# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Ko-W-S-Shim-J-H-Lee-B-J--Al-H # implementation = 2011--Ko-W-S--Al-H--LAMMPS--ipr1 # composition = AlH # 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 5.238592477e+01 5.238592477e+01 nan nan 0.76 nan nan nan nan 4.799533174e+01 4.799533174e+01 nan nan 0.78 nan nan nan nan 4.392014844e+01 4.392014844e+01 nan nan 0.80 nan nan nan nan 4.014015227e+01 4.014015227e+01 nan nan 0.82 nan nan nan nan 3.663623540e+01 3.663623540e+01 nan nan 0.84 nan nan nan nan 3.339036305e+01 3.339036305e+01 nan nan 0.86 3.976024309e+01 3.976024309e+01 nan nan 3.038553053e+01 3.038553053e+01 nan nan 0.88 3.647577538e+01 3.647577538e+01 nan nan 2.760571946e+01 2.760571946e+01 nan nan 0.90 3.342619839e+01 3.342619839e+01 nan nan 2.503585380e+01 2.503585380e+01 nan nan 0.92 3.059565377e+01 3.059565377e+01 nan nan 2.266175588e+01 2.266175588e+01 nan nan 0.94 2.796932545e+01 2.796932545e+01 9.031161449e+01 9.031161449e+01 2.047010304e+01 2.047010304e+01 nan nan 0.96 2.553337215e+01 2.553337215e+01 8.386588837e+01 8.386588837e+01 1.844838486e+01 1.844838486e+01 9.221280812e+01 9.221280812e+01 0.98 2.327486410e+01 2.327486410e+01 7.783434282e+01 7.783434282e+01 1.658486148e+01 1.658486148e+01 8.616626346e+01 8.616626346e+01 1.00 2.118172392e+01 2.118172392e+01 7.219163011e+01 7.219163011e+01 1.486852297e+01 1.486852297e+01 8.047740491e+01 8.047740491e+01 1.02 1.924267117e+01 1.924267117e+01 6.691391375e+01 6.691391375e+01 1.328905008e+01 1.328905008e+01 7.512587414e+01 7.512587414e+01 1.04 1.744717058e+01 1.744717058e+01 6.197878098e+01 6.197878098e+01 1.183677636e+01 1.183677636e+01 7.009247635e+01 7.009247635e+01 1.06 1.578538353e+01 1.578538353e+01 5.736515972e+01 5.736515972e+01 1.050265175e+01 1.050265175e+01 6.535911463e+01 6.535911463e+01 1.08 1.424812272e+01 1.424812272e+01 5.305324001e+01 5.305324001e+01 9.278207697e+00 9.278207697e+00 6.090872710e+01 6.090872710e+01 1.10 1.282680969e+01 1.282680969e+01 4.902439970e+01 4.902439970e+01 8.155523832e+00 8.155523832e+00 5.672522692e+01 5.672522692e+01 1.12 1.151343521e+01 1.151343521e+01 4.526113431e+01 4.526113431e+01 7.127196213e+00 7.127196213e+00 5.279344515e+01 5.279344515e+01 1.14 1.030052206e+01 1.030052206e+01 4.174699082e+01 4.174699082e+01 6.186307077e+00 6.186307077e+00 4.909907657e+01 4.909907657e+01 1.16 9.181090427e+00 9.181090427e+00 3.846650531e+01 3.846650531e+01 5.326396121e+00 5.326396121e+00 4.562862841e+01 4.562862841e+01 1.18 8.148625336e+00 8.148625336e+00 3.540514420e+01 3.540514420e+01 4.541433257e+00 4.541433257e+00 4.236937189e+01 4.236937189e+01 1.20 7.197046344e+00 7.197046344e+00 3.254924888e+01 3.254924888e+01 3.825792797e+00 3.825792797e+00 3.930929665e+01 3.930929665e+01 1.22 6.320679129e+00 6.320679129e+00 2.988598366e+01 2.988598366e+01 3.174229017e+00 3.174229017e+00 3.643706784e+01 3.643706784e+01 1.24 5.514228932e+00 5.514228932e+00 2.740328677e+01 2.740328677e+01 2.581853040e+00 2.581853040e+00 3.374198586e+01 3.374198586e+01 1.26 4.772755727e+00 