01 1.32 -3.657129444e+00 3.871867478e-01 1.464617919e+01 1.34 -3.556031585e+00 1.491007132e-01 1.354747132e+01 1.36 -3.450497569e+00 -6.114946947e-02 1.253746081e+01 1.38 -3.341656845e+00 -2.445459607e-01 1.161261719e+01 1.40 -3.230718734e+00 -4.026294528e-01 1.076790490e+01 1.42 -3.118470206e+00 -5.370052516e-01 9.998302382e+00 1.44 -3.005551757e+00 -6.493287898e-01 9.298752013e+00 1.46 -2.892582829e+00 -7.412893735e-01 8.664205331e+00 1.48 -2.780134325e+00 -8.146005626e-01 8.089584803e+00 1.50 -2.668722830e+00 -8.709884663e-01 7.569808629e+00 1.52 -2.558801155e+00 -9.121892554e-01 7.099782378e+00 1.54 -2.450753734e+00 -9.400210316e-01 6.674393904e+00 1.56 -2.344894288e+00 -9.563253426e-01 6.288522357e+00 1.58 -2.241464851e+00 -9.628868387e-01 5.937030689e+00 1.60 -2.140583182e+00 -9.614397029e-01 5.614770646e+00 1.62 -2.044012813e+00 -9.536744450e-01 5.316580392e+00 1.64 -1.950035164e+00 -9.412461257e-01 5.037291699e+00 1.66 -1.859631237e+00 -9.257378170e-01 4.771880841e+00 1.68 -1.772634858e+00 -9.079709777e-01 4.517830809e+00 1.70 -1.688852292e+00 -8.881256159e-01 4.274731739e+00 1.72 -1.608036968e+00 -8.663428223e-01 4.042247396e+00 1.74 -1.529894991e+00 -8.427477268e-01 3.820044280e+00 1.76 -1.454282373e+00 -8.162198127e-01 3.608631427e+00 1.78 -1.381255089e+00 -7.915323008e-01 3.404654145e+00 1.80 -1.310864252e+00 -7.671409283e-01 3.208917743e+00 1.82 -1.243141211e+00 -7.431311213e-01 3.021159733e+00 1.84 -1.178098067e+00 -7.194888927e-01 2.841189764e+00 1.86 -1.115729653e+00 -6.961909107e-01 2.668829969e+00 1.88 -1.056011125e+00 -6.732072452e-01 2.503911305e+00 1.90 -9.989018946e-01 -6.505015700e-01 2.346274128e+00 1.92 -9.443444808e-01 -6.280331299e-01 2.195767146e+00 1.94 -8.922650339e-01 -6.057551286e-01 2.052248187e+00 1.96 -8.425750251e-01 -5.836173561e-01 1.915580685e+00 1.98 -7.951847007e-01 -5.615452270e-01 1.785645239e+00 2.00 -7.500319715e-01 -5.393926176e-01 1.662353004e+00 2.02 -7.070506684e-01 -5.169965413e-01 1.545626176e+00 2.04 -6.661634066e-01 -4.941901806e-01 1.435392940e+00 2.06 -6.272817964e-01 -4.708027120e-01 1.331588707e+00 2.08 -5.903083361e-01 -4.466597962e-01 1.234152638e+00 2.10 -5.551454419e-01 -4.216293147e-01 1.142998636e+00 2.12 -5.217427591e-01 -3.958585226e-01 1.057860942e+00 2.14 -4.900642819e-01 -3.696000637e-01 9.784049814e-01 2.16 -4.600675180e-01 -3.431078963e-01 9.042939051e-01 2.18 -4.317071405e-01 -3.166375842e-01 8.351911603e-01 2.20 -4.049318841e-01 -2.904459906e-01 7.707570141e-01 2.22 -3.796887400e-01 -2.647847931e-01 7.106440248e-01 2.24 -3.559256996e-01 -2.398847351e-01 6.544830349e-01 2.26 -3.335891496e-01 -2.159710712e-01 6.018942352e-01 2.28 -3.126226944e-01 -1.932682189e-01 5.524993862e-01 2.30 -2.929670559e-01 -1.719988121e-01 5.059680025e-01 2.32 -2.745604299e-01 -1.523827812e-01 4.620115058e-01 2.34 -2.573388209e-01 -1.346402575e-01 4.203403050e-01 2.36 -2.412366372e-01 -1.189892363e-01 3.806637923e-01 2.38 -2.261866808e-01 -1.056468534e-01 3.426905322e-01 2.40 -2.121203921e-01 -9.482948529e-02 3.061289406e-01 2.42 -1.989679140e-01 -8.675081867e-02 2.706878845e-01 2.44 -1.866585804e-01 -8.162119809e-02 2.360785435e-01 2.46 -1.751366671e-01 -7.951366999e-02 2.021087321e-01 2.48 -1.643725764e-01 -8.025826590e-02 1.687508245e-01 2.50 -1.543388809e-01 -8.368110597e-02 1.359956936e-01 2.52 -1.450077456e-01 -8.961008495e-02 1.038357332e-01 2.54 -1.363508806e-01 -9.786658674e-02 7.226489032e-02 2.56 -1.283398905e-01 -1.082724335e-01 4.127781225e-02 2.58 -1.209462806e-01 -1.206256497e-01 1.086994626e-02 2.60 -1.141408373e-01 -1.347077615e-01 -1.894954724e-02 2.62 -1.078923345e-01 -1.502861827e-01 -4.812664740e-02 2.64 -1.021693808e-01 -1.671336728e-01 -7.659868569e-02 2.66 -9.694055319e-02 -1.850317964e-01 -1.043037250e-01 2.68 -9.217503110e-02 -2.037692652e-01 -1.311808604e-01 2.70 -8.784215720e-02 -2.231396524e-01 -1.571702138e-01 2.72 -8.391159249e-02 -2.429438185e-01 -1.822141233e-01 2.74 -8.035398370e-02 -2.629867468e-01 -2.062557436e-01 2.76 -7.714042394e-02 -2.830743938e-01 -2.292401273e-01 2.78 -7.424251216e-02 -3.030145246e-01 -2.511145489e-01 2.80 -7.163285517e-02 -3.226272403e-01 -2.718334541e-01 2.82 -6.928896664e-02 -3.418282239e-01 -2.914067432e-01 2.84 -6.719080465e-02 -3.605820853e-01 -3.098736428e-01 2.86 -6.531831549e-02 -3.788530740e-01 -3.272739393e-01 2.88 -6.365136958e-02 -3.966040279e-01 -3.436475707e-01 2.90 -6.216962360e-02 -4.137972488e-01 -3.590341095e-01 2.92 -6.084890990e-02 -4.304042809e-01 -3.734587063e-01 2.94 -5.966189239e-02 -4.464035520e-01 -3.869340170e-01 2.96 -5.858113484e-02 -4.617733591e-01 -3.994727269e-01 2.98 -5.757916009e-02 -4.764914981e-01 -4.110878465e-01 3.00 -5.662852064e-02 -4.905342483e-01 -4.217920563e-01 3.02 -5.570173515e-02 -5.038780891e-01 -4.315987543e-01 3.04 -5.477135220e-02 -5.164982197e-01 -4.405205375e-01 3.06 -5.380992712e-02 -5.283696434e-01 -4.485705128e-01 3.08 -5.279002398e-02 -5.394665266e-01 -4.557612274e-01 3.10 -5.168424378e-02 -5.497625359e-01 -4.621055365e-01 3.12 -5.046518169e-02 -5.592307317e-01 -4.676157347e-01 3.14 -4.910552745e-02 -5.678438608e-01 -4.723041073e-01 3.16 -4.758882755e-02 -5.755918784e-01 -4.761930222e-01 3.18 -4.592536109e-02 -5.825101845e-01 -4.793316938e-01 3.20 -4.412941579e-02 -5.886394878e-01 -4.817722005e-01 3.22 -4.221507117e-02 -5.940192114e-01 -4.835645011e-01 3.24 -4.019559768e-02 -5.986848221e-01 -4.847517539e-01 3.26 -3.808411436e-02 -6.026713369e-01 -4.853758435e-01 3.28 -3.589375792e-02 -6.060130356e-01 -4.854778875e-01 3.30 -3.363767679e-02 -6.087431662e-01 -4.850982244e-01 3.32 -3.132903193e-02 -6.108953733e-01 -4.842768169e-01 3.34 -2.898098239e-02 -6.125022071e-01 -4.830528360e-01 3.36 -2.660667346e-02 -6.135965852e-01 -4.814651381e-01 3.38 -2.421922863e-02 -6.142104301e-01 -4.795516442e-01 3.40 -2.183134789e-02 -6.143751932e-01 -4.773473025e-01 3.42 -1.945526245e-02 -6.141202777e-01 -4.748830052e-01 3.44 -1.710307771e-02 -6.134754087e-01 -4.721894591e-01 3.46 -1.478680163e-02 -6.124708779e-01 -4.692974076e-01 3.48 -1.251836065e-02 -6.111362764e-01 -4.662369843e-01 3.50 -1.030956090e-02 -6.095018153e-01 -4.630385912e-01 3.52 -8.171646230e-03 -6.075908418e-01 -4.597275820e-01 3.54 -6.110983752e-03 -6.054249740e-01 -4.563216416e-01 3.56 -4.129971163e-03 -6.030295216e-01 -4.528354262e-01 3.58 -2.230794129e-03 -6.004298198e-01 -4.492835721e-01 3.60 -4.155679110e-04 -5.976514356e-01 -4.456810792e-01 3.62 1.313675532e-03 -5.947198573e-01 -4.420431853e-01 3.64 2.954945909e-03 -5.916612106e-01 -4.383858738e-01 3.66 4.506340052e-03 -5.885013782e-01 -4.347253894e-01 3.68 5.966001329e-03 -5.852663688e-01 -4.310784936e-01 3.70 7.332120368e-03 -5.819821906e-01 -4.274625150e-01 3.72 8.602927395e-03 -5.786757125e-01 -4.238959295e-01 3.74 9.776693298e-03 -5.753729927e-01 -4.203973227e-01 3.76 1.085170721e-02 -5.721004907e-01 -4.169862198e-01 3.78 1.182627186e-02 -5.688851653e-01 -4.136832281e-01 3.80 1.269870019e-02 -5.657532012e-01 -4.105091627e-01 3.82 1.346732450e-02 -5.627316020e-01 -4.074862160e-01 3.84 1.412853130e-02 -5.598468917e-01 -4.046329138e-01 3.86 1.467484366e-02 -5.571146904e-01 -4.019480548e-01 3.88 1.510612185e-02 -5.545110538e-01 -3.994030139e-01 3.90 1.542416101e-02 -5.520029437e-01 -3.969640935e-01 3.92 1.563076219e-02 -5.495570574e-01 -3.945981927e-01 3.94 1.572763427e-02 -5.471399941e-01 -3.922729510e-01 3.96 1.571647116e-02 -5.447182816e-01 -3.899566842e-01 3.98 1.559882952e-02 -5.422572418e-01 -3.876188751e-01 4.00 1.537604872e-02 -5.397208220e-01 -3.852312628e-01 4.02 1.504944765e-02 -5.370717245e-01 -3.827649931e-01 4.04 1.462035011e-02 -5.342732604e-01 -3.801913420e-01 4.06 1.409010524e-02 -5.312877280e-01 -3.774806654e-01 4.08 1.346006304e-02 -5.280777117e-01 -3.746031889e-01 4.10 1.273159451e-02 -5.246049855e-01 -3.715283334e-01 4.12 1.190607176e-02 -5.208316400e-01 -3.682254011e-01 4.14 1.098513275e-02 -5.167191598e-01 -3.646633388e-01 4.16 9.974284190e-03 -5.122286771e-01 -3.608177848e-01 4.18 8.882349283e-03 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