# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1995--Angelo-J-E-Moody-N-R-Baskes-M-I--Ni-Al-H # implementation = 1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1 # composition = H2Ni # 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 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 1.222696681e+02 0.90 1.098639777e+02 0.92 9.857994995e+01 0.94 8.831597017e+01 0.96 7.895018109e+01 0.98 7.038734199e+01 1.00 6.257207155e+01 1.02 5.543712837e+01 1.04 4.892963473e+01 1.06 4.299596342e+01 1.08 3.755707781e+01 1.10 3.255656026e+01 1.12 2.797496306e+01 1.14 2.379121929e+01 1.16 2.000399224e+01 1.18 1.671931859e+01 1.20 1.388634659e+01 1.22 1.144620734e+01 1.24 9.344237175e+00 1.26 7.527929797e+00 1.28 5.953600049e+00 1.30 4.591027692e+00 1.32 3.417336043e+00 1.34 2.410305279e+00 1.36 1.547959119e+00 1.38 8.065909192e-01 1.40 1.641239733e-01 1.42 -3.921009173e-01 1.44 -8.701630111e-01 1.46 -1.277400867e+00 1.48 -1.620455236e+00 1.50 -1.906121772e+00 1.52 -2.141036255e+00 1.54 -2.332367873e+00 1.56 -2.487399552e+00 1.58 -2.612495411e+00 1.60 -2.713341140e+00 1.62 -2.794454910e+00 1.64 -2.859708235e+00 1.66 -2.911913372e+00 1.68 -2.951695314e+00 1.70 -2.978484343e+00 1.72 -2.992615500e+00 1.74 -2.994491015e+00 1.76 -2.984975415e+00 1.78 -2.967038181e+00 1.80 -2.944214892e+00 1.82 -2.917851135e+00 1.84 -2.888722444e+00 1.86 -2.857536312e+00 1.88 -2.824982638e+00 1.90 -2.791702347e+00 1.92 -2.758163441e+00 1.94 -2.724704717e+00 1.96 -2.691609062e+00 1.98 -2.659096773e+00 2.00 -2.627288199e+00 2.02 -2.596119252e+00 2.04 -2.565215256e+00 2.06 -2.533884348e+00 2.08 -2.501553066e+00 2.10 -2.468253270e+00 2.12 -2.434608778e+00 2.14 -2.401150137e+00 2.16 -2.367901398e+00 2.18 -2.334798629e+00 2.20 -2.301778552e+00 2.22 -2.268786299e+00 2.24 -2.235780621e+00 2.26 -2.202745127e+00 2.28 -2.169696595e+00 2.30 -2.136693362e+00 2.32 -2.103836328e+00 2.34 -2.071257605e+00 2.36 -2.039092902e+00 2.38 -2.007460561e+00 2.40 -1.976470940e+00 2.42 -1.946245532e+00 2.44 -1.916912849e+00 2.46 -1.888586936e+00 2.48 -1.861342352e+00 2.50 -1.835212972e+00 2.52 -1.810219531e+00 2.54 -1.786375556e+00 2.56 -1.763678498e+00 2.58 -1.742102025e+00 2.60 -1.721588917e+00 2.62 -1.702042088e+00 2.64 -1.683318742e+00 2.66 -1.665232125e+00 2.68 -1.647562090e+00 2.70 -1.629679179e+00 2.72 -1.613220607e+00 2.74 -1.598083683e+00 2.76 -1.578262679e+00 2.78 -1.552192122e+00 2.80 -1.524977135e+00 2.82 -1.500605464e+00 2.84 -1.480171822e+00 2.86 -1.463259831e+00 2.88 -1.448819395e+00 2.90 -1.435600614e+00 2.92 -1.422539588e+00 2.94 -1.409164934e+00 2.96 -1.395421858e+00 2.98 -1.381317633e+00 3.00 -1.366860182e+00 3.02 -1.352057324e+00 3.04 -1.336916824e+00 3.06 -1.321446451e+00 3.08 -1.305654033e+00 3.10 -1.289547473e+00 3.12 -1.273134761e+00 3.14 -1.256424066e+00 3.16 -1.239423756e+00 3.18 -1.222142338e+00 3.20 -1.204588583e+00 3.22 -1.186771530e+00 3.24 -1.168700384e+00 3.26 -1.150384712e+00 3.28 -1.131834296e+00 3.30 -1.113059177e+00 3.32 -1.094069766e+00 3.34 -1.074876596e+00 3.36 -1.055490657e+00 3.38 -1.035923003e+00 3.40 -1.016185136e+00 3.42 -9.962886171e-01 3.44 -9.762454166e-01 3.46 -9.560675333e-01 3.48 -9.357673709e-01 3.50 -9.153572706e-01 3.52 -8.948500298e-01 3.54 -8.742582412e-01 3.56 -8.535950021e-01 3.58 -8.328731338e-01 3.60 -8.121058398e-01 3.62 -7.913062384e-01 3.64 -7.704874001e-01 3.66 -7.496627634e-01 3.68 -7.288452468e-01 3.70 -7.080481956e-01 3.72 -6.872847902e-01 3.74 -6.665678581e-01 3.76 -6.459107257e-01 3.78 -6.253261897e-01 3.80 -6.048268733e-01 3.82 -5.844258871e-01 3.84 -5.641356814e-01 3.86 -5.439684694e-01 3.88 -5.239370080e-01 3.90 -5.040536672e-01 3.92 -4.843300192e-01 3.94 -4.647783277e-01 3.96 -4.454111783e-01 3.98 -4.262397960e-01 4.00 -4.072757085e-01 4.02 -3.885312378e-01 4.04 -3.700190494e-01 4.06 -3.517497142e-01 4.08 -3.337348819e-01 4.10 -3.159875197e-01 4.12 -2.985212718e-01 4.14 -2.813480734e-01 4.16 -2.644766935e-01 4.18 -2.479233934e-01 4.20 -2.317055339e-01 4.22 -2.158412138e-01 4.24 -2.003503670e-01 4.26 -1.852638220e-01 4.28 -1.705856339e-01 4.30 -1.563169256e-01 4.32 -1.424654051e-01 4.34 -1.290449899e-01 4.36 -1.160754664e-01 4.38 -1.035754780e-01 4.40 -9.151519409e-02 4.42 -7.997032279e-02 4.44 -6.903267921e-02 4.46 -5.877945691e-02 4.48 -4.927483447e-02 4.50 -4.057126168e-02 4.52 -3.271034723e-02 4.54 -2.572323272e-02 4.56 -1.963029386e-02 4.58 -1.443997582e-02 4.60 -1.014654902e-02 4.62 -6.726648783e-03 4.64 -4.134673079e-03 4.66 -2.297682620e-03 4.68 -1.111451784e-03 4.70 -4.409352629e-04 4.72 -1.299057005e-04 4.74 -2.377186662e-05 4.76 -1.890162332e-06 4.78 -2.815843156e-08 4.80 -2.044698866e-11 4.82 -7.894029767e-16 4.84 -9.031333258e-37 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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