# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaZr2 # 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 2024-03-01 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 1.750082155e+02 1.06 1.664104881e+02 1.08 1.581973117e+02 1.10 1.503515479e+02 1.12 1.428568585e+02 1.14 1.356976651e+02 1.16 1.288591118e+02 1.18 1.223270289e+02 1.20 1.160878988e+02 1.22 1.101288245e+02 1.24 1.044374986e+02 1.26 9.900217438e+01 1.28 9.381163902e+01 1.30 8.885518720e+01 1.32 8.412259675e+01 1.34 7.960410534e+01 1.36 7.529038843e+01 1.38 7.117253830e+01 1.40 6.724204425e+01 1.42 6.349077376e+01 1.44 5.991095460e+01 1.46 5.649515787e+01 1.48 5.323628195e+01 1.50 5.012753716e+01 1.52 4.716243129e+01 1.54 4.433475579e+01 1.56 4.163857269e+01 1.58 3.906820216e+01 1.60 3.661821067e+01 1.62 3.428339977e+01 1.64 3.205879539e+01 1.66 2.993963770e+01 1.68 2.792137142e+01 1.70 2.599963663e+01 1.72 2.417026004e+01 1.74 2.242924664e+01 1.76 2.077277179e+01 1.78 1.919717367e+01 1.80 1.769894608e+01 1.82 1.627473161e+01 1.84 1.492131514e+01 1.86 1.363561755e+01 1.88 1.241468988e+01 1.90 1.125570764e+01 1.92 1.015596543e+01 1.94 9.112871804e+00 1.96 8.123944385e+00 1.98 7.186805174e+00 2.00 6.299176104e+00 2.02 5.458874770e+00 2.04 4.663810377e+00 2.06 3.911979849e+00 2.08 3.201464129e+00 2.10 2.530424635e+00 2.12 1.897099880e+00 2.14 1.299802236e+00 2.16 7.369148495e-01 2.18 2.068886816e-01 2.20 -2.917603108e-01 2.22 -7.604538799e-01 2.24 -1.200554067e+00 2.26 -1.613365675e+00 2.28 -2.000138635e+00 2.30 -2.362070265e+00 2.32 -2.700307441e+00 2.34 -3.015948665e+00 2.36 -3.310046054e+00 2.38 -3.583607243e+00 2.40 -3.837597198e+00 2.42 -4.072939971e+00 2.44 -4.290520362e+00 2.46 -4.491185526e+00 2.48 -4.675746505e+00 2.50 -4.844979702e+00 2.52 -4.999628285e+00 2.54 -5.140403548e+00 2.56 -5.267986005e+00 2.58 -5.382934832e+00 2.60 -5.485757418e+00 2.62 -5.577590825e+00 2.64 -5.658670737e+00 2.66 -5.729542723e+00 2.68 -5.790728516e+00 2.70 -5.842726981e+00 2.72 -5.886015054e+00 2.74 -5.921048630e+00 2.76 -5.948263427e+00 2.78 -5.968075812e+00 2.80 -5.980883596e+00 2.82 -5.987066795e+00 2.84 -5.986988369e+00 2.86 -5.980994924e+00 2.88 -5.969417394e+00 2.90 -5.952571692e+00 2.92 -5.930759346e+00 2.94 -5.904268098e+00 2.96 -5.873372493e+00 2.98 -5.838334439e+00 3.00 -5.799403754e+00 3.02 -5.756818686e+00 3.04 -5.710806420e+00 3.06 -5.661583567e+00 3.08 -5.609356634e+00 3.10 -5.554322481e+00 3.12 -5.496668763e+00 3.14 -5.436574355e+00 3.16 -5.374209766e+00 3.18 -5.309737541e+00 3.20 -5.243312647e+00 3.22 -5.175082851e+00 3.24 -5.105189085e+00 3.26 -5.033765803e+00 3.28 -4.960941321e+00 3.30 -4.886838155e+00 3.32 -4.811573346e+00 3.34 -4.735258774e+00 3.36 -4.658001466e+00 3.38 -4.579903892e+00 3.40 -4.501064256e+00 3.42 -4.421576769e+00 3.44 -4.341531927e+00 3.46 -4.261016764e+00 