4.772755727e+00 2.508982427e+01 2.508982427e+01 2.044111001e+00 2.044111001e+00 3.121394869e+01 3.121394869e+01 1.28 4.091651005e+00 4.091651005e+00 2.293494674e+01 2.293494674e+01 1.556763403e+00 1.556763403e+00 2.884341653e+01 2.884341653e+01 1.30 3.466616055e+00 3.466616055e+00 2.092864850e+01 2.092864850e+01 1.115865635e+00 1.115865635e+00 2.662137886e+01 2.662137886e+01 1.32 2.893641663e+00 2.893641663e+00 1.906152934e+01 1.906152934e+01 7.177495734e-01 7.177495734e-01 2.453932352e+01 2.453932352e+01 1.34 2.368989123e+00 2.368989123e+00 1.732475844e+01 1.732475844e+01 3.590062245e-01 3.590062245e-01 2.258920792e+01 2.258920792e+01 1.36 1.889172482e+00 1.889172482e+00 1.571004055e+01 1.571004055e+01 3.646933843e-02 3.646933843e-02 2.076343215e+01 2.076343215e+01 1.38 1.450941937e+00 1.450941937e+00 1.420958413e+01 1.420958413e+01 -2.528000436e-01 -2.528000436e-01 1.905481376e+01 1.905481376e+01 1.40 1.051268309e+00 1.051268309e+00 1.281607138e+01 1.281607138e+01 -5.115281680e-01 -5.115281680e-01 1.745656435e+01 1.745656435e+01 1.42 6.873285267e-01 6.873285267e-01 1.152263014e+01 1.152263014e+01 -7.422423170e-01 -7.422423170e-01 1.596226749e+01 1.596226749e+01 1.44 3.564920529e-01 3.564920529e-01 1.032280735e+01 1.032280735e+01 -9.472837726e-01 -9.472837726e-01 1.456585823e+01 1.456585823e+01 1.46 5.630818750e-02 5.630818750e-02 9.210544168e+00 9.210544168e+00 -1.128820038e+00 -1.128820038e+00 1.326160377e+01 1.326160377e+01 1.48 -2.155057998e-01 -2.155057998e-01 8.180152545e+00 8.180152545e+00 -1.288856358e+00 -1.288856358e+00 1.204408541e+01 1.204408541e+01 1.50 -4.610757692e-01 -4.610757692e-01 7.226293185e+00 7.226293185e+00 -1.429246569e+00 -1.429246569e+00 1.090818157e+01 1.090818157e+01 1.52 -6.823810887e-01 -6.823810887e-01 6.343954806e+00 6.343954806e+00 -1.551703322e+00 -1.551703322e+00 9.849051832e+00 9.849051832e+00 1.54 -8.812643380e-01 -8.812643380e-01 5.528434636e+00 5.528434636e+00 -1.657807708e+00 -1.657807708e+00 8.862121933e+00 8.862121933e+00 1.56 -1.059440381e+00 -1.059440381e+00 4.775320053e+00 4.775320053e+00 -1.749018310e+00 -1.749018310e+00 7.943069622e+00 7.943069622e+00 1.58 -1.218504850e+00 -1.218504850e+00 4.080471310e+00 4.080471310e+00 -1.826679720e+00 -1.826679720e+00 7.087811317e+00 7.087811317e+00 1.60 -1.359942077e+00 -1.359942077e+00 3.440005279e+00 3.440005279e+00 -1.892030543e+00 -1.892030543e+00 6.292489513e+00 6.292489513e+00 1.62 -1.485132507e+00 -1.485132507e+00 2.850280144e+00 2.850280144e+00 -1.946210915e+00 -1.946210915e+00 5.553460885e+00 5.553460885e+00 1.64 -1.595359635e+00 -1.595359635e+00 2.307881002e+00 2.307881002e+00 -1.990269556e+00 -1.990269556e+00 4.867285032e+00 4.867285032e+00 1.66 -1.691816482e+00 -1.691816482e+00 1.809606300e+00 1.809606300e+00 -2.025170389e+00 -2.025170389e+00 4.230713832e+00 4.230713832e+00 1.68 -1.775611659e+00 -1.775611659e+00 1.352455072e+00 1.352455072e+00 -2.051798736e+00 -2.051798736e+00 3.640681354e+00 3.640681354e+00 1.70 -1.847775028e+00 -1.847775028e+00 9.336149220e-01 