# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-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 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 1.364881085e+02 nan nan 0.98 1.351790480e+02 nan nan 1.00 1.339457058e+02 nan nan 1.02 1.327655212e+02 nan nan 1.04 1.316509016e+02 nan nan 1.06 1.306096582e+02 1.354119994e+02 nan 1.08 1.296747303e+02 1.342703359e+02 1.359092867e+02 1.10 1.288357324e+02 1.332140513e+02 1.346242558e+02 1.12 1.153797282e+02 1.322129003e+02 1.334443033e+02 1.14 8.049935611e+01 1.312698245e+02 1.323590921e+02 1.16 5.286553711e+01 1.303968210e+02 1.313757810e+02 1.18 3.289688667e+01 1.295959364e+02 1.305015485e+02 1.20 1.951282025e+01 1.288659151e+02 1.297246982e+02 1.22 1.065771930e+01 1.253467478e+02 1.290359402e+02 1.24 5.396114707e+00 8.560030578e+01 1.182966464e+02 1.26 2.421988886e+00 5.716349113e+01 9.180233249e+01 1.28 7.615150743e-01 3.811006783e+01 6.733613990e+01 1.30 -2.485954206e-01 2.542473801e+01 4.887813267e+01 1.32 -8.994917882e-01 1.697203678e+01 3.546590915e+01 1.34 -1.307553312e+00 1.073393631e+01 2.565686539e+01 1.36 -1.570774576e+00 6.073156273e+00 1.829000867e+01 1.38 -1.782108102e+00 2.752986403e+00 1.263938414e+01 1.40 -1.992220444e+00 6.952537518e-01 8.396526379e+00 1.42 -2.189285712e+00 -4.690115579e-01 5.239961429e+00 1.44 -2.369301108e+00 -1.106020371e+00 2.966861135e+00 1.46 -2.534379734e+00 -1.474496770e+00 1.355522702e+00 1.48 -2.682339383e+00 -1.704021850e+00 2.389886057e-01 1.50 -2.811343410e+00 -1.874034430e+00 -5.457275178e-01 1.52 -2.921897734e+00 -2.034601169e+00 -1.075049703e+00 1.54 -3.011901915e+00 -2.190353182e+00 -1.428644629e+00 1.56 -3.079564133e+00 -2.333952940e+00 -1.658989165e+00 1.58 -3.128686194e+00 -2.464039788e+00 -1.827421722e+00 1.60 -3.167245928e+00 -2.586527558e+00 -1.960627841e+00 1.62 -3.194654197e+00 -2.700126513e+00 -2.093969227e+00 1.64 -3.202331246e+00 -2.797320164e+00 -2.243331935e+00 1.66 -3.193270178e+00 -2.877243274e+00 -2.393648992e+00 1.68 -3.177696548e+00 -2.943143609e+00 -2.517096724e+00 1.70 -3.164628954e+00 -2.997582650e+00 -2.620687117e+00 1.72 -3.157156604e+00 -3.047022066e+00 -2.713185532e+00 1.74 -3.151188344e+00 -3.091398265e+00 -2.793260103e+00 1.76 -3.144156365e+00 -3.124720035e+00 -2.867180157e+00 1.78 -3.128275517e+00 -3.146389115e+00 -2.938003529e+00 1.80 -3.097790227e+00 -3.156679759e+00 -3.000989455e+00 1.82 -3.055453899e+00 -3.157077241e+00 -3.055044347e+00 1.84 -3.006197042e+00 -3.151036378e+00 -3.097223542e+00 1.86 -2.955338310e+00 -3.141546310e+00 -3.127256343e+00 1.88 -2.901527434e+00 -3.131925705e+00 -3.149994753e+00 1.90 -2.843564013e+00 -3.121879160e+00 -3.167892810e+00 1.92 -2.781567037e+00 -3.110997013e+00 -3.182348376e+00 1.94 -2.713916141e+00 -3.097638727e+00 -3.195541905e+00 1.96 -2.639494775e+00 -3.079219354e+00 -3.206464235e+00 1.98 -2.560853433e+00 -3.051406609e+00 -3.208881268e+00 2.00 -2.483872730e+00 -3.012883512e+00 -3.192587400e+00 2.02 -2.415707729e+00 -2.965626609e+00 -3.148991330e+00 2.04 -2.364286228e+00 -2.913987942e+00 -3.087529249e+00 2.06 -2.327343825e+00 -2.863510838e+00 -3.023082706e+00 2.08 -2.303198189e+00 -2.817403318e+00 -2.966372305e+00 2.10 -2.290059329e+00 -2.770370219e+00 -2.915944543e+00 2.12 -2.282807789e+00 -2.721154595e+00 -2.874296670e+00 2.14 -2.277196409e+00 -2.669558916e+00 -2.842653279e+00 2.16 -2.268224958e+00 -2.617192545e+00 -2.819556904e+00 2.18 -2.251234365e+00 -2.569710270e+00 -2.801803582e+00 2.20 -2.222019992e+00 -2.533858190e+00 -2.785272983e+00 2.22 -2.171105502e+00 -2.504209085e+00 -2.763198768e+00 2.24 -2.103440440e+00 -2.477793034e+00 -2.729646576e+00 2.26 -2.028667048e+00 -2.450633131e+00 -2.684322152e+00 2.28 -1.957791368e+00 -2.417512014e+00 -2.630588060e+00 2.30 -1.900536922e+00 -2.373717112e+00 -2.573719000e+00 2.32 -1.855817690e+00 -2.318456165e+00 -2.520627589e+00 2.34 -1.809954108e+00 -2.247677877e+00 -2.480199448e+00 2.36 -1.764557449e+00 -2.164233521e+00 -2.451858157e+00 2.38 -1.721599624e+00 -2.083750233e+00 -2.421568214e+00 2.40 -1.683378361e+00 -2.018760805e+00 -2.389088491e+00 2.42 -1.651422253e+00 -1.972754416e+00 -2.354453677e+00 2.44 -1.627352230e+00 -1.941328197e+00 -2.318096739e+00 2.46 -1.611331236e+00 -1.928371361e+00 -2.280617063e+00 2.48 -1.600564947e+00 -1.929804828e+00 -2.242956322e+00 2.50 -1.592104629e+00 -1.931691367e+00 -2.207009837e+00 2.52 -1.582629486e+00 -1.931421007e+00 -2.174393493e+00 2.54 -1.567672560e+00 -1.926677934e+00 -2.144757568e+00 2.56 -1.546390416e+00 -1.915194406e+00 -2.113459695e+00 2.58 -1.516277081e+00 -1.896314518e+00 -2.077811358e+00 2.60 -1.478052013e+00 -1.870583800e+00 -2.035895722e+00 2.62 -1.435929729e+00 -1.838888704e+00 -1.986443790e+00 2.64 -1.394319776e+00 -1.802105555e+00 -1.916603445e+00 2.66 -1.357446298e+00 -1.761376873e+00 -1.836545981e+00 2.68 -1.328738613e+00 -1.718899892e+00 -1.754101233e+00 2.70 -1.312784912e+00 -1.675436733e+00 -1.675717835e+00 2.72 -1.308450258e+00 -1.628551044e+00 -1.606719891e+00 2.74 -1.304536391e+00 -1.579445387e+00 -1.552291428e+00 2.76 -1.300036266e+00 -1.529519770e+00 -1.517674987e+00 2.78 -1.294982538e+00 -1.480459577e+00 -1.506584679e+00 2.80 -1.288113394e+00 -1.433765717e+00 -1.507143863e+00 2.82 -1.278142081e+00 -1.393628963e+00 -1.513363201e+00 2.84 -1.264004498e+00 -1.361920272e+00 -1.521942106e+00 2.86 -1.245341814e+00 -1.339517067e+00 -1.529861808e+00 2.88 -1.222100280e+00 -1.326361020e+00 -1.534573234e+00 2.90 -1.194677691e+00 -1.322172530e+00 -1.534113264e+00 2.92 -1.163488078e+00 -1.326627884e+00 -1.526564473e+00 2.94 -1.128929188e+00 -1.337556174e+00 -1.509983637e+00 2.96 -1.091766341e+00 -1.350474225e+00 -1.483151337e+00 2.98 -1.054255739e+00 -1.362353930e+00 -1.444730523e+00 3.00 -1.018895035e+00 -1.370915043e+00 -1.400609007e+00 3.02 -9.871258064e-01 -1.373880399e+00 -1.352273687e+00 3.04 -9.601183547e-01 -1.368990633e+00 -1.302210323e+00 3.06 -9.389910729e-01 -1.354467647e+00 -1.252916153e+00 3.08 -9.247300097e-01 -1.329066393e+00 -1.207729415e+00 3.10 -9.182981516e-01 -1.293623054e+00 -1.170437779e+00 3.12 -9.171798372e-01 -1.249843383e+00 -1.138893842e+00 3.14 -9.177239935e-01 -1.199183973e+00 -1.109990341e+00 3.16 -9.184737087e-01 -1.145743121e+00 -1.084993426e+00 3.18 -9.188784827e-01 -1.093600889e+00 -1.065130396e+00 3.20 -9.189682911e-01 -1.046836580e+00 -1.051627262e+00 3.22 -9.187299098e-01 -1.009517338e+00 -1.045727266e+00 3.24 -9.179989745e-01 -9.853979776e-01 -1.048131545e+00 3.26 -9.161887178e-01 -9.681582933e-01 -1.057291439e+00 3.28 -9.127927196e-01 -9.525573320e-01 -1.071132685e+00 3.30 -9.085101341e-01 -9.389731376e-01 -1.087576997e+00 3.32 -9.047995659e-01 -9.276465192e-01 -1.104257569e+00 3.34 -9.007832470e-01 -9.187710806e-01 -1.118746885e+00 3.36 -8.960617143e-01 -9.125402613e-01 -1.128621554e+00 3.38 -8.911382954e-01 -9.091476062e-01 -1.131457878e+00 3.40 -8.865156537e-01 -9.087867161e-01 -1.124832834e+00 3.42 -8.830031012e-01 -9.116951851e-01 -1.107254215e+00 3.44 -8.822124512e-01 -9.177001149e-01 -1.080525445e+00 3.46 -8.825284856e-01 -9.257108851e-01 -1.047206402e+00 3.48 -8.824056303e-01 -9.346187144e-01 -1.009854405e+00 3.50 -8.824234142e-01 -9.434511233e-01 -9.710264462e-01 3.52 -8.831524802e-01 -9.513356260e-01 -9.333409613e-01 3.54 -8.851636981e-01 -9.574254149e-01 -8.996413752e-01 3.56 -8.890409573e-01 -9.608737318e-01 -8.728197343e-01 3.58 -8.953739619e-01 -9.608339624e-01 -8.557228478e-01 3.60 -9.022945806e-01 -9.564591246e-01 -8.440474429e-01 3.62 -9.083357165e-01 -9.470888990e-01 -8.325563182e-01 3.64 -9.135113886e-01 -9.335719821e-01 -8.216029971e-01 3.66 -9.178439770e-01 -9.173773093e-01 -8.115444333e-01 3.68 -9.213549726e-01 -8.999114095e-01 -8.027380067e-01 3.70 -9.240656833e-01 -8.825835250e-01 -7.955402341e-01 3.72 -9.260135459e-01 -8.667887949e-01 -7.902764044e-01 3.74 -9.272426988e-01 -8.537675877e-01 -7.870346238e-01 3.76 -9.277828389e-01 -8.446649349e-01 -7.857851030e-01 3.78 -9.276627478e-01 -8.406819707e-01 -7.865224164e-01 3.80 -9.269096652e-01 -8.428841523e-01 -7.892401925e-01 3.82 -9.255344143e-01 -8.475638627e-01 -7.938994361e-01 3.84 -9.235417349e-01 -8.526441452e-01 -8.004288358e-01 3.86 -9.209383478e-01 -8.580947249e-01 -8.087555573e-01 3.88 -9.177338373e-01 -8.638853114e-01 -8.188065579e-01 3.90 -9.140120416e-01 -8.699857381e-01 -8.305089126e-01 3.92 -9.099356003e-01 -8.763656530e-01 -8.437892556e-01 3.94 -9.056634971e-01 -8.829895837e-01 -8.585743107e-01 