# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-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 nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 4.392014863e+01 4.392014863e+01 nan nan 0.80 nan nan nan nan 4.014015245e+01 4.014015245e+01 nan nan 0.82 nan nan nan nan 3.663623553e+01 3.663623553e+01 nan nan 0.84 nan nan nan nan 3.339036318e+01 3.339036318e+01 nan nan 0.86 nan nan nan nan 3.038553066e+01 3.038553066e+01 nan nan 0.88 nan nan nan nan 2.760571957e+01 2.760571957e+01 nan nan 0.90 3.342619856e+01 3.342619856e+01 nan nan 2.503585391e+01 2.503585391e+01 nan nan 0.92 3.059565391e+01 3.059565391e+01 nan nan 2.266175598e+01 2.266175598e+01 nan nan 0.94 2.796932557e+01 2.796932557e+01 nan nan 2.047010312e+01 2.047010312e+01 nan nan 0.96 2.553337226e+01 2.553337226e+01 nan nan 1.844838494e+01 1.844838494e+01 nan nan 0.98 2.327486419e+01 2.327486419e+01 7.783434286e+01 7.783434286e+01 1.658486154e+01 1.658486154e+01 nan nan 1.00 2.118172400e+01 2.118172400e+01 7.219163014e+01 7.219163014e+01 1.486852303e+01 1.486852303e+01 8.047740493e+01 8.047740493e+01 1.02 1.924267125e+01 1.924267125e+01 6.691391380e+01 6.691391380e+01 1.328905014e+01 1.328905014e+01 7.512587417e+01 7.512587417e+01 1.04 1.744717065e+01 1.744717065e+01 6.197878101e+01 6.197878101e+01 1.183677641e+01 1.183677641e+01 7.009247637e+01 7.009247637e+01 1.06 1.578538360e+01 1.578538360e+01 5.736515975e+01 5.736515975e+01 1.050265180e+01 1.050265180e+01 6.535911465e+01 6.535911465e+01 1.08 1.424812278e+01 1.424812278e+01 5.305324004e+01 5.305324004e+01 9.278207743e+00 9.278207743e+00 6.090872712e+01 6.090872712e+01 1.10 1.282680974e+01 1.282680974e+01 4.902439971e+01 4.902439971e+01 8.155523867e+00 8.155523867e+00 5.672522692e+01 5.672522692e+01 1.12 1.151343525e+01 1.151343525e+01 4.526113432e+01 4.526113432e+01 7.127196248e+00 7.127196248e+00 5.279344516e+01 5.279344516e+01 1.14 1.030052211e+01 1.030052211e+01 4.174699082e+01 4.174699082e+01 6.186307107e+00 6.186307107e+00 4.909907657e+01 4.909907657e+01 1.16 9.181090463e+00 9.181090463e+00 3.846650532e+01 3.846650532e+01 5.326396146e+00 5.326396146e+00 4.562862840e+01 4.562862840e+01 1.18 8.148625373e+00 8.148625373e+00 3.540514421e+01 3.540514421e+01 4.541433284e+00 4.541433284e+00 4.236937189e+01 4.236937189e+01 1.20 7.197046376e+00 7.197046376e+00 3.254924889e+01 3.254924889e+01 3.825792820e+00 3.825792820e+00 3.930929665e+01 3.930929665e+01 1.22 6.320679158e+00 6.320679158e+00 2.988598367e+01 2.988598367e+01 3.174229037e+00 3.174229037e+00 3.643706783e+01 3.643706783e+01 1.24 5.514228959e+00 5.514228959e+00 2.740328677e+01 2.740328677e+01 2.581853060e+00 2.581853060e+00 3.374198585e+01 3.374198585e+01 1.26 4.772755748e+00 4.772755748e+00 2.508982427e+01 2.508982427e+01 2.044111016e+00 2.044111016e+00 3.121394867e+01 