# 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 = CrFeH2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 3.249163073e+02 3.249163073e+02 1.08 3.148614449e+02 3.148614449e+02 1.10 3.064362705e+02 3.064362705e+02 1.12 2.993404824e+02 2.993404824e+02 1.14 2.933427198e+02 2.933427198e+02 1.16 2.883696888e+02 2.883696888e+02 1.18 2.843706174e+02 2.843706174e+02 1.20 2.812087385e+02 2.812087385e+02 1.22 2.787006396e+02 2.787006396e+02 1.24 2.766431423e+02 2.766431423e+02 1.26 2.748157629e+02 2.748157629e+02 1.28 2.731230109e+02 2.731230109e+02 1.30 2.715978163e+02 2.715978163e+02 1.32 2.702742832e+02 2.702742832e+02 1.34 2.691340103e+02 2.691340103e+02 1.36 2.681720019e+02 2.681720019e+02 1.38 2.395802863e+02 2.395802863e+02 1.40 2.057419541e+02 2.057419541e+02 1.42 1.607373964e+02 1.607373964e+02 1.44 1.241890522e+02 1.241890522e+02 1.46 9.549985971e+01 9.549985971e+01 1.48 7.388374897e+01 7.388374897e+01 1.50 5.805780854e+01 5.805780854e+01 1.52 4.592420279e+01 4.592420279e+01 1.54 3.616953152e+01 3.616953152e+01 1.56 2.808961252e+01 2.808961252e+01 1.58 2.129712391e+01 2.129712391e+01 1.60 1.560997069e+01 1.560997069e+01 1.62 1.086559798e+01 1.086559798e+01 1.64 7.075415144e+00 7.075415144e+00 1.66 4.197733646e+00 4.197733646e+00 1.68 2.064082570e+00 2.064082570e+00 1.70 5.107473618e-01 5.107473618e-01 1.72 -6.787578455e-01 -6.787578455e-01 1.74 -1.611059333e+00 -1.611059333e+00 1.76 -2.283921685e+00 -2.283921685e+00 1.78 -2.702427953e+00 -2.702427953e+00 1.80 -2.914197212e+00 -2.914197212e+00 1.82 -3.005697589e+00 -3.005697589e+00 1.84 -3.037837554e+00 -3.037837554e+00 1.86 -3.036359269e+00 -3.036359269e+00 1.88 -3.054799297e+00 -3.054799297e+00 1.90 -3.113445262e+00 -3.113445262e+00 1.92 -3.194918965e+00 -3.194918965e+00 1.94 -3.275234123e+00 -3.275234123e+00 1.96 -3.334221171e+00 -3.334221171e+00 1.98 -3.374120295e+00 -3.374120295e+00 2.00 -3.394587218e+00 -3.394587218e+00 2.02 -3.391900982e+00 -3.391900982e+00 2.04 -3.372981895e+00 -3.372981895e+00 2.06 -3.351638376e+00 -3.351638376e+00 2.08 -3.334633409e+00 -3.334633409e+00 2.10 -3.323377400e+00 -3.323377400e+00 2.12 -3.315734384e+00 -3.315734384e+00 2.14 -3.311480131e+00 -3.311480131e+00 2.16 -3.307708021e+00 -3.307708021e+00 2.18 -3.297334464e+00 -3.297334464e+00 2.20 -3.268437926e+00 -3.268437926e+00 2.22 -3.218638449e+00 -3.218638449e+00 2.24 -3.150302256e+00 -3.150302256e+00 2.26 -3.069379226e+00 -3.069379226e+00 2.28 -2.984667754e+00 -2.984667754e+00 2.30 -2.907954480e+00 -2.907954480e+00 2.32 -2.847353649e+00 -2.847353649e+00 2.34 -2.802316089e+00 -2.802316089e+00 2.36 -2.768350244e+00 -2.768350244e+00 2.38 -2.743074091e+00 -2.743074091e+00 2.40 -2.724876425e+00 -2.724876425e+00 2.42 -2.713785693e+00 -2.713785693e+00 2.44 -2.710478206e+00 -2.710478206e+00 2.46 -2.713775064e+00 -2.713775064e+00 2.48 -2.718298730e+00 -2.718298730e+00 2.50 -2.715460322e+00 -2.715460322e+00 2.52 -2.704202632e+00 -2.704202632e+00 2.54 -2.683771746e+00 -2.683771746e+00 2.56 -2.653568589e+00 -2.653568589e+00 2.58 -2.613899386e+00 -2.613899386e+00 2.60 -2.565123466e+00 -2.565123466e+00 2.62 -2.508557926e+00 -2.508557926e+00 2.64 -2.446053293e+00 -2.446053293e+00 2.66 -2.378869695e+00 -2.378869695e+00 2.68 -2.308351731e+00 -2.308351731e+00 