# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti # implementation = 2024--Huang-S--Ni-Al-Co-Ti--LAMMPS--ipr1 # composition = NiTi3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 6.157102598e+02 nan nan 0.92 5.533629743e+02 nan nan 0.94 4.966522536e+02 nan nan 0.96 4.454073618e+02 nan nan 0.98 3.993399539e+02 6.133381558e+02 nan 1.00 3.580925300e+02 5.566392873e+02 nan 1.02 3.212730983e+02 5.050252268e+02 5.467403614e+02 1.04 2.884794869e+02 4.582027647e+02 4.981058962e+02 1.06 2.593159835e+02 4.158424253e+02 4.538898221e+02 1.08 2.333198941e+02 3.773739110e+02 4.134368938e+02 1.10 2.100218835e+02 3.421435943e+02 3.759651178e+02 1.12 1.891718422e+02 3.100170228e+02 3.414637248e+02 1.14 1.705322749e+02 2.808305503e+02 3.098669624e+02 1.16 1.538778128e+02 2.543941794e+02 2.810562613e+02 1.18 1.389982580e+02 2.305045634e+02 2.548787581e+02 1.20 1.257001658e+02 2.089544432e+02 2.311612531e+02 1.22 1.138073802e+02 1.895393392e+02 2.097205896e+02 1.24 1.031608421e+02 1.720621484e+02 1.903712451e+02 1.26 9.361791398e+01 1.563361570e+02 1.729307600e+02 1.28 8.505140204e+01 1.421868628e+02 1.572234956e+02 1.30 7.734840284e+01 1.294529207e+02 1.430831191e+02 1.32 7.040907210e+01 1.179864470e+02 1.303541204e+02 1.34 6.414537855e+01 1.076528678e+02 1.188926056e+02 1.36 5.847989023e+01 9.833045509e+01 1.085665612e+02 1.38 5.334462074e+01 8.990965342e+01 9.925573083e+01 1.40 4.867995450e+01 8.229228115e+01 9.085122519e+01 1.42 4.443365989e+01 7.539066553e+01 8.325495221e+01 1.44 4.055999371e+01 6.912675294e+01 7.637892591e+01 1.46 3.701889674e+01 6.343122908e+01 7.014449607e+01 1.48 3.377527636e+01 5.824266779e+01 6.448157066e+01 1.50 3.079837146e+01 5.350672373e+01 5.932785494e+01 1.52 2.806119311e+01 4.917537913e+01 5.462811315e+01 1.54 2.554003455e+01 4.520624699e+01 5.033346159e+01 1.56 2.321404319e+01 4.156193415e+01 4.640070472e+01 1.58 2.106484860e+01 3.820946377e+01 4.279171908e+01 1.60 1.907623950e+01 3.511975409e+01 3.947288553e+01 1.62 1.723388427e+01 3.226715205e+01 3.641457257e+01 1.64 1.552508942e+01 2.962901755e+01 3.359066872e+01 1.66 1.393859105e+01 2.718535405e+01 3.097816119e+01 1.68 1.246437504e+01 2.491848259e+01 2.855675994e+01 1.70 1.109352197e+01 2.281275423e+01 2.630856266e+01 1.72 9.818073302e+00 2.085429747e+01 2.421775776e+01 1.74 8.630915946e+00 1.903079720e+01 2.227036274e+01 1.76 7.525682462e+00 1.733129711e+01 2.045399359e+01 1.78 6.496664618e+00 1.574600149e+01 1.875766280e+01 1.80 5.538738417e+00 1.426611228e+01 1.717160296e+01 1.82 4.647287340e+00 1.288370930e+01 1.568711258e+01 1.84 3.818089174e+00 1.159164756e+01 1.429642220e+01 1.86 3.047247649e+00 1.038346781e+01 1.299257807e+01 1.88 2.331164034e+00 9.253318604e+00 1.176934118e+01 1.90 1.666510279e+00 8.195888643e+00 1.062109997e+01 1.92 1.050183537e+00 7.206347806e+00 9.542794742e+00 1.94 4.792683731e-01 6.280295745e+00 8.529852228e+00 1.96 -4.897786128e-02 5.413717127e+00 7.578129179e+00 1.98 -5.371366548e-01 4.602942444e+00 6.683863415e+00 2.00 -9.876388883e-01 3.844613687e+00 5.843631516e+00 2.02 -1.402774421e+00 3.135651133e+00 5.054311549e+00 2.04 -1.784700856e+00 2.473202785e+00 4.313031808e+00 2.06 -2.135451552e+00 1.854594125e+00 3.617108429e+00 2.08 -2.456942985e+00 1.277309949e+00 2.964022525e+00 2.10 -2.750981534e+00 7.389838200e-01 2.351408298e+00 2.12 -3.019269753e+00 2.373885901e-01 1.777042565e+00 2.14 -3.263412187e+00 -2.295721977e-01 1.238835396e+00 2.16 -3.484920794e+00 -6.638721531e-01 7.348217139e-01 2.18 -3.685219997e+00 -1.067369202e+00 2.631537297e-01 2.20 -3.865651420e+00 -1.441812201e+00 -1.779059534e-01 2.22 -4.027478337e+00 -1.788847048e+00 -5.899906489e-01 2.24 -4.171889853e+00 -2.110022359e+00 -9.746353848e-01 2.26 -4.300004861e+00 -2.406794784e+00 -1.333282308e+00 2.28 -4.412875770e+00 -2.680533987e+00 -1.667285717e+00 2.30 -4.511492047e+00 -2.932527336e+00 -1.977916783e+00 2.32 -4.596783756e+00 -3.163984825e+00 -2.266368752e+00 2.34 -4.669627087e+00 -3.376049511e+00 -2.533770519e+00 2.36 -4.730849812e+00 -3.569807973e+00 -2.781200362e+00 2.38 -4.781233996e+00 -3.746293640e+00 -3.009689067e+00 2.40 -4.821518282e+00 -3.906489181e+00 -3.220221750e+00 2.42 -4.852400073e+00 -4.051328795e+00 -3.413739627e+00 2.44 -4.874537615e+00 -4.181700408e+00 -3.591141729e+00 2.46 -4.888551978e+00 -4.298447779e+00 -3.753286557e+00 2.48 -4.895028953e+00 -4.402372515e+00 -3.900993701e+00 2.50 -4.894520851e+00 -4.494236008e+00 -4.035045385e+00 2.52 -4.887548222e+00 -4.574761277e+00 -4.156187979e+00 2.54 -4.874601497e+00 -4.644634749e+00 -4.265133451e+00 2.56 -4.856142541e+00 -4.704507949e+00 -4.362560774e+00 2.58 -4.832606142e+00 -4.755005864e+00 -4.449117281e+00 2.60 -4.804401427e+00 -4.796773078e+00 -4.525419975e+00 2.62 -4.771913202e+00 -4.830275400e+00 -4.592056795e+00 2.64 -4.735503239e+00 -4.856017679e+00 -4.649587829e+00 2.66 -4.695511490e+00 -4.874548274e+00 -4.698546493e+00 2.68 -4.652257251e+00 -4.886341033e+00 -4.739440658e+00 2.70 -4.606040261e+00 -4.891844889e+00 -4.772753743e+00 2.72 -4.557141850e+00 -4.891485044e+00 -4.798945761e+00 2.74 -4.507292244e+00 -4.885664102e+00 -4.818454329e+00 2.76 -4.468619847e+00 -4.874763158e+00 -4.831695636e+00 2.78 -4.426165866e+00 -4.859142827e+00 -4.839065384e+00 2.80 -4.368595287e+00 -4.839144238e+00 -4.840939675e+00 2.82 -4.309513526e+00 -4.815089974e+00 -4.837675882e+00 2.84 -4.249109898e+00 -4.787284974e+00 -4.829629109e+00 2.86 -4.187561201e+00 -4.756017398e+00 -4.818009258e+00 2.88 -4.125032409e+00 -4.721559440e+00 -4.805259623e+00 2.90 -4.061677333e+00 -4.684168118e+00 -4.785466748e+00 2.92 -3.997639245e+00 -4.644086021e+00 -4.761183386e+00 2.94 -3.933051467e+00 -4.601542020e+00 -4.733558453e+00 2.96 -3.868037941e+00 -4.556751949e+00 -4.702839604e+00 2.98 -3.802713757e+00 -4.509919256e+00 -4.669261526e+00 