# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = CuN # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 4.256081511e+02 4.256081511e+02 nan nan 0.80 nan nan nan nan 3.889284669e+02 3.889284669e+02 nan nan 0.82 nan nan nan nan 3.535893790e+02 3.535893790e+02 nan nan 0.84 nan nan nan nan 3.210232432e+02 3.210232432e+02 nan nan 0.86 nan nan nan nan 2.917733036e+02 2.917733036e+02 nan nan 0.88 nan nan nan nan 2.657839035e+02 2.657839035e+02 nan nan 0.90 3.579159756e+02 3.579159756e+02 nan nan 2.427162819e+02 2.427162819e+02 nan nan 0.92 3.267107495e+02 3.267107495e+02 nan nan 2.221614003e+02 2.221614003e+02 nan nan 0.94 2.986511862e+02 2.986511862e+02 nan nan 2.037489800e+02 2.037489800e+02 nan nan 0.96 2.735130576e+02 2.735130576e+02 nan nan 1.871811514e+02 1.871811514e+02 nan nan 0.98 2.509976228e+02 2.509976228e+02 4.571777235e+02 4.571777235e+02 1.722157801e+02 1.722157801e+02 nan nan 1.00 2.307910735e+02 2.307910735e+02 4.199694661e+02 4.199694661e+02 1.586509610e+02 1.586509610e+02 4.491360714e+02 4.491360714e+02 1.02 2.126002581e+02 2.126002581e+02 3.861160456e+02 3.861160456e+02 1.463173601e+02 1.463173601e+02 4.138986864e+02 4.138986864e+02 1.04 1.961690137e+02 1.961690137e+02 3.553399699e+02 3.553399699e+02 1.350721609e+02 1.350721609e+02 3.813963173e+02 3.813963173e+02 1.06 1.812804036e+02 1.812804036e+02 3.273705413e+02 3.273705413e+02 1.247941944e+02 1.247941944e+02 3.514995065e+02 3.514995065e+02 1.08 1.677493924e+02 1.677493924e+02 3.019494921e+02 3.019494921e+02 1.153800208e+02 1.153800208e+02 3.240570867e+02 3.240570867e+02 1.10 1.554171055e+02 1.554171055e+02 2.788344192e+02 2.788344192e+02 1.067407738e+02 1.067407738e+02 2.989064069e+02 2.989064069e+02 1.12 1.441469619e+02 1.441469619e+02 2.578006306e+02 2.578006306e+02 9.879961779e+01 9.879961779e+01 2.758807611e+02 2.758807611e+02 1.14 1.338213555e+02 1.338213555e+02 2.386418657e+02 2.386418657e+02 9.148969576e+01 9.148969576e+01 2.548146769e+02 2.548146769e+02 1.16 1.243388068e+02 1.243388068e+02 2.211702271e+02 2.211702271e+02 8.475247127e+01 8.475247127e+01 2.355475783e+02 2.355475783e+02 1.18 1.156115328e+02 1.156115328e+02 2.052155874e+02 2.052155874e+02 7.853638580e+01 7.853638580e+01 2.179262243e+02 2.179262243e+02 1.20 1.075633804e+02 1.075633804e+02 1.906246563e+02 1.906246563e+02 7.279576908e+01 7.279576908e+01 2.018062293e+02 2.018062293e+02 1.22 1.001280737e+02 1.001280737e+02 1.772598468e+02 1.772598468e+02 6.748995153e+01 6.748995153e+01 1.870529039e+02 1.870529039e+02 1.24 9.324773359e+01 9.324773359e+01 1.649980415e+02 1.649980415e+02 6.258253947e+01 6.258253947e+01 1.735416009e+02 1.735416009e+02 1.26 8.687162650e+01 8.687162650e+01 1.537293278e+02 1.537293278e+02 5.804082027e+01 5.804082027e+01 1.611577047e+02 1.611577047e+02 1.28 8.095511091e+01 8.095511091e+01 1.433557507e+02 1.433557507e+02 5.383527172e+01 5.383527172e+01 1.497963741e+02 1.497963741e+02 1.30 7.545875022e+01 7.545875022e+01 1.337901166e+02 1.337901166e+02 