2.70 -2.236349549e+00 -2.236349549e+00 2.72 -2.163620001e+00 -2.163620001e+00 2.74 -2.092985045e+00 -2.092985045e+00 2.76 -2.027577020e+00 -2.027577020e+00 2.78 -1.968570050e+00 -1.968570050e+00 2.80 -1.900454756e+00 -1.900454756e+00 2.82 -1.835824440e+00 -1.835824440e+00 2.84 -1.777456855e+00 -1.777456855e+00 2.86 -1.726490741e+00 -1.726490741e+00 2.88 -1.682269286e+00 -1.682269286e+00 2.90 -1.645500898e+00 -1.645500898e+00 2.92 -1.617297271e+00 -1.617297271e+00 2.94 -1.597217619e+00 -1.597217619e+00 2.96 -1.583212171e+00 -1.583212171e+00 2.98 -1.572758957e+00 -1.572758957e+00 3.00 -1.562617937e+00 -1.562617937e+00 3.02 -1.551352620e+00 -1.551352620e+00 3.04 -1.529370122e+00 -1.529370122e+00 3.06 -1.496489093e+00 -1.496489093e+00 3.08 -1.451213479e+00 -1.451213479e+00 3.10 -1.393246051e+00 -1.393246051e+00 3.12 -1.325468782e+00 -1.325468782e+00 3.14 -1.251220635e+00 -1.251220635e+00 3.16 -1.174357875e+00 -1.174357875e+00 3.18 -1.097244392e+00 -1.097244392e+00 3.20 -1.025441156e+00 -1.025441156e+00 3.22 -9.644313642e-01 -9.644313642e-01 3.24 -9.182554924e-01 -9.182554924e-01 3.26 -8.815013576e-01 -8.815013576e-01 3.28 -8.492683384e-01 -8.492683384e-01 3.30 -8.212828677e-01 -8.212828677e-01 3.32 -7.971752725e-01 -7.971752725e-01 3.34 -7.765503413e-01 -7.765503413e-01 3.36 -7.590183719e-01 -7.590183719e-01 3.38 -7.441995117e-01 -7.441995117e-01 3.40 -7.317151615e-01 -7.317151615e-01 3.42 -7.210102286e-01 -7.210102286e-01 3.44 -7.113555379e-01 -7.113555379e-01 3.46 -7.019320885e-01 -7.019320885e-01 3.48 -6.920235281e-01 -6.920235281e-01 3.50 -6.811345246e-01 -6.811345246e-01 3.52 -6.691343844e-01 -6.691343844e-01 3.54 -6.559579776e-01 -6.559579776e-01 3.56 -6.415482147e-01 -6.415482147e-01 3.58 -6.258575638e-01 -6.258575638e-01 3.60 -6.088501553e-01 -6.088501553e-01 3.62 -5.905593457e-01 -5.905593457e-01 3.64 -5.718349353e-01 -5.718349353e-01 3.66 -5.538839179e-01 -5.538839179e-01 3.68 -5.378734531e-01 -5.378734531e-01 3.70 -5.248837389e-01 -5.248837389e-01 3.72 -5.158421273e-01 -5.158421273e-01 3.74 -5.114894143e-01 -5.114894143e-01 3.76 -5.124690413e-01 -5.124690413e-01 3.78 -5.193725000e-01 -5.193725000e-01 3.80 -5.326229819e-01 -5.326229819e-01 3.82 -5.490720655e-01 -5.490720655e-01 3.84 -5.669047699e-01 -5.669047699e-01 3.86 -5.858281890e-01 -5.858281890e-01 3.88 -6.055491526e-01 -6.055491526e-01 3.90 -6.257742992e-01 -6.257742992e-01 3.92 -6.462100346e-01 -6.462100346e-01 3.94 -6.666085690e-01 -6.666085690e-01 3.96 -6.868395640e-01 -6.868395640e-01 3.98 -7.067922475e-01 -7.067922475e-01 4.00 -7.263670479e-01 -7.263670479e-01 4.02 -7.454706346e-01 -7.454706346e-01 4.04 -7.640113536e-01 -7.640113536e-01 4.06 -7.818731416e-01 -7.818731416e-01 4.08 -7.989349782e-01 -7.989349782e-01 4.10 -8.150773763e-01 -8.150773763e-01 4.12 -8.301821164e-01 -8.301821164e-01 4.14 -8.441322151e-01 -8.441322151e-01 4.16 -8.568119034e-01 -8.568119034e-01 4.18 -8.680761838e-01 -8.680761838e-01 4.20 -8.776826332e-01 -8.776826332e-01 4.22 -8.853697771e-01 -8.853697771e-01 4.24 -8.908763463e-01 -8.908763463e-01 4.26 -8.939424752e-01 -8.939424752e-01 4.28 -8.943157438e-01 -8.943157438e-01 4.30 -8.917761580e-01 -8.917761580e-01 4.32 -8.864271440e-01 -8.864271440e-01 4.34 -8.785677304e-01 -8.785677304e-01 