# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = Ca3Zn # 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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 2.902294916e+02 nan nan 1.06 2.746097885e+02 nan nan 1.08 2.598062294e+02 nan nan 1.10 2.457767785e+02 nan nan 1.12 2.324815423e+02 2.467722672e+02 nan 1.14 2.198826611e+02 2.350014399e+02 nan 1.16 2.079442062e+02 2.237736341e+02 2.763855164e+02 1.18 1.966320829e+02 2.130641830e+02 2.631235263e+02 1.20 1.859139374e+02 2.028495293e+02 2.504807838e+02 1.22 1.757590693e+02 1.931071752e+02 2.384286975e+02 1.24 1.661383474e+02 1.838156357e+02 2.269399859e+02 1.26 1.570241305e+02 1.749543929e+02 2.159886181e+02 1.28 1.483901925e+02 1.665038532e+02 2.055497564e+02 1.30 1.402116498e+02 1.584453059e+02 1.955997028e+02 1.32 1.324648938e+02 1.507608838e+02 1.861158463e+02 1.34 1.251275264e+02 1.434335251e+02 1.770766141e+02 1.36 1.181782980e+02 1.364469384e+02 1.684614238e+02 1.38 1.115970497e+02 1.297855670e+02 1.602506388e+02 1.40 1.053646577e+02 1.234345571e+02 1.524255244e+02 1.42 9.946298064e+01 1.173797256e+02 1.449682075e+02 1.44 9.387480970e+01 1.116075303e+02 1.378616367e+02 1.46 8.858382117e+01 1.061050416e+02 1.310895452e+02 1.48 8.357453138e+01 1.008599144e+02 1.246364146e+02 1.50 7.883225390e+01 9.586036214e+01 1.184874410e+02 1.52 7.434305885e+01 9.109513202e+01 1.126285022e+02 1.54 7.009373444e+01 8.655348070e+01 1.070461264e+02 1.56 6.607175020e+01 8.222515161e+01 1.017274629e+02 1.58 6.226522232e+01 7.810035303e+01 9.666025332e+01 1.60 5.866288053e+01 7.416973726e+01 9.183280442e+01 1.62 5.525403676e+01 7.042438063e+01 8.723396252e+01 1.64 5.202855541e+01 6.685576446e+01 8.285308856e+01 1.66 4.897682506e+01 6.345575682e+01 7.868003461e+01 1.68 4.608973160e+01 6.021659519e+01 7.470512134e+01 1.70 4.335863283e+01 5.713086975e+01 7.091911650e+01 1.72 4.077533420e+01 5.419150759e+01 6.731321444e+01 1.74 3.833206593e+01 5.139175746e+01 6.387901652e+01 1.76 3.602146116e+01 4.872517532e+01 6.060851241e+01 1.78 3.383653529e+01 4.618561049e+01 5.749406230e+01 1.80 3.177066635e+01 4.376719239e+01 5.452837980e+01 1.82 2.981757635e+01 4.146431794e+01 5.170451578e+01 1.84 2.797131363e+01 3.927163947e+01 4.901584278e+01 1.86 2.622623603e+01 3.718405319e+01 4.645604028e+01 1.88 2.457699498e+01 3.519668818e+01 4.401908057e+01 1.90 2.301852038e+01 3.330489585e+01 4.169921521e+01 1.92 2.154600626e+01 3.150423994e+01 3.949096224e+01 1.94 2.015489713e+01 2.979048685e+01 3.738909390e+01 1.96 1.884087509e+01 2.815959650e+01 3.538862486e+01 1.98 1.759984758e+01 2.660771362e+01 3.348480113e+01 2.00 1.642793571e+01 2.513115929e+01 3.167308930e+01 2.02 1.532146323e+01 2.372642305e+01 2.994916645e+01 2.04 1.427694605e+01 2.239015517e+01 