4.993915574e+01 4.993915574e+01 1.393621165e+02 1.393621165e+02 1.32 7.034756566e+01 7.034756566e+01 1.249548674e+02 1.249548674e+02 4.632817913e+01 4.632817913e+01 1.297682576e+02 1.297682576e+02 1.34 6.559040765e+01 6.559040765e+01 1.167810360e+02 1.167810360e+02 4.298020906e+01 4.298020906e+01 1.209363488e+02 1.209363488e+02 1.36 6.115942671e+01 6.115942671e+01 1.092072901e+02 1.092072901e+02 3.987503260e+01 3.987503260e+01 1.127955493e+02 1.127955493e+02 1.38 5.702283215e+01 5.702283215e+01 1.021700033e+02 1.021700033e+02 3.698962196e+01 3.698962196e+01 1.052729427e+02 1.052729427e+02 1.40 5.655208200e+01 5.655208200e+01 1.001458947e+02 1.001458947e+02 3.656966990e+01 3.656966990e+01 1.028363503e+02 1.028363503e+02 1.42 5.976335193e+01 5.976335193e+01 1.031403776e+02 1.031403776e+02 3.862396295e+01 3.862396295e+01 1.054827960e+02 1.054827960e+02 1.44 6.260333037e+01 6.260333037e+01 1.057350228e+02 1.057350228e+02 4.044829284e+01 4.044829284e+01 1.077860407e+02 1.077860407e+02 1.46 6.341965991e+01 6.341965991e+01 1.057145994e+02 1.057145994e+02 4.093913823e+01 4.093913823e+01 1.075236625e+02 1.075236625e+02 1.48 6.188697612e+01 6.188697612e+01 1.026350116e+02 1.026350116e+02 3.987777547e+01 3.987777547e+01 1.042450056e+02 1.042450056e+02 1.50 5.832799431e+01 5.832799431e+01 9.691787667e+01 9.691787667e+01 3.747769278e+01 3.747769278e+01 9.836575259e+01 9.836575259e+01 1.52 5.331342655e+01 5.331342655e+01 8.931684521e+01 8.931684521e+01 3.411785858e+01 3.411785858e+01 9.063421560e+01 9.063421560e+01 1.54 4.744185507e+01 4.744185507e+01 8.062389167e+01 8.062389167e+01 3.019596054e+01 3.019596054e+01 8.183757530e+01 8.183757530e+01 1.56 4.123211603e+01 4.123211603e+01 7.152564699e+01 7.152564699e+01 2.605665191e+01 2.605665191e+01 7.265817835e+01 7.265817835e+01 1.58 3.508268432e+01 3.508268432e+01 6.254909050e+01 6.254909050e+01 2.196446561e+01 2.196446561e+01 6.361919951e+01 6.361919951e+01 1.60 2.926849588e+01 2.926849588e+01 5.405718046e+01 5.405718046e+01 1.810168693e+01 1.810168693e+01 5.508023879e+01 5.508023879e+01 1.62 2.395634050e+01 2.395634050e+01 4.626926433e+01 4.626926433e+01 1.457860701e+01 1.457860701e+01 4.725769640e+01 4.725769640e+01 1.64 1.922747419e+01 1.922747419e+01 3.929113217e+01 3.929113217e+01 1.144858963e+01 1.144858963e+01 4.025479028e+01 4.025479028e+01 1.66 1.510098622e+01 1.510098622e+01 3.314609065e+01 3.314609065e+01 8.723641587e+00 8.723641587e+00 3.409259482e+01 3.409259482e+01 1.68 1.155458267e+01 1.155458267e+01 2.780260507e+01 2.780260507e+01 6.388261034e+00 6.388261034e+00 2.873764887e+01 2.873764887e+01 1.70 8.541465523e+00 8.541465523e+00 2.319674638e+01 2.319674638e+01 4.410683310e+00 4.410683310e+00 2.412437036e+01 2.412437036e+01 1.72 6.003071469e+00 6.003071469e+00 1.924912704e+01 1.924912704e+01 2.751366976e+00 2.751366976e+00 2.017196208e+01 2.017196208e+01 1.74 3.878057718e+00 3.878057718e+00 1.587684090e+01 1.587684090e+01 1.368978231e+00 1.368978231e+00 1.679632348e+01 1.679632348e+01 