4.36 -8.684938659e-01 -8.684938659e-01 4.38 -8.565062654e-01 -8.565062654e-01 4.40 -8.429063065e-01 -8.429063065e-01 4.42 -8.280228734e-01 -8.280228734e-01 4.44 -8.122981001e-01 -8.122981001e-01 4.46 -7.962029065e-01 -7.962029065e-01 4.48 -7.802092763e-01 -7.802092763e-01 4.50 -7.647900776e-01 -7.647900776e-01 4.52 -7.504188325e-01 -7.504188325e-01 4.54 -7.375668777e-01 -7.375668777e-01 4.56 -7.266833100e-01 -7.266833100e-01 4.58 -7.180883676e-01 -7.180883676e-01 4.60 -7.118345879e-01 -7.118345879e-01 4.62 -7.079417926e-01 -7.079417926e-01 4.64 -7.064302654e-01 -7.064302654e-01 4.66 -7.072533429e-01 -7.072533429e-01 4.68 -7.100957118e-01 -7.100957118e-01 4.70 -7.145688740e-01 -7.145688740e-01 4.72 -7.202841677e-01 -7.202841677e-01 4.74 -7.268529082e-01 -7.268529082e-01 4.76 -7.338862590e-01 -7.338862590e-01 4.78 -7.409952288e-01 -7.409952288e-01 4.80 -7.477904736e-01 -7.477904736e-01 4.82 -7.538836173e-01 -7.538836173e-01 4.84 -7.589010627e-01 -7.589010627e-01 4.86 -7.625528078e-01 -7.625528078e-01 4.88 -7.645788605e-01 -7.645788605e-01 4.90 -7.647423500e-01 -7.647423500e-01 4.92 -7.629677378e-01 -7.629677378e-01 4.94 -7.592449138e-01 -7.592449138e-01 4.96 -7.535706038e-01 -7.535706038e-01 4.98 -7.460694580e-01 -7.460694580e-01 5.00 -7.369775613e-01 -7.369775613e-01 5.02 -7.265342092e-01 -7.265342092e-01 5.04 -7.149787386e-01 -7.149787386e-01 5.06 -7.025501605e-01 -7.025501605e-01 5.08 -6.894870565e-01 -6.894870565e-01 5.10 -6.760295988e-01 -6.760295988e-01 5.12 -6.624372643e-01 -6.624372643e-01 5.14 -6.490109095e-01 -6.490109095e-01 5.16 -6.359167413e-01 -6.359167413e-01 5.18 -6.232441230e-01 -6.232441230e-01 5.20 -6.110827241e-01 -6.110827241e-01 5.22 -5.995231948e-01 -5.995231948e-01 5.24 -5.886574223e-01 -5.886574223e-01 5.26 -5.785785360e-01 -5.785785360e-01 5.28 -5.693562514e-01 -5.693562514e-01 5.30 -5.609707953e-01 -5.609707953e-01 5.32 -5.533930729e-01 -5.533930729e-01 5.34 -5.465954636e-01 -5.465954636e-01 5.36 -5.405509954e-01 -5.405509954e-01 5.38 -5.352325912e-01 -5.352325912e-01 5.40 -5.304584637e-01 -5.304584637e-01 5.42 -5.261677036e-01 -5.261677036e-01 5.44 -5.223484831e-01 -5.223484831e-01 5.46 -5.189890356e-01 -5.189890356e-01 5.48 -5.160776825e-01 -5.160776825e-01 5.50 -5.136027975e-01 -5.136027975e-01 5.52 -5.115527890e-01 -5.115527890e-01 5.54 -5.099159156e-01 -5.099159156e-01 5.56 -5.086806706e-01 -5.086806706e-01 5.58 -5.078360738e-01 -5.078360738e-01 5.60 -5.073686448e-01 -5.073686448e-01 5.62 -5.072148317e-01 -5.072148317e-01 5.64 -5.072966191e-01 -5.072966191e-01 5.66 -5.075373251e-01 -5.075373251e-01 5.68 -5.078649266e-01 -5.078649266e-01 5.70 -5.082086349e-01 -5.082086349e-01 5.72 -5.084975765e-01 -5.084975765e-01 5.74 -5.086609288e-01 -5.086609288e-01 5.76 -5.086279499e-01 -5.086279499e-01 5.78 -5.083279723e-01 -5.083279723e-01 5.80 -5.076904281e-01 -5.076904281e-01 5.82 -5.066447289e-01 -5.066447289e-01 5.84 -5.051203879e-01 -5.051203879e-01 5.86 -5.030469130e-01 -5.030469130e-01 5.88 -5.003537335e-01 -5.003537335e-01 5.90 -4.969756604e-01 -4.969756604e-01 5.92 -4.929419065e-01 -4.929419065e-01 5.94 -4.883685441e-01 -4.883685441e-01 5.96 -4.833765316e-01 -4.833765316e-01 5.98 -4.780870524e-01 -4.780870524e-01 6.00 -4.726213533e-01 -4.726213533e-01