# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Mn # implementation = 2025--Sharifi-H--Co-Ti-Mn--LAMMPS--ipr1 # composition = Co2Ti # 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 1.673725473e+02 0.92 1.551128546e+02 0.94 1.431007432e+02 0.96 1.315069501e+02 0.98 1.205212037e+02 1.00 1.104199429e+02 1.02 1.024425094e+02 1.04 9.632391357e+01 1.06 9.155856618e+01 1.08 8.775001282e+01 1.10 8.459185826e+01 1.12 8.185134173e+01 1.14 7.935537361e+01 1.16 7.697873007e+01 1.18 7.463416699e+01 1.20 7.226418735e+01 1.22 6.983423671e+01 1.24 6.732713145e+01 1.26 6.473852812e+01 1.28 6.207327832e+01 1.30 5.934252764e+01 1.32 5.656143408e+01 1.34 5.374740208e+01 1.36 5.091873933e+01 1.38 4.809365966e+01 1.40 4.528956552e+01 1.42 4.252255390e+01 1.44 3.980710041e+01 1.46 3.715588066e+01 1.48 3.457969828e+01 1.50 3.208749276e+01 1.52 2.968640495e+01 1.54 2.738188391e+01 1.56 2.517782052e+01 1.58 2.307669695e+01 1.60 2.107974433e+01 1.62 1.918710110e+01 1.64 1.739796764e+01 1.66 1.571075410e+01 1.68 1.412321827e+01 1.70 1.263259276e+01 1.72 1.123570015e+01 1.74 9.929055899e+00 1.76 8.708958670e+00 1.78 7.571550981e+00 1.80 6.512855647e+00 1.82 5.528837620e+00 1.84 4.615463427e+00 1.86 3.768750228e+00 1.88 2.984805561e+00 1.90 2.259858873e+00 1.92 1.590285874e+00 1.94 9.726266095e-01 1.96 4.035981995e-01 1.98 -1.198970427e-01 2.00 -6.007676238e-01 2.02 -1.041739034e+00 2.04 -1.445371309e+00 2.06 -1.814070648e+00 2.08 -2.150098610e+00 2.10 -2.455580764e+00 2.12 -2.732514760e+00 2.14 -2.982777925e+00 2.16 -3.208134386e+00 2.18 -3.410241631e+00 2.20 -3.590656021e+00 2.22 -3.750839337e+00 2.24 -3.892164798e+00 2.26 -4.015922239e+00 2.28 -4.123322948e+00 2.30 -4.215504217e+00 2.32 -4.293533640e+00 2.34 -4.358413137e+00 2.36 -4.411082743e+00 2.38 -4.452424185e+00 2.40 -4.483264231e+00 2.42 -4.504377858e+00 2.44 -4.516491223e+00 2.46 -4.520284472e+00 2.48 -4.516394800e+00 2.50 -4.505452299e+00 2.52 -4.488219508e+00 2.54 -4.465446129e+00 2.56 -4.437800444e+00 2.58 -4.405878212e+00 2.60 -4.370209597e+00 2.62 -4.331265458e+00 2.64 -4.289463089e+00 2.66 -4.245171442e+00 2.68 -4.198715865e+00 2.70 -4.150382421e+00 2.72 -4.100421818e+00 2.74 -4.049052969e+00 2.76 -3.996466244e+00 2.78 -3.942826415e+00 2.80 -3.888275348e+00 2.82 -3.832934447e+00 2.84 -3.776906888e+00 2.86 -3.720279657e+00 2.88 -3.663125426e+00 2.90 -3.605504266e+00 2.92 -3.547465242e+00 2.94 -3.489047883e+00 2.96 -3.430283562e+00 2.98 -3.371196790e+00 3.00 -3.311806450e+00 3.02 -3.252126968e+00 3.04 -3.192169454e+00 3.06 -3.131942804e+00 3.08 -3.071454794e+00 3.10 -3.010713145e+00 3.12 -2.949726599e+00 3.14 -2.888505976e+00 3.16 -2.827065235e+00 3.18 -2.765422521e+00 3.20 -2.703601189e+00 3.22 -2.641630805e+00 3.24 -2.579548080e+00 3.26 -2.517397741e+00 3.28 -2.455233281e+00 3.30 -2.393117569e+00 3.32 -2.331123276e+00 3.34 -2.269333071e+00 3.36 -2.207839550e+00 3.38 -2.146744842e+00 3.40 -2.086159883e+00 3.42 -2.026203299e+00 3.44 -1.966999912e+00 3.46 -1.908678859e+00 3.48 -1.851371351e+00 3.50 -1.795208125e+00 3.52 -1.740316654e+00 3.54 -1.686818208e+00 3.56 -1.634824892e+00 3.58 -1.584436764e+00 3.60 -1.535739189e+00 3.62 -1.488800545e+00 3.64 -1.443670407e+00 3.66 -1.400378304e+00 3.68 -1.358933122e+00 3.70 -1.319323186e+00 3.72 -1.281517027e+00 3.74 -1.245464787e+00 3.76 -1.211100197e+00 3.78 -1.178343014e+00 3.80 -1.147101812e+00 3.82 -1.117276968e+00 3.84 -1.088763713e+00 3.86 -1.061455119e+00 3.88 -1.035244875e+00 3.90 -1.010029773e+00 3.92 -9.857118057e-01 3.94 -9.621998386e-01 3.96 -9.394108156e-01 3.98 -9.172705138e-01 4.00 -8.957138655e-01 4.02 -8.746848977e-01 4.04 -8.541363495e-01 4.06 -8.340290368e-01 4.08 -8.143310419e-01 4.10 -7.950167967e-01 4.12 -7.760661289e-01 4.14 -7.574633253e-01 4.16 -7.391962555e-01 4.18 -7.212555883e-01 4.20 -7.036341158e-01 4.22 -6.863261922e-01 4.24 -6.693272854e-01 4.26 -6.527085404e-01 4.28 -6.379806247e-01 4.30 -6.291986520e-01 4.32 -6.271493689e-01 4.34 -6.151997417e-01 4.36 -5.993952039e-01 4.38 -5.838709810e-01 4.40 -5.686254019e-01 4.42 -5.536567142e-01 4.44 -5.389630844e-01 4.46 -5.245425993e-01 4.48 -5.103932665e-01 4.50 -4.965130168e-01 4.52 -4.828997053e-01 4.54 -4.695511139e-01 4.56 -4.564649531e-01 4.58 -4.436388645e-01 4.60 -4.310704232e-01 4.62 -4.187571402e-01 4.64 -4.066964653e-01 4.66 -3.948857899e-01 4.68 -3.833224496e-01 4.70 -3.720037271e-01 4.72 -3.609268552e-01 4.74 -3.500890198e-01 4.76 -3.394873629e-01 4.78 -3.291189854e-01 4.80 -3.189809501e-01 4.82 -3.090702851e-01 4.84 -2.993839861e-01 4.86 -2.899190198e-01 4.88 -2.806723268e-01 4.90 -2.716408242e-01 4.92 -2.621141043e-01 4.94 -2.433585502e-01 4.96 -1.945167011e-01 4.98 -9.691675403e-02 5.00 -6.825632870e-23 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