3.121394867e+01 1.28 4.091651024e+00 4.091651024e+00 2.293494673e+01 2.293494673e+01 1.556763417e+00 1.556763417e+00 2.884341652e+01 2.884341652e+01 1.30 3.466616072e+00 3.466616072e+00 2.092864850e+01 2.092864850e+01 1.115865647e+00 1.115865647e+00 2.662137885e+01 2.662137885e+01 1.32 2.893641677e+00 2.893641677e+00 1.906152933e+01 1.906152933e+01 7.177495839e-01 7.177495839e-01 2.453932351e+01 2.453932351e+01 1.34 2.368989137e+00 2.368989137e+00 1.732475843e+01 1.732475843e+01 3.590062351e-01 3.590062351e-01 2.258920791e+01 2.258920791e+01 1.36 1.889172495e+00 1.889172495e+00 1.571004055e+01 1.571004055e+01 3.646934767e-02 3.646934767e-02 2.076343213e+01 2.076343213e+01 1.38 1.450941947e+00 1.450941947e+00 1.420958412e+01 1.420958412e+01 -2.528000359e-01 -2.528000359e-01 1.905481375e+01 1.905481375e+01 1.40 1.051268318e+00 1.051268318e+00 1.281607138e+01 1.281607138e+01 -5.115281609e-01 -5.115281609e-01 1.745656434e+01 1.745656434e+01 1.42 6.873285344e-01 6.873285344e-01 1.152263014e+01 1.152263014e+01 -7.422423113e-01 -7.422423113e-01 1.596226748e+01 1.596226748e+01 1.44 3.564920595e-01 3.564920595e-01 1.032280735e+01 1.032280735e+01 -9.472837675e-01 -9.472837675e-01 1.456585822e+01 1.456585822e+01 1.46 5.630819357e-02 5.630819357e-02 9.210544162e+00 9.210544162e+00 -1.128820034e+00 -1.128820034e+00 1.326160376e+01 1.326160376e+01 1.48 -2.155057948e-01 -2.155057948e-01 8.180152539e+00 8.180152539e+00 -1.288856354e+00 -1.288856354e+00 1.204408540e+01 1.204408540e+01 1.50 -4.610757646e-01 -4.610757646e-01 7.226293180e+00 7.226293180e+00 -1.429246565e+00 -1.429246565e+00 1.090818156e+01 1.090818156e+01 1.52 -6.823810848e-01 -6.823810848e-01 6.343954801e+00 6.343954801e+00 -1.551703319e+00 -1.551703319e+00 9.849051821e+00 9.849051821e+00 1.54 -8.812643348e-01 -8.812643348e-01 5.528434631e+00 5.528434631e+00 -1.657807705e+00 -1.657807705e+00 8.862121922e+00 8.862121922e+00 1.56 -1.059440379e+00 -1.059440379e+00 4.775320047e+00 4.775320047e+00 -1.749018307e+00 -1.749018307e+00 7.943069611e+00 7.943069611e+00 1.58 -1.218504848e+00 -1.218504848e+00 4.080471305e+00 4.080471305e+00 -1.826679718e+00 -1.826679718e+00 7.087811307e+00 7.087811307e+00 1.60 -1.359942075e+00 -1.359942075e+00 3.440005274e+00 3.440005274e+00 -1.892030541e+00 -1.892030541e+00 6.292489504e+00 6.292489504e+00 1.62 -1.485132506e+00 -1.485132506e+00 2.850280140e+00 2.850280140e+00 -1.946210914e+00 -1.946210914e+00 5.553460876e+00 5.553460876e+00 1.64 -1.595359633e+00 -1.595359633e+00 2.307880998e+00 2.307880998e+00 -1.990269555e+00 -1.990269555e+00 4.867285023e+00 4.867285023e+00 1.66 -1.691816481e+00 -1.691816481e+00 1.809606296e+00 1.809606296e+00 -2.025170388e+00 -2.025170388e+00 4.230713824e+00 4.230713824e+00 1.68 -1.775611659e+00 -1.775611659e+00 1.352455067e+00 1.352455067e+00 -2.051798735e+00 -2.051798735e+00 3.640681346e+00 3.640681346e+00 1.70 -1.847775028e+00 -1.847775028e+00 9.336149185e-01 9.336149185e-01 -2.070967121e+00 -2.070967121e+00 3.094294301e+00 3.094294301e+00 1.72 -1.909262994e+00 -1.909262994e+00 5.504507105e-01 5.504507105e-01 -2.083420702e+00 -2.083420702e+00 2.588822975e+00 2.588822975e+00 1.74 -1.960963457e+00 -1.960963457e+00 2.004939134e-01 2.004939134e-01 -2.089842335e+00 -2.089842335e+00 2.121692648e+00 2.121692648e+00 1.76 -2.003700432e+00 -2.003700432e+00 -1.185674231e-01 -1.185674231e-01 -2.090857312e+00 -2.090857312e+00 1.690475433e+00 1.690475433e+00 1.78 -2.038238377e+00 -2.038238377e+00 -4.088981123e-01 -4.088981123e-01 -2.087037775e+00 -2.087037775e+00 1.292882546e+00 1.292882546e+00 1.80 -2.065286224e+00 -2.065286224e+00 -6.725247161e-01 -6.725247161e-01 -2.078906824e+00 -2.078906824e+00 9.267569601e-01 9.267569601e-01 1.82 -2.085501160e+00 -2.085501160e+00 -9.113439160e-01 -9.113439160e-01 -2.066942347e+00 -2.066942347e+00 5.900664284e-01 5.900664284e-01 1.84 -2.099492148e+00 -2.099492148e+00 -1.127130390e+00 -1.127130390e+00 -2.051580578e+00 -2.051580578e+00 2.808968593e-01 2.808968593e-01 1.86 -2.107823223e+00 -2.107823223e+00 -1.321544228e+00 -1.321544228e+00 -2.033219395e+00 -2.033219395e+00 -2.553976811e-03 -2.553976811e-03 1.88 -2.111016570e+00 -2.111016570e+00 -1.496137918e+00 -1.496137918e+00 -2.012221394e+00 -2.012221394e+00 -2.619824297e-01 -2.619824297e-01 1.90 -2.109555396e+00 -2.109555396e+00 -1.652362914e+00 -1.652362914e+00 -1.988916722e+00 -1.988916722e+00 -4.989846510e-01 -4.989846510e-01 1.92 -2.103886617e+00 -2.103886617e+00 -1.791575825e+00 -1.791575825e+00 -1.963605716e+00 -1.963605716e+00 -7.150619960e-01 -7.150619960e-01 1.94 -2.094423365e+00 -2.094423365e+00 -1.915044239e+00 -1.915044239e+00 -1.936561331e+00 -1.936561331e+00 -9.116261590e-01 -9.116261590e-01 1.96 -2.081547327e+00 -2.081547327e+00 -2.023952197e+00 -2.023952197e+00 -1.908031393e+00 -1.908031393e+00 -1.090004050e+00 -1.090004050e+00 1.98 -2.065610932e+00 -2.065610932e+00 -2.119405359e+00 -2.119405359e+00 -1.878240679e+00 -1.878240679e+00 -1.251442430e+00 -1.251442430e+00 2.00 -2.046939394e+00 -2.046939394e+00 -2.202435849e+00 -2.202435849e+00 -1.847392834e+00 -1.847392834e+00 -1.397112323e+00 -1.397112323e+00 2.02 -2.025832610e+00 -2.025832610e+00 -2.274006824e+00 -2.274006824e+00 -1.815672140e+00 -1.815672140e+00 -1.528113196e+00 -1.528113196e+00 2.04 -2.002566947e+00 -2.002566947e+00 -2.335016768e+00 -2.335016768e+00 -1.783245146e+00 -1.783245146e+00 -1.645476943e+00 -1.645476943e+00 2.06 -1.977396890e+00 -1.977396890e+00 -2.386303534e+00 -2.386303534e+00 -1.750262172e+00 -1.750262172e+00 -1.750171661e+00 -1.750171661e+00 2.08 -1.950556600e+00 -1.950556600e+00 -2.428648140e+00 -2.428648140e+00 -1.716858687e+00 -1.716858687e+00 -1.843105237e+00 -1.843105237e+00 2.10 -1.922261352e+00 -1.922261352e+00 -2.462778347e+00 -2.462778347e+00 -1.683156583e+00 -1.683156583e+00 -1.925128757e+00 -1.925128757e+00 2.12 -1.892708883e+00 -1.892708883e+00 -2.489372016e+00 -2.489372016e+00 -1.649265342e+00 -1.649265342e+00 -1.997039742e+00 -1.997039742e+00 2.14 -1.862080647e+00 -1.862080647e+00 -2.509060269e+00 -2.509060269e+00 -1.615283110e+00 -1.615283110e+00 -2.059585211e+00 -2.059585211e+00 2.16 -1.830542991e+00 -1.830542991e+00 -2.522430455e+00 -2.522430455e+00 -1.581297685e+00 -1.581297685e+00 -2.113464597e+00 -2.113464597e+00 2.18 -1.798248238e+00 -1.798248238e+00 -2.530028944e+00 -2.530028944e+00 -1.547387419e+00 -1.547387419e+00 -2.159332503e+00 -2.159332503e+00 2.20 -1.765335715e+00 -1.765335715e+00 -2.532363746e+00 -2.532363746e+00 -1.513622053e+00 -1.513622053e+00 -2.197801318e+00 -2.197801318e+00 2.22 -1.731932695e+00 -1.731932695e+00 -2.529906980e+00 -2.529906980e+00 -1.480063476e+00 -1.480063476e+00 -2.229443698e+00 -2.229443698e+00 2.24 -1.698155282e+00 -1.698155282e+00 -2.523097181e+00 -2.523097181e+00 -1.446766425e+00 -1.446766425e+00 -2.254794910e+00 -2.254794910e+00 2.26 -1.664109234e+00 -1.664109234e+00 -2.512341478e+00 -2.512341478e+00 -1.413779128e+00 -1.413779128e+00 -2.274355053e+00 -2.274355053e+00 2.28 -1.629890732e+00 -1.629890732e+00 -2.498017634e+00 -2.498017634e+00 -1.381143890e+00 -1.381143890e+00 -2.288591163e+00 -2.288591163e+00 2.30 -1.595587093e+00 -1.595587093e+00 -2.480475963e+00 -2.480475963e+00 -1.348897632e+00 -1.348897632e+00 -2.297939198e+00 -2.297939198e+00 2.32 -1.561277433e+00 -1.561277433e+00 -2.460041126e+00 -2.460041126e+00 -1.317072381e+00 -1.317072381e+00 -2.302805918e+00 -2.302805918e+00 2.34 -1.527033288e+00 -1.527033288e+00 -2.437013819e+00 -2.437013819e+00 -1.285695728e+00 -1.285695728e+00 -2.303570662e+00 -2.303570662e+00 2.36 -1.492919189e+00 -1.492919189e+00 -2.411672359e+00 -2.411672359e+00 -1.254791238e+00 -1.254791238e+00 -2.300587024e+00 -2.300587024e+00 2.38 -1.458993199e+00 -1.458993199e+00 -2.384274165e+00 -2.384274165e+00 -1.224378827e+00 -1.224378827e+00 -2.294184436e+00 -2.294184436e+00 2.40 -1.425307409e+00 -1.425307409e+00 -2.355057157e+00 -2.355057157e+00 -1.194475113e+00 -1.194475113e+00 -2.284669662e+00 -2.284669662e+00 2.42 -1.391908402e+00 -1.391908402e+00 -2.324241054e+00 -2.324241054e+00 -1.165093729e+00 -1.165093729e+00 -2.272328209e+00 -2.272328209e+00 2.44 -1.358837685e+00 -1.358837685e+00 -2.292028606e+00 -2.292028606e+00 -1.136245617e+00 -1.136245617e+00 -2.257425654e+00 -2.257425654e+00 2.46 -1.326132088e+00 -1.326132088e+00 -2.258606738e+00 -2.258606738e+00 -1.107939288e+00 -1.107939288e+00 -2.240208895e+00 -2.240208895e+00 2.48 -1.293824138e+00 -1.293824138e+00 -2.224147624e+00 -2.224147624e+00 -1.080181069e+00 -1.080181069e+00 -2.220907336e+00 -2.220907336e+00 2.50 -1.261942400e+00 -1.261942400e+00 -2.188809695e+00 -2.188809695e+00 -1.052975324e+00 -1.052975324e+00 -2.199733991e+00 -2.199733991e+00 2.52 -1.230511803e+00 -1.230511803e+00 -2.152738584e+00 -2.152738584e+00 -1.026324651e+00 -1.026324651e+00 -2.176886533e+00 -2.176886533e+00 2.54 -1.199553933e+00 -1.199553933e+00 -2.116068008e+00 -2.116068008e+00 -1.000230076e+00 -1.000230076e+00 -2.152548278e+00 -2.152548278e+00 2.56 -1.169087314e+00 -1.169087314e+00 -2.078920594e+00 -2.078920594e+00 -9.746912361e-01 -9.746912361e-01 -2.126889111e+00 -2.126889111e+00 2.58 -1.139127660e+00 -1.139127660e+00 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-1.776199802e+00 -1.776199802e+00 -8.457866484e-01 -8.457866484e-01 -1.890659283e+00 -1.890659283e+00 2.74 -9.188332099e-01 -9.188332099e-01 -1.738795453e+00 -1.738795453e+00 -8.231523774e-01 -8.231523774e-01 -1.858932160e+00 -1.858932160e+00 2.76 -8.937849239e-01 -8.937849239e-01 -1.701678402e+00 -1.701678402e+00 -8.010813304e-01 -8.010813304e-01 -1.827011873e+00 -1.827011873e+00 2.78 -8.692908412e-01 -8.692908412e-01 -1.664890763e+00 -1.664890763e+00 -7.795635873e-01 -7.795635873e-01 -1.794967792e+00 -1.794967792e+00 2.80 -8.453481769e-01 -8.453481769e-01 -1.628470145e+00 -1.628470145e+00 -7.585890054e-01 -7.585890054e-01 -1.762863414e+00 -1.762863414e+00 2.82 -8.219532693e-01 -8.219532693e-01 -1.592449991e+00 -1.592449991e+00 -7.381472671e-01 -7.381472671e-01 -1.730756768e+00 -1.730756768e+00 2.84 -7.991489953e-01 -7.991489953e-01 -1.556859900e+00 -1.556859900e+00 -7.182279245e-01 -7.182279245e-01 -1.698700794e+00 -1.698700794e+00 2.86 -7.795720239e-01 -7.795720239e-01 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-3.003047052e-01 -3.003047052e-01 -1.222933634e-01 -1.222933634e-01 -3.989376461e-01 -3.989376461e-01 4.14 -8.857318181e-02 -8.857318181e-02 -2.923576452e-01 -2.923576452e-01 -1.189709884e-01 -1.189709884e-01 -3.896141135e-01 -3.896141135e-01 4.16 -8.572722927e-02 -8.572722927e-02 -2.846173526e-01 -2.846173526e-01 -1.157400198e-01 -1.157400198e-01 -3.805104641e-01 -3.805104641e-01 4.18 -8.296954212e-02 -8.296954212e-02 -2.770785654e-01 -2.770785654e-01 -1.125979349e-01 -1.125979349e-01 -3.716216423e-01 -3.716216423e-01 4.20 -8.029749117e-02 -8.029749117e-02 -2.697361453e-01 -2.697361453e-01 -1.095422802e-01 -1.095422802e-01 -3.629426884e-01 -3.629426884e-01 4.22 -7.770852158e-02 -7.770852158e-02 -2.625850757e-01 -2.625850757e-01 -1.065706697e-01 -1.065706697e-01 -3.544687385e-01 -3.544687385e-01 4.24 -7.520015086e-02 -7.520015086e-02 -2.556204600e-01 -2.556204600e-01 -1.036807830e-01 -1.036807830e-01 -3.461950243e-01 -3.461950243e-01 4.26 -7.276996709e-02 -7.276996709e-02 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