1.76 2.108177415e+00 2.108177415e+00 1.300126257e+01 1.300126257e+01 2.243021573e-01 2.243021573e-01 1.391782456e+01 1.391782456e+01 1.78 6.417371223e-01 6.417371223e-01 1.055261875e+01 1.055261875e+01 -7.174576065e-01 -7.174576065e-01 1.146586383e+01 1.146586383e+01 1.80 -5.647917882e-01 -5.647917882e-01 8.472069210e+00 8.472069210e+00 -1.485609522e+00 -1.485609522e+00 9.380972057e+00 9.380972057e+00 1.82 -1.547754016e+00 -1.547754016e+00 6.710369680e+00 6.710369680e+00 -2.104632622e+00 -2.104632622e+00 7.613465814e+00 7.613465814e+00 1.84 -2.338702295e+00 -2.338702295e+00 5.224682277e+00 5.224682277e+00 -2.595775342e+00 -2.595775342e+00 6.120225197e+00 6.120225197e+00 1.86 -2.965217086e+00 -2.965217086e+00 3.977483112e+00 3.977483112e+00 -2.977605826e+00 -2.977605826e+00 4.863572630e+00 4.863572630e+00 1.88 -3.451376490e+00 -3.451376490e+00 2.935936196e+00 2.935936196e+00 -3.266328715e+00 -3.266328715e+00 3.810622254e+00 3.810622254e+00 1.90 -3.818171935e+00 -3.818171935e+00 2.071339556e+00 2.071339556e+00 -3.476065485e+00 -3.476065485e+00 2.932705228e+00 2.932705228e+00 1.92 -4.083876956e+00 -4.083876956e+00 1.358633808e+00 1.358633808e+00 -3.619103219e+00 -3.619103219e+00 2.204860677e+00 2.204860677e+00 1.94 -4.264373933e+00 -4.264373933e+00 7.759667197e-01 7.759667197e-01 -3.706115076e+00 -3.706115076e+00 1.605385406e+00 1.605385406e+00 1.96 -4.373442826e+00 -4.373442826e+00 3.043083715e-01 3.043083715e-01 -3.746355182e+00 -3.746355182e+00 1.115436533e+00 1.115436533e+00 1.98 -4.423017130e+00 -4.423017130e+00 -7.289004971e-02 -7.289004971e-02 -3.747831431e+00 -3.747831431e+00 7.186740846e-01 7.186740846e-01 2.00 -4.423410051e+00 -4.423410051e+00 -3.699977908e-01 -3.699977908e-01 -3.717458208e+00 -3.717458208e+00 4.009311629e-01 4.009311629e-01 2.02 -4.383514207e+00 -4.383514207e+00 -5.994708565e-01 -5.994708565e-01 -3.661191280e+00 -3.661191280e+00 1.499379712e-01 1.499379712e-01 2.04 -4.310978384e+00 -4.310978384e+00 -7.720877677e-01 -7.720877677e-01 -3.584147191e+00 -3.584147191e+00 -4.491334378e-02 -4.491334378e-02 2.06 -4.212363303e+00 -4.212363303e+00 -8.971573978e-01 -8.971573978e-01 -3.490708512e+00 -3.490708512e+00 -1.927757063e-01 -1.927757063e-01 2.08 -4.093279069e+00 -4.093279069e+00 -9.827024191e-01 -9.827024191e-01 -3.384616717e+00 -3.384616717e+00 -3.015297350e-01 -3.015297350e-01 2.10 -3.958506493e+00 -3.958506493e+00 -1.035621291e+00 -1.035621291e+00 -3.269054173e+00 -3.269054173e+00 -3.779449173e-01 -3.779449173e-01 2.12 -3.812103776e+00 -3.812103776e+00 -1.061830764e+00 -1.061830764e+00 -3.146716245e+00 -3.146716245e+00 -4.278213116e-01 -4.278213116e-01 2.14 -3.657500527e+00 -3.657500527e+00 -1.066391525e+00 -1.066391525e+00 -3.019874845e+00 -3.019874845e+00 -4.561144135e-01 -4.561144135e-01 2.16 -3.497580476e+00 -3.497580476e+00 -1.053618806e+00 -1.053618806e+00 -2.890434338e+00 -2.890434338e+00 -4.670450005e-01 -4.670450005e-01 2.18 -3.334754060e+00 -3.334754060e+00 -1.027179497e+00 -1.027179497e+00 -2.759980607e+00 -2.759980607e+00 -4.641955174e-01 -4.641955174e-01 2.20 -3.171022252e+00 -3.171022252e+00 -9.901776247e-01 -9.901776247e-01 -2.629824197e+00 -2.629824197e+00 -4.505948470e-01 -4.505948470e-01 2.22 -3.008032519e+00 -3.008032519e+00 -9.452293332e-01 -9.452293332e-01 -2.501038131e+00 -2.501038131e+00 -4.287926155e-01 -4.287926155e-01 2.24 -2.847127806e+00 -2.847127806e+00 -8.945286032e-01 -8.945286032e-01 -2.374491021e+00 -2.374491021e+00 -4.009242672e-01 -4.009242672e-01 2.26 -2.689389494e+00 -2.689389494e+00 -8.399049253e-01 -8.399049253e-01 -2.250876089e+00 -2.250876089e+00 -3.687681255e-01 -3.687681255e-01 2.28 -2.535674893e+00 -2.535674893e+00 -7.828737146e-01 -7.828737146e-01 -2.130736504e+00 -2.130736504e+00 -3.337952249e-01 -3.337952249e-01 2.30 -2.386649992e+00 -2.386649992e+00 -7.246803986e-01 -7.246803986e-01 -2.014487497e+00 -2.014487497e+00 -2.972128506e-01 -2.972128506e-01 2.32 -2.242818043e+00 -2.242818043e+00 -6.663389557e-01 -6.663389557e-01 -1.902435668e+00 -1.902435668e+00 -2.600025574e-01 -2.600025574e-01 2.34 -2.104544409e+00 -2.104544409e+00 -6.086654805e-01 -6.086654805e-01 -1.794795756e+00 -1.794795756e+00 -2.229532481e-01 -2.229532481e-01 2.36 -1.972078187e+00 -1.972078187e+00 -5.523074473e-01 -5.523074473e-01 -1.691705235e+00 -1.691705235e+00 -1.866899788e-01 -1.866899788e-01 2.38 -1.845570977e+00 -1.845570977e+00 -4.977691622e-01 -4.977691622e-01 -1.593236966e+00 -1.593236966e+00 -1.516989829e-01 -1.516989829e-01 2.40 -1.725093116e+00 -1.725093116e+00 -4.454338453e-01 -4.454338453e-01 -1.499410148e+00 -1.499410148e+00 -1.183493519e-01 -1.183493519e-01 2.42 -1.610647734e+00 -1.610647734e+00 -3.955827948e-01 -3.955827948e-01 -1.410199786e+00 -1.410199786e+00 -8.691182689e-02 -8.691182689e-02 2.44 -1.502182869e+00 -1.502182869e+00 -3.484119592e-01 -3.484119592e-01 -1.325544842e+00 -1.325544842e+00 -5.757502298e-02 -5.757502298e-02 2.46 -1.399601881e+00 -1.399601881e+00 -3.040462462e-01 -3.040462462e-01 -1.245355244e+00 -1.245355244e+00 -3.045941470e-02 -3.045941470e-02 2.48 -1.302772400e+00 -1.302772400e+00 -2.625518608e-01 -2.625518608e-01 -1.169517903e+00 -1.169517903e+00 -5.629375248e-03 -5.629375248e-03 2.50 -1.211533976e+00 -1.211533976e+00 -2.239469035e-01 -2.239469035e-01 -1.097901836e+00 -1.097901836e+00 1.689650258e-02 1.689650258e-02 2.52 -1.125704593e+00 -1.125704593e+00 -1.882104597e-01 -1.882104597e-01 -1.030362545e+00 -1.030362545e+00 3.713657299e-02 3.713657299e-02 2.54 -1.045086212e+00 -1.045086212e+00 -1.552903693e-01 -1.552903693e-01 -9.667457168e-01 -9.667457168e-01 5.513860330e-02 5.513860330e-02 2.56 -9.694694483e-01 -9.694694483e-01 -1.251098458e-01 -1.251098458e-01 -9.068903865e-01 -9.068903865e-01 7.097337277e-02 7.097337277e-02 2.58 -8.986375123e-01 -8.986375123e-01 -9.757309582e-02 -9.757309582e-02 -8.553565822e-01 -8.553565822e-01 8.472925187e-02 8.472925187e-02 2.60 -8.323694995e-01 -8.323694995e-01 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