# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Al # implementation = 2025--Sharifi-H--Cu-Al--LAMMPS--ipr1 # composition = Al2Cu # 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 2025-07-01 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 1.395952475e+02 0.92 1.278222638e+02 0.94 1.172004879e+02 0.96 1.076046634e+02 0.98 9.892182603e+01 1.00 9.105084796e+01 1.02 8.390172638e+01 1.04 7.739473109e+01 1.06 7.145948527e+01 1.08 6.603403416e+01 1.10 6.106394366e+01 1.12 5.650144853e+01 1.14 5.230466262e+01 1.16 4.843685503e+01 1.18 4.486579828e+01 1.20 4.156318696e+01 1.22 3.850412220e+01 1.24 3.566665834e+01 1.26 3.303140677e+01 1.28 3.058119240e+01 1.30 2.830075053e+01 1.32 2.617646759e+01 1.34 2.419615930e+01 1.36 2.234888028e+01 1.38 2.062476105e+01 1.40 1.901486635e+01 1.42 1.751107172e+01 1.44 1.610596180e+01 1.46 1.479272890e+01 1.48 1.356510280e+01 1.50 1.241731363e+01 1.52 1.134403942e+01 1.54 1.034035989e+01 1.56 9.401717041e+00 1.58 8.523881278e+00 1.60 7.702919452e+00 1.62 6.935157425e+00 1.64 6.217155586e+00 1.66 5.545694053e+00 1.68 4.917759478e+00 1.70 4.330532938e+00 1.72 3.781378742e+00 1.74 3.267834010e+00 1.76 2.787598762e+00 1.78 2.338517535e+00 1.80 1.918568009e+00 1.82 1.525868925e+00 1.84 1.158672874e+00 1.86 8.153579897e-01 1.88 4.944200812e-01 1.90 1.944651846e-01 1.92 -8.579751585e-02 1.94 -3.475624255e-01 1.96 -5.919362024e-01 1.98 -8.199528047e-01 2.00 -1.032582347e+00 2.02 -1.230735452e+00 2.04 -1.415256241e+00 2.06 -1.586849061e+00 2.08 -1.746146863e+00 2.10 -1.893764385e+00 2.12 -2.030297668e+00 2.14 -2.156323376e+00 2.16 -2.272398310e+00 2.18 -2.379059103e+00 2.20 -2.476822064e+00 2.22 -2.566183157e+00 2.24 -2.647618093e+00 2.26 -2.721582512e+00 2.28 -2.788512254e+00 2.30 -2.848823703e+00 2.32 -2.902914174e+00 2.34 -2.951162364e+00 2.36 -2.993928831e+00 2.38 -3.031556509e+00 2.40 -3.064371242e+00 2.42 -3.092682340e+00 2.44 -3.116783148e+00 2.46 -3.136888135e+00 2.48 -3.148740634e+00 2.50 -3.147304788e+00 2.52 -3.157876677e+00 2.54 -3.165690576e+00 2.56 -3.171030776e+00 2.58 -3.174154379e+00 2.60 -3.175293611e+00 2.62 -3.174657962e+00 2.64 -3.172436158e+00 2.66 -3.168797970e+00 2.68 -3.163895895e+00 2.70 -3.157866687e+00 2.72 -3.150832780e+00 2.74 -3.142903589e+00 2.76 -3.134176708e+00 2.78 -3.124739011e+00 2.80 -3.114667662e+00 2.82 -3.104031045e+00 2.84 -3.092889611e+00 2.86 -3.081296661e+00 2.88 -3.069299059e+00 2.90 -3.056937881e+00 2.92 -3.044249020e+00 2.94 -3.031263725e+00 2.96 -3.018009101e+00 2.98 -3.004508565e+00 3.00 -2.990782253e+00 3.02 -2.976597391e+00 3.04 -2.958860662e+00 3.06 -2.936271156e+00 3.08 -2.921999607e+00 3.10 -2.907749722e+00 3.12 -2.893354711e+00 3.14 -2.878819190e+00 3.16 -2.864146743e+00 3.18 -2.849340084e+00 3.20 -2.834401212e+00 3.22 -2.819331539e+00 3.24 -2.804132015e+00 3.26 -2.788803228e+00 3.28 -2.773345499e+00 3.30 -2.757758966e+00 3.32 -2.742043652e+00 3.34 -2.726199528e+00 3.36 -2.710226570e+00 3.38 -2.694124803e+00 3.40 -2.677894338e+00 3.42 -2.661535409e+00 3.44 -2.645048401e+00 3.46 -2.628433867e+00 3.48 -2.611692554e+00 3.50 -2.594825409e+00 3.52 -2.577833595e+00 3.54 -2.560718495e+00 3.56 -2.543481716e+00 3.58 -2.526125095e+00 3.60 -2.508650694e+00 3.62 -2.491060797e+00 3.64 -2.473357912e+00 3.66 -2.455544756e+00 3.68 -2.437624260e+00 3.70 -2.419599549e+00 3.72 -2.401473942e+00 3.74 -2.383250939e+00 3.76 -2.364934211e+00 3.78 -2.346527592e+00 3.80 -2.328035064e+00 3.82 -2.309460750e+00 3.84 -2.290808900e+00 3.86 -2.272083881e+00 3.88 -2.253290166e+00 3.90 -2.234432323e+00 3.92 -2.215515002e+00 3.94 -2.196542926e+00 3.96 -2.177520880e+00 3.98 -2.158453700e+00 4.00 -2.139346265e+00 4.02 -2.120203481e+00 4.04 -2.101030280e+00 4.06 -2.081831605e+00 4.08 -2.062612403e+00 4.10 -2.043377615e+00 4.12 -2.024132172e+00 4.14 -2.004880982e+00 4.16 -1.985628925e+00 4.18 -1.966380849e+00 4.20 -1.947141558e+00 4.22 -1.927915809e+00 4.24 -1.908708307e+00 4.26 -1.888543013e+00 4.28 -1.847189478e+00 4.30 -1.723754662e+00 4.32 -1.490083382e+00 4.34 -1.370383045e+00 4.36 -1.356735757e+00 4.38 -1.343150939e+00 4.40 -1.329629479e+00 4.42 -1.316172261e+00 4.44 -1.302780164e+00 4.46 -1.289454061e+00 4.48 -1.276194817e+00 4.50 -1.263003289e+00 4.52 -1.249880323e+00 4.54 -1.236826757e+00 4.56 -1.223843414e+00 4.58 -1.210931106e+00 4.60 -1.198090631e+00 4.62 -1.185322773e+00 4.64 -1.172628299e+00 4.66 -1.160007960e+00 4.68 -1.147462491e+00 4.70 -1.134992609e+00 4.72 -1.122599013e+00 4.74 -1.110282381e+00 4.76 -1.098043375e+00 4.78 -1.085882633e+00 4.80 -1.073800776e+00 4.82 -1.061798403e+00 4.84 -1.049876090e+00 4.86 -1.038034395e+00 4.88 -1.026273851e+00 4.90 -1.014594969e+00 4.92 -1.000502040e+00 4.94 -9.521598005e-01 4.96 -7.878294954e-01 4.98 -4.156089861e-01 5.00 -3.390762173e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00