3.96 -9.013163791e-01 -8.898084135e-01 -8.747317327e-01 3.98 -8.970048478e-01 -8.967714988e-01 -8.917978746e-01 4.00 -8.928412646e-01 -9.038324344e-01 -9.091947454e-01 4.02 -8.889387699e-01 -9.109473213e-01 -9.263848125e-01 4.04 -8.854146732e-01 -9.180585882e-01 -9.428887210e-01 4.06 -8.823927026e-01 -9.250850815e-01 -9.583450725e-01 4.08 -8.799261867e-01 -9.319434922e-01 -9.724192014e-01 4.10 -8.780282859e-01 -9.385506317e-01 -9.847764747e-01 4.12 -8.767116823e-01 -9.448230858e-01 -9.950819299e-01 4.14 -8.759897308e-01 -9.506776356e-01 -1.003000781e+00 4.16 -8.758709804e-01 -9.560308274e-01 -1.008197931e+00 4.18 -8.762762599e-01 -9.607994798e-01 -1.010431507e+00 4.20 -8.770450779e-01 -9.649000171e-01 -1.009978194e+00 4.22 -8.780135667e-01 -9.682487756e-01 -1.007258402e+00 4.24 -8.790181007e-01 -9.707620287e-01 -1.002668697e+00 4.26 -8.798947933e-01 -9.723572542e-01 -9.966072272e-01 4.28 -8.804768329e-01 -9.729579140e-01 -9.894811605e-01 4.30 -8.805952873e-01 -9.724952863e-01 -9.817021578e-01 4.32 -8.801166762e-01 -9.709430987e-01 -9.736817659e-01 4.34 -8.790267141e-01 -9.682964729e-01 -9.658374864e-01 4.36 -8.773406813e-01 -9.646003845e-01 -9.586623822e-01 4.38 -8.750771970e-01 -9.599394239e-01 -9.527152465e-01 4.40 -8.722438077e-01 -9.543999464e-01 -9.475318250e-01 4.42 -8.688221013e-01 -9.480717614e-01 -9.417767880e-01 4.44 -8.647981978e-01 -9.410595229e-01 -9.355464828e-01 4.46 -8.602492356e-01 -9.334713136e-01 -9.289800870e-01 4.48 -8.553050412e-01 -9.254155804e-01 -9.222173760e-01 4.50 -8.500954385e-01 -9.170006717e-01 -9.153979690e-01 4.52 -8.447501384e-01 -9.083347561e-01 -9.086612764e-01 4.54 -8.393995653e-01 -8.995243722e-01 -9.021442540e-01 4.56 -8.341776215e-01 -8.906640601e-01 -8.959660551e-01 4.58 -8.291478607e-01 -8.818532823e-01 -8.902391792e-01 4.60 -8.242423366e-01 -8.732517619e-01 -8.850760720e-01 4.62 -8.193817167e-01 -8.650394805e-01 -8.805891078e-01 4.64 -8.145062560e-01 -8.573965378e-01 -8.768908497e-01 4.66 -8.095641508e-01 -8.504755469e-01 -8.740562401e-01 4.68 -8.044981397e-01 -8.443277634e-01 -8.720269450e-01 4.70 -7.992488601e-01 -8.389780545e-01 -8.707110575e-01 4.72 -7.937560321e-01 -8.344511439e-01 -8.700163775e-01 4.74 -7.879790493e-01 -8.307718527e-01 -8.698507948e-01 4.76 -7.819138788e-01 -8.279649229e-01 -8.701219669e-01 4.78 -7.755590741e-01 -8.260551808e-01 -8.707375890e-01 4.80 -7.689134283e-01 -8.250673382e-01 -8.716052033e-01 4.82 -7.619800326e-01 -8.250262115e-01 -8.726324716e-01 4.84 -7.548814234e-01 -8.259498862e-01 -8.737265931e-01 4.86 -7.478349714e-01 -8.277337510e-01 -8.747946960e-01 4.88 -7.410383221e-01 -8.301546296e-01 -8.757439653e-01 4.90 -7.346876425e-01 -8.329847415e-01 -8.764816769e-01 4.92 -7.289790955e-01 -8.360014882e-01 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