3.00 -3.737185659e+00 -4.461235618e+00 -4.633046536e+00 3.02 -3.671552526e+00 -4.410881534e+00 -4.594405145e+00 3.04 -3.605905826e+00 -4.359026887e+00 -4.553536612e+00 3.06 -3.540330046e+00 -4.305831478e+00 -4.510629460e+00 3.08 -3.474903099e+00 -4.251445539e+00 -4.465861981e+00 3.10 -3.409696712e+00 -4.196010219e+00 -4.419402717e+00 3.12 -3.344776789e+00 -4.139658046e+00 -4.371410916e+00 3.14 -3.280203762e+00 -4.082513371e+00 -4.322036976e+00 3.16 -3.216032914e+00 -4.024692787e+00 -4.271422861e+00 3.18 -3.152314691e+00 -3.966305532e+00 -4.219702508e+00 3.20 -3.089094995e+00 -3.907453867e+00 -4.167002208e+00 3.22 -3.026415463e+00 -3.848233440e+00 -4.113440978e+00 3.24 -2.964313729e+00 -3.788733636e+00 -4.059130911e+00 3.26 -2.902823669e+00 -3.729037899e+00 -4.004177512e+00 3.28 -2.841975641e+00 -3.669224050e+00 -3.948680021e+00 3.30 -2.781796705e+00 -3.609364583e+00 -3.892731721e+00 3.32 -2.722310828e+00 -3.549526949e+00 -3.836420229e+00 3.34 -2.663539089e+00 -3.489773824e+00 -3.779827780e+00 3.36 -2.605499863e+00 -3.430163367e+00 -3.723031493e+00 3.38 -2.548208994e+00 -3.370749465e+00 -3.666103625e+00 3.40 -2.491679969e+00 -3.311581961e+00 -3.609111820e+00 3.42 -2.435924070e+00 -3.252706875e+00 -3.552119337e+00 3.44 -2.380950524e+00 -3.194166618e+00 -3.495185278e+00 3.46 -2.326766643e+00 -3.136000184e+00 -3.438364795e+00 3.48 -2.273377957e+00 -3.078243346e+00 -3.381843648e+00 3.50 -2.220788339e+00 -3.020928829e+00 -3.328951490e+00 3.52 -2.169000122e+00 -2.964086487e+00 -3.287393121e+00 3.54 -2.118014209e+00 -2.907743458e+00 -3.242827542e+00 3.56 -2.067830180e+00 -2.851924326e+00 -3.186685480e+00 3.58 -2.018446388e+00 -2.796651259e+00 -3.130926116e+00 3.60 -1.969860057e+00 -2.741944154e+00 -3.075581992e+00 3.62 -1.922067363e+00 -2.687820766e+00 -3.020683084e+00 3.64 -1.875063521e+00 -2.634296833e+00 -2.966256944e+00 3.66 -1.828842866e+00 -2.581386193e+00 -2.912328823e+00 3.68 -1.783398920e+00 -2.529100902e+00 -2.858921805e+00 3.70 -1.738724465e+00 -2.477451333e+00 -2.806056922e+00 3.72 -1.694811612e+00 -2.426446285e+00 -2.753753270e+00 3.74 -1.651651857e+00 -2.376093074e+00 -2.702028112e+00 3.76 -1.609236145e+00 -2.326397625e+00 -2.650896989e+00 3.78 -1.567554923e+00 -2.277364561e+00 -2.600373811e+00 3.80 -1.526598195e+00 -2.228997282e+00 -2.550470953e+00 3.82 -1.486355571e+00 -2.181298044e+00 -2.501199345e+00 3.84 -1.446816312e+00 -2.134268035e+00 -2.452568552e+00 3.86 -1.407969382e+00 -2.087907441e+00 -2.404586860e+00 3.88 -1.369803487e+00 -2.042215517e+00 -2.357261347e+00 3.90 -1.332307116e+00 -1.997190645e+00 -2.310597956e+00 3.92 -1.295468584e+00 -1.952830401e+00 -2.264601569e+00 3.94 -1.259276068e+00 -1.909131607e+00 -2.219276064e+00 3.96 -1.223717648e+00 -1.866090385e+00 -2.174624386e+00 3.98 -1.188781338e+00 -1.823702212e+00 -2.130648597e+00 4.00 -1.154455125e+00 -1.781961969e+00 -2.087349938e+00 4.02 -1.121563857e+00 -1.740863986e+00 -2.044728883e+00 4.04 -1.101281776e+00 -1.700402088e+00 -2.002785183e+00 4.06 -1.066217764e+00 -1.660569639e+00 -1.961517919e+00 4.08 -5.559842084e-01 -1.621359582e+00 -1.920925546e+00 4.10 -5.147118671e-01 -1.582764479e+00 -1.881005936e+00 4.12 -4.946571550e-01 -1.544776552e+00 -1.841756418e+00 4.14 -4.751167403e-01 -1.507387716e+00 -1.803173819e+00 4.16 -4.560818415e-01 -1.470589619e+00 -1.765254496e+00 4.18 -4.375436775e-01 -1.434373672e+00 -1.727994375e+00 4.20 -4.194934757e-01 -1.398731090e+00 -1.691388982e+00 4.22 -4.019224798e-01 -1.363652919e+00 -1.655433476e+00 4.24 -3.848219575e-01 -1.329130074e+00 -1.620122673e+00 4.26 -3.681832076e-01 -1.295010035e+00 -1.585451082e+00 4.28 -3.519975672e-01 -1.258121066e+00 -1.551412923e+00 4.30 -3.362564182e-01 -1.203857046e+00 -1.518002159e+00 4.32 -3.209511942e-01 -1.095887093e+00 -1.485212513e+00 4.34 -3.060733865e-01 -1.031176660e+00 -1.453037497e+00 4.36 -2.916145505e-01 -1.000347197e+00 -1.421470428e+00 4.38 -2.775663116e-01 -9.699669584e-01 -1.390504447e+00 4.40 -2.644055020e-01 -9.400419875e-01 -1.360132545e+00 4.42 -2.612048729e-01 -9.105791229e-01 -1.330347571e+00 4.44 -2.967406682e-01 -8.815859848e-01 -1.301142256e+00 4.46 -3.341737322e-01 -8.530709437e-01 -1.272509227e+00 4.48 -2.409631130e-01 -8.250430745e-01 -1.244441018e+00 4.50 -2.356456056e-01 -7.975120954e-01 -1.216930089e+00 4.52 -2.304458050e-01 -7.704882890e-01 -1.189968836e+00 4.54 -2.253618278e-01 -7.439824079e-01 -1.163549607e+00 4.56 -2.203917953e-01 -7.180055636e-01 -1.137664708e+00 4.58 -2.155338354e-01 -6.925690989e-01 -1.112306418e+00 4.60 -2.107860839e-01 -6.676844466e-01 -1.087467000e+00 4.62 -2.061466859e-01 -6.433629739e-01 -1.063138707e+00 4.64 -2.016137972e-01 -6.196158164e-01 -1.039313795e+00 4.66 -1.971855853e-01 -5.964537034e-01 -1.015984530e+00 4.68 -1.928602306e-01 -5.738867769e-01 -9.931431945e-01 4.70 -1.886359271e-01 -5.519244094e-01 -9.707820974e-01 4.72 -1.845108841e-01 -5.305750224e-01 -9.488935803e-01 4.74 -1.804833262e-01 -5.098459111e-01 -9.274700240e-01 4.76 -1.765514945e-01 -4.897430774e-01 -9.065038550e-01 4.78 -1.727136473e-01 -4.702710781e-01 -8.859875512e-01 4.80 -1.689680606e-01 -4.514328892e-01 -8.659136473e-01 4.82 -1.653130291e-01 -4.332297915e-01 -8.462747405e-01 4.84 -1.617468660e-01 -4.156612809e-01 -8.270634947e-01 4.86 -1.582679042e-01 -3.987250045e-01 -8.082726454e-01 4.88 -1.548744963e-01 -3.824167259e-01 -7.898950037e-01 4.90 -1.515650150e-01 -3.667303202e-01 -7.719234604e-01 4.92 -1.479832106e-01 -3.511818238e-01 -7.534796231e-01 4.94 -1.396694724e-01 -3.299239577e-01 -7.232349776e-01 4.96 -1.153086079e-01 -2.857726024e-01 -6.435150030e-01 4.98 -6.162530500e-02 -1.778258244e-01 -4.129729793e-01 5.00 -1.237724187e-22 -5.228910564e-22 -5.471332075e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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