3.48 -4.180115107e+00 3.50 -4.098907814e+00 3.52 -4.017473003e+00 3.54 -3.935886272e+00 3.56 -3.854220904e+00 3.58 -3.772548059e+00 3.60 -3.690936956e+00 3.62 -3.609449789e+00 3.64 -3.527086666e+00 3.66 -3.439188639e+00 3.68 -3.353264408e+00 3.70 -3.273619013e+00 3.72 -3.194386711e+00 3.74 -3.115628108e+00 3.76 -3.037402678e+00 3.78 -2.959768782e+00 3.80 -2.882783671e+00 3.82 -2.806503463e+00 3.84 -2.730983099e+00 3.86 -2.656276281e+00 3.88 -2.582435393e+00 3.90 -2.509511397e+00 3.92 -2.437553716e+00 3.94 -2.366610098e+00 3.96 -2.296726473e+00 3.98 -2.227946792e+00 4.00 -2.160312860e+00 4.02 -2.093864163e+00 4.04 -2.028637698e+00 4.06 -1.964667793e+00 4.08 -1.901985942e+00 4.10 -1.840620642e+00 4.12 -1.780597246e+00 4.14 -1.721937826e+00 4.16 -1.664661057e+00 4.18 -1.608782122e+00 4.20 -1.554312641e+00 4.22 -1.501260624e+00 4.24 -1.449630450e+00 4.26 -1.399422884e+00 4.28 -1.350635107e+00 4.30 -1.303260794e+00 4.32 -1.257290204e+00 4.34 -1.212710312e+00 4.36 -1.169504958e+00 4.38 -1.127655020e+00 4.40 -1.087138622e+00 4.42 -1.047931339e+00 4.44 -1.010006443e+00 4.46 -9.733351378e-01 4.48 -9.378868234e-01 4.50 -9.036293520e-01 4.52 -8.705292933e-01 4.54 -8.385521968e-01 4.56 -8.076628498e-01 4.58 -7.778255282e-01 4.60 -7.490042369e-01 4.62 -7.211629382e-01 4.64 -6.942657650e-01 4.66 -6.682772180e-01 4.68 -6.431623445e-01 4.70 -6.188868992e-01 4.72 -5.954174846e-01 4.74 -5.727216725e-01 4.76 -5.507681047e-01 4.78 -5.295265751e-01 4.80 -5.089680926e-01 4.82 -4.890649257e-01 4.84 -4.697906306e-01 4.86 -4.511200632e-01 4.88 -4.330293772e-01 4.90 -4.154960083e-01 4.92 -3.984986484e-01 4.94 -3.820172088e-01 4.96 -3.660327758e-01 4.98 -3.505275594e-01 5.00 -3.354848367e-01 5.02 -3.208888919e-01 5.04 -3.067249535e-01 5.06 -2.929791299e-01 5.08 -2.796383458e-01 5.10 -2.666902783e-01 5.12 -2.541805931e-01 5.14 -2.461473554e-01 5.16 -2.612753302e-01 5.18 -3.187515881e-01 5.20 -3.559450172e-01 5.22 -3.470273685e-01 5.24 -3.383103584e-01 5.26 -3.297901951e-01 5.28 -3.214631305e-01 5.30 -3.133254617e-01 5.32 -3.053735310e-01 5.34 -2.976037267e-01 5.36 -2.900124839e-01 5.38 -2.825962846e-01 5.40 -2.753516582e-01 5.42 -2.682751821e-01 5.44 -2.613634817e-01 5.46 -2.546132304e-01 5.48 -2.480211505e-01 5.50 -2.415840124e-01 5.52 -2.352986353e-01 5.54 -2.291618870e-01 5.56 -2.231706839e-01 5.58 -2.173219907e-01 5.60 -2.116128208e-01 5.62 -2.060402357e-01 5.64 -2.006013450e-01 5.66 -1.952933060e-01 5.68 -1.901133238e-01 5.70 -1.850586508e-01 5.72 -1.801265865e-01 5.74 -1.753144771e-01 5.76 -1.706197150e-01 5.78 -1.660397389e-01 5.80 -1.615720330e-01 5.82 -1.572141268e-01 5.84 -1.529635946e-01 5.86 -1.488180549e-01 5.88 -1.447751705e-01 5.90 -1.408326473e-01 5.92 -1.370840697e-01 5.94 -1.346152191e-01 5.96 -1.322824848e-01 5.98 -1.026030441e-01 6.00 -3.488144187e-22