# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = He2W # 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 2022-12-14 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 3.298721197e+02 0.90 2.981938883e+02 0.92 2.699585994e+02 0.94 2.447382622e+02 0.96 2.220241957e+02 0.98 2.014532272e+02 1.00 1.828036593e+02 1.02 1.659028977e+02 1.04 1.506433748e+02 1.06 1.368896306e+02 1.08 1.245775840e+02 1.10 1.135572850e+02 1.12 1.037092182e+02 1.14 9.488989872e+01 1.16 8.693209349e+01 1.18 7.969598829e+01 1.20 7.309075912e+01 1.22 6.704604960e+01 1.24 6.165108444e+01 1.26 5.670793002e+01 1.28 5.213313801e+01 1.30 4.789301932e+01 1.32 4.293963124e+01 1.34 3.847325330e+01 1.36 3.445962438e+01 1.38 3.086201411e+01 1.40 2.764875750e+01 1.42 2.478772564e+01 1.44 2.224736377e+01 1.46 1.999826996e+01 1.48 1.801214727e+01 1.50 1.626042478e+01 1.52 1.471556736e+01 1.54 1.334883011e+01 1.56 1.213550053e+01 1.58 1.105806020e+01 1.60 1.010213420e+01 1.62 9.248493929e+00 1.64 8.476818771e+00 1.66 7.770971126e+00 1.68 7.118529770e+00 1.70 6.511710896e+00 1.72 5.942352118e+00 1.74 5.402818934e+00 1.76 4.887502579e+00 1.78 4.390915725e+00 1.80 3.908103280e+00 1.82 3.436362749e+00 1.84 2.978123242e+00 1.86 2.537014433e+00 1.88 2.117117265e+00 1.90 1.722638177e+00 1.92 1.357875819e+00 1.94 1.027152094e+00 1.96 7.347978252e-01 1.98 4.850126722e-01 2.00 2.798946181e-01 2.02 1.207786995e-01 2.04 3.652133043e-03 2.06 -7.686883231e-02 2.08 -1.262032308e-01 2.10 -1.496741544e-01 2.12 -1.520416767e-01 2.14 -1.378900955e-01 2.16 -1.118378763e-01 2.18 -7.829496886e-02 2.20 -4.243528918e-02 2.22 -8.031447895e-03 2.24 2.375245292e-02 2.26 5.248455779e-02 2.28 7.769256068e-02 2.30 9.918497100e-02 2.32 1.169561385e-01 2.34 1.310077684e-01 2.36 1.414264787e-01 2.38 1.483594830e-01 2.40 1.519624032e-01 2.42 1.524170823e-01 2.44 1.500442565e-01 2.46 1.450160822e-01 2.48 1.377451359e-01 2.50 1.286384459e-01 2.52 1.181299262e-01 2.54 1.066073640e-01 2.56 9.438838828e-02 2.58 8.178889580e-02 2.60 6.899777603e-02 2.62 5.605636271e-02 2.64 4.307360176e-02 2.66 3.019468442e-02 2.68 1.759084115e-02 2.70 5.466750560e-03 2.72 -5.934009359e-03 2.74 -1.631963953e-02 2.76 -2.533328558e-02 2.78 -3.265516417e-02 2.80 -3.813850872e-02 2.82 -4.176946452e-02 2.84 -4.379796657e-02 2.86 -4.435931981e-02 2.88 -4.347892810e-02 2.90 -4.133991014e-02 2.92 -4.044191457e-02 2.94 -4.104972086e-02 2.96 -3.811702442e-02 2.98 -2.959102379e-02 3.00 -1.597325987e-02 3.02 -8.968317577e-04 3.04 1.251407393e-02 3.06 2.288829890e-02 3.08 2.989235967e-02 3.10 3.375153410e-02 3.12 3.494643272e-02 3.14 3.403959646e-02 3.16 3.158945772e-02 3.18 2.811763675e-02 3.20 2.410587477e-02 3.22 1.998983972e-02 3.24 1.612301098e-02 3.26 1.281084176e-02 3.28 1.011371546e-02 3.30 7.956107113e-03 3.32 6.261024475e-03 3.34 4.951475282e-03 3.36 3.950467075e-03 3.38 3.181007047e-03 3.40 2.566101897e-03 3.42 2.040613605e-03 3.44 1.708571614e-03 3.46 1.316330745e-03 3.48 9.842428206e-04 3.50 7.064364007e-04 3.52 4.770396145e-04 3.54 2.901801143e-04 3.56 1.399850372e-04 3.58 2.058097526e-05 3.60 -7.390604845e-05 3.62 -1.486942134e-04 3.64 -2.063768311e-04 3.66 -2.488914513e-04 3.68 -2.781762279e-04 3.70 -2.961702090e-04 3.72 -3.048248445e-04 3.74 -3.060846354e-04 3.76 -3.018878264e-04 3.78 -2.941734563e-04 3.80 -2.848813277e-04 3.82 -2.756258949e-04 3.84 -2.667180219e-04 3.86 -2.581431750e-04 3.88 -2.498874649e-04 3.90 -2.419376184e-04 3.92 -2.342809514e-04 3.94 -2.269053437e-04 3.96 -2.197992134e-04 3.98 -2.129514930e-04 4.00 -2.063516067e-04 4.02 -1.999894475e-04 4.04 -1.938553565e-04 4.06 -1.879401021e-04 4.08 -1.822348607e-04 4.10 -1.767311977e-04 4.12 -1.714210498e-04 4.14 -1.662967079e-04 4.16 -1.613508003e-04 4.18 -1.565762778e-04 4.20 -1.519663982e-04 4.22 -1.475147123e-04 4.24 -1.432150504e-04 4.26 -1.390615092e-04 4.28 -1.350484395e-04 4.30 -1.311704345e-04 4.32 -1.274223188e-04 4.34 -1.237991374e-04 4.36 -1.202961455e-04 4.38 -1.169087992e-04 4.40 -1.136327462e-04 4.42 -1.104638167e-04 4.44 -1.073980154e-04 4.46 -1.044315135e-04 4.48 -1.015606410e-04 4.50 -9.878187953e-05 4.52 -9.609185559e-05 4.54 -9.348733396e-05 4.56 -9.096521151e-05 4.58 -8.852251126e-05 4.60 -8.615637674e-05 4.62 -8.386406667e-05 4.64 -8.164294982e-05 4.66 -7.949050014e-05 4.68 -7.740429216e-05 4.70 -7.538199653e-05 4.72 -7.342137588e-05 4.74 -7.152028075e-05 4.76 -6.967664582e-05 4.78 -6.788848624e-05 4.80 -6.615389421e-05 4.82 -6.447103561e-05 4.84 -6.283814690e-05 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