9.336149220e-01 -2.070967122e+00 -2.070967122e+00 3.094294308e+00 3.094294308e+00 1.72 -1.909262994e+00 -1.909262994e+00 5.504507140e-01 5.504507140e-01 -2.083420702e+00 -2.083420702e+00 2.588822982e+00 2.588822982e+00 1.74 -1.960963457e+00 -1.960963457e+00 2.004939167e-01 2.004939167e-01 -2.089842335e+00 -2.089842335e+00 2.121692654e+00 2.121692654e+00 1.76 -2.003700433e+00 -2.003700433e+00 -1.185674199e-01 -1.185674199e-01 -2.090857313e+00 -2.090857313e+00 1.690475439e+00 1.690475439e+00 1.78 -2.038238377e+00 -2.038238377e+00 -4.088981094e-01 -4.088981094e-01 -2.087037775e+00 -2.087037775e+00 1.292882552e+00 1.292882552e+00 1.80 -2.065286225e+00 -2.065286225e+00 -6.725247133e-01 -6.725247133e-01 -2.078906824e+00 -2.078906824e+00 9.267569655e-01 9.267569655e-01 1.82 -2.085501160e+00 -2.085501160e+00 -9.113439138e-01 -9.113439138e-01 -2.066942348e+00 -2.066942348e+00 5.900664333e-01 5.900664333e-01 1.84 -2.099492148e+00 -2.099492148e+00 -1.127130387e+00 -1.127130387e+00 -2.051580578e+00 -2.051580578e+00 2.808968638e-01 2.808968638e-01 1.86 -2.107823223e+00 -2.107823223e+00 -1.321544226e+00 -1.321544226e+00 -2.033219395e+00 -2.033219395e+00 -2.553972913e-03 -2.553972913e-03 1.88 -2.111016570e+00 -2.111016570e+00 -1.496137916e+00 -1.496137916e+00 -2.012221394e+00 -2.012221394e+00 -2.619824260e-01 -2.619824260e-01 1.90 -2.109555396e+00 -2.109555396e+00 -1.652362913e+00 -1.652362913e+00 -1.988916723e+00 -1.988916723e+00 -4.989846474e-01 -4.989846474e-01 1.92 -2.103886617e+00 -2.103886617e+00 -1.791575824e+00 -1.791575824e+00 -1.963605716e+00 -1.963605716e+00 -7.150619930e-01 -7.150619930e-01 1.94 -2.094423365e+00 -2.094423365e+00 -1.915044237e+00 -1.915044237e+00 -1.936561331e+00 -1.936561331e+00 -9.116261563e-01 -9.116261563e-01 1.96 -2.081547327e+00 -2.081547327e+00 -2.023952196e+00 -2.023952196e+00 -1.908031393e+00 -1.908031393e+00 -1.090004047e+00 -1.090004047e+00 1.98 -2.065610932e+00 -2.065610932e+00 -2.119405358e+00 -2.119405358e+00 -1.878240679e+00 -1.878240679e+00 -1.251442428e+00 -1.251442428e+00 2.00 -2.046939394e+00 -2.046939394e+00 -2.202435848e+00 -2.202435848e+00 -1.847392834e+00 -1.847392834e+00 -1.397112320e+00 -1.397112320e+00 2.02 -2.025832611e+00 -2.025832611e+00 -2.274006823e+00 -2.274006823e+00 -1.815672140e+00 -1.815672140e+00 -1.528113194e+00 -1.528113194e+00 2.04 -2.002566947e+00 -2.002566947e+00 -2.335016768e+00 -2.335016768e+00 -1.783245146e+00 -1.783245146e+00 -1.645476942e+00 -1.645476942e+00 2.06 -1.977396890e+00 -1.977396890e+00 -2.386303533e+00 -2.386303533e+00 -1.750262172e+00 -1.750262172e+00 -1.750171660e+00 -1.750171660e+00 2.08 -1.950556601e+00 -1.950556601e+00 -2.428648139e+00 -2.428648139e+00 -1.716858688e+00 -1.716858688e+00 -1.843105235e+00 -1.843105235e+00 2.10 -1.922261353e+00 -1.922261353e+00 -2.462778347e+00 -2.462778347e+00 -1.683156584e+00 -1.683156584e+00 -1.925128756e+00 -1.925128756e+00 2.12 -1.892708883e+00 -1.892708883e+00 -2.489372016e+00 -2.489372016e+00 -1.649265342e+00 -1.649265342e+00 -1.997039741e+00 -1.997039741e+00 2.14 -1.862080648e+00 -1.862080648e+00 -2.509060269e+00 -2.509060269e+00 -1.615283111e+00 -1.615283111e+00 -2.059585211e+00 -2.059585211e+00 2.16 -1.830542991e+00 -1.830542991e+00 -2.522430455e+00 -2.522430455e+00 -1.581297686e+00 -1.581297686e+00 -2.113464597e+00 -2.113464597e+00 2.18 -1.798248239e+00 -1.798248239e+00 -2.530028944e+00 -2.530028944e+00 -1.547387420e+00 -1.547387420e+00 -2.159332503e+00 -2.159332503e+00 2.20 -1.765335716e+00 -1.765335716e+00 -2.532363747e+00 -2.532363747e+00 -1.513622054e+00 -1.513622054e+00 -2.197801318e+00 -2.197801318e+00 2.22 -1.731932696e+00 -1.731932696e+00 -2.529906981e+00 -2.529906981e+00 -1.480063476e+00 -1.480063476e+00 -2.229443698e+00 -2.229443698e+00 2.24 -1.698155283e+00 -1.698155283e+00 -2.523097181e+00 -2.523097181e+00 -1.446766426e+00 -1.446766426e+00 -2.254794910e+00 -2.254794910e+00 2.26 -1.664109235e+00 -1.664109235e+00 -2.512341478e+00 -2.512341478e+00 -1.413779129e+00 -1.413779129e+00 -2.274355053e+00 -2.274355053e+00 2.28 -1.629890733e+00 -1.629890733e+00 -2.498017635e+00 -2.498017635e+00 -1.381143891e+00 -1.381143891e+00 -2.288591163e+00 -2.288591163e+00 2.30 -1.595587094e+00 -1.595587094e+00 -2.480475964e+00 -2.480475964e+00 -1.348897632e+00 -1.348897632e+00 -2.297939198e+00 -2.297939198e+00 2.32 -1.561277434e+00 -1.561277434e+00 -2.460041127e+00 -2.460041127e+00 -1.317072381e+00 -1.317072381e+00 -2.302805919e+00 -2.302805919e+00 2.34 -1.527033289e+00 -1.527033289e+00 -2.437013820e+00 -2.437013820e+00 -1.285695729e+00 -1.285695729e+00 -2.303570663e+00 -2.303570663e+00 2.36 -1.492919190e+00 -1.492919190e+00 -2.411672360e+00 -2.411672360e+00 -1.254791238e+00 -1.254791238e+00 -2.300587025e+00 -2.300587025e+00 2.38 -1.458993200e+00 -1.458993200e+00 -2.384274166e+00 -2.384274166e+00 -1.224378828e+00 -1.224378828e+00 -2.294184437e+00 -2.294184437e+00 2.40 -1.425307410e+00 -1.425307410e+00 -2.355057158e+00 -2.355057158e+00 -1.194475114e+00 -1.194475114e+00 -2.284669663e+00 -2.284669663e+00 2.42 -1.391908403e+00 -1.391908403e+00 -2.324241055e+00 -2.324241055e+00 -1.167562631e+00 -1.167562631e+00 -2.272328210e+00 -2.272328210e+00 2.44 -1.358837686e+00 -1.358837686e+00 -2.292028608e+00 -2.292028608e+00 -1.178726199e+00 -1.178726199e+00 -2.257425655e+00 -2.257425655e+00 2.46 -1.326132089e+00 -1.326132089e+00 -2.258606739e+00 -2.258606739e+00 -1.194977851e+00 -1.194977851e+00 -2.240208897e+00 -2.240208897e+00 2.48 -1.293824139e+00 -1.293824139e+00 -2.224147625e+00 -2.224147625e+00 -1.164348261e+00 -1.164348261e+00 -2.220907338e+00 -2.220907338e+00 2.50 -1.261942401e+00 -1.261942401e+00 -2.188809696e+00 -2.188809696e+00 -1.134356373e+00 -1.134356373e+00 -2.199733992e+00 -2.199733992e+00 2.52 -1.230511804e+00 -1.230511804e+00 -2.152738585e+00 -2.152738585e+00 -1.105002797e+00 -1.105002797e+00 -2.176886534e+00 -2.176886534e+00 2.54 -1.199553934e+00 -1.199553934e+00 -2.116068010e+00 -2.116068010e+00 -1.076286581e+00 -1.076286581e+00 -2.152548280e+00 -2.152548280e+00 2.56 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