2.830891039e+01 2.06 1.329108235e+01 2.111915946e+01 2.674839042e+01 2.08 1.236074307e+01 1.991038624e+01 2.526385847e+01 2.10 1.148296303e+01 1.876092571e+01 2.385174068e+01 2.12 1.065493239e+01 1.766800162e+01 2.250862934e+01 2.14 9.873988649e+00 1.662896519e+01 2.123127523e+01 2.16 9.137608966e+00 1.564128932e+01 2.001658027e+01 2.18 8.443402925e+00 1.470256307e+01 1.886159057e+01 2.20 7.789105671e+00 1.381048638e+01 1.776348970e+01 2.22 7.172571372e+00 1.296286499e+01 1.671959241e+01 2.24 6.591767042e+00 1.215760571e+01 1.572733847e+01 2.26 6.044766677e+00 1.139271173e+01 1.478428696e+01 2.28 5.529745682e+00 1.066627829e+01 1.388811071e+01 2.30 5.044975595e+00 9.976488450e+00 1.303659102e+01 2.32 4.588819086e+00 9.321609128e+00 1.222761266e+01 2.34 4.159725201e+00 8.699987240e+00 1.145915907e+01 2.36 3.756224865e+00 8.110046071e+00 1.072930776e+01 2.38 3.376926608e+00 7.550281785e+00 1.003622599e+01 2.40 3.020512516e+00 7.019260100e+00 9.378166583e+00 2.42 2.685734395e+00 6.515613111e+00 8.753463942e+00 2.44 2.371410117e+00 6.038036257e+00 8.160530297e+00 2.46 2.076420183e+00 5.585285427e+00 7.597852069e+00 2.48 1.799704434e+00 5.156174197e+00 7.063986436e+00 2.50 1.540258954e+00 4.749571186e+00 6.557558041e+00 2.52 1.297133125e+00 4.364397546e+00 6.077255865e+00 2.54 1.069426833e+00 3.999624548e+00 5.621830231e+00 2.56 8.562878242e-01 3.654271292e+00 5.190089958e+00 2.58 6.569091926e-01 3.327402512e+00 4.780899641e+00 2.60 4.705270041e-01 3.018126487e+00 4.393177056e+00 2.62 2.964180416e-01 2.725593041e+00 4.025890689e+00 2.64 1.338976636e-01 2.448991638e+00 3.678057377e+00 2.66 -1.768221966e-02 2.187549563e+00 3.348740058e+00 2.68 -1.589350674e-01 1.940530184e+00 3.037045626e+00 2.70 -2.904415322e-01 1.707231293e+00 2.742122886e+00 2.72 -4.127511833e-01 1.486983526e+00 2.463160600e+00 2.74 -5.263841450e-01 1.279148851e+00 2.199385632e+00 2.76 -6.318326466e-01 1.083119127e+00 1.950061168e+00 2.78 -7.295624932e-01 8.983147261e-01 1.714485027e+00 2.80 -8.200144590e-01 7.241832228e-01 1.491988048e+00 2.82 -9.036056071e-01 5.601981389e-01 1.281932549e+00 2.84 -9.807305422e-01 4.058577482e-01 1.083710862e+00 2.86 -1.051762596e+00 2.606839338e-01 8.967439323e-01 2.88 -1.117054953e+00 1.242210995e-01 7.204799871e-01 2.90 -1.176941711e+00 -3.964870820e-03 5.543932600e-01 2.92 -1.231738898e+00 -1.242876048e-01 3.979827801e-01 2.94 -1.281745422e+00 -2.371411890e-01 2.507712149e-01 2.96 -1.327243982e+00 -3.429010726e-01 1.123037673e-01 2.98 -1.368501925e+00 -4.419249295e-01 -1.785287603e-02 3.00 -1.405772059e+00 -5.345534812e-01 -1.401115469e-01 3.02 -1.439293428e+00 -6.211112826e-01 -2.548655520e-01 3.04 -1.469292038e+00 -7.019074703e-01 -3.624895846e-01 3.06 -1.495981553e+00 -7.772364784e-01 -4.633405933e-01 3.08 -1.519563948e+00 -8.473787203e-01 -5.577586109e-01 3.10 -1.540230133e+00 -9.126012398e-01 -6.460675447e-01 3.12 -1.558160542e+00 -9.731583318e-01 -7.285759294e-01 3.14 -1.573525686e+00 -1.029292135e+00 -8.055776457e-01 3.16 -1.586486687e+00 -1.081233199e+00 -8.773526050e-01 3.18 -1.597195778e+00 -1.129201019e+00 -9.441674022e-01 3.20 -1.605796773e+00 -1.173404556e+00 -1.006275938e+00 3.22 -1.612425521e+00 -1.214042724e+00 -1.063920014e+00 3.24 -1.617210327e+00 -1.251304862e+00 -1.117329894e+00 3.26 -1.620272359e+00 -1.285371175e+00 -1.166724849e+00 3.28 -1.621726028e+00 -1.316413167e+00 -1.212313668e+00 3.30 -1.621679350e+00 -1.344594043e+00 -1.254295149e+00 3.32 -1.620234288e+00 -1.370069098e+00 -1.292858568e+00 3.34 -1.617487076e+00 -1.392986089e+00 -1.328184122e+00 3.36 -1.613528527e+00 -1.413485587e+00 -1.360443353e+00 3.38 -1.608444326e+00 -1.431701311e+00 -1.389799559e+00 3.40 -1.602315299e+00 -1.447760453e+00 -1.416408172e+00 3.42 -1.595217682e+00 -1.461783983e+00 -1.440417133e+00 3.44 -1.587223364e+00 -1.473886941e+00 -1.461967239e+00 3.46 -1.578400119e+00 -1.484178716e+00 -1.481192476e+00 3.48 -1.568811832e+00 -1.492763312e+00 -1.498220345e+00 3.50 -1.558518708e+00 -1.499739599e+00 -1.513172155e+00 3.52 -1.547577466e+00 -1.505201562e+00 -1.526163325e+00 3.54 -1.536041535e+00 -1.509238521e+00 -1.537303648e+00 3.56 -1.523961224e+00 -1.511935361e+00 -1.546697565e+00 3.58 -1.511383897e+00 -1.513372736e+00 -1.554444409e+00 3.60 -1.498354130e+00 -1.513627270e+00 -1.560638647e+00 3.62 -1.484913862e+00 -1.512771750e+00 -1.565370106e+00 3.64 -1.471102537e+00 -1.510875303e+00 -1.568724194e+00 3.66 -1.456957244e+00 -1.508003577e+00 -1.570782102e+00 3.68 -1.442512840e+00 -1.504218899e+00 -1.571621007e+00 3.70 -1.427802076e+00 -1.499580437e+00 -1.571314257e+00 3.72 -1.412855706e+00 -1.494144349e+00 -1.569931548e+00 3.74 -1.397702604e+00 -1.487963927e+00 -1.567539102e+00 3.76 -1.382369859e+00 -1.481089733e+00 -1.564199824e+00 3.78 -1.366882878e+00 -1.473569730e+00 -1.559973456e+00 3.80 -1.351265476e+00 -1.465449405e+00 -1.554916733e+00 3.82 -1.335539962e+00 -1.456771892e+00 -1.549083516e+00 3.84 -1.319727225e+00 -1.447578077e+00 -1.542524928e+00 3.86 -1.303846809e+00 -1.437906712e+00 -1.535289488e+00 3.88 -1.287916989e+00 -1.427794518e+00 -1.527423222e+00 3.90 -1.271954841e+00 -1.417276278e+00 -1.518969791e+00 3.92 -1.255976307e+00 -1.406384933e+00 -1.509970594e+00 3.94 -1.239996257e+00 -1.395151672e+00 -1.500464874e+00 3.96 -1.224028553e+00 -1.383606017e+00 -1.490489824e+00 3.98 -1.208086098e+00 -1.371775899e+00 -1.480080676e+00 4.00 -1.192180895e+00 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-3.417264815e-01 5.78 -6.398177282e-02 -3.566326468e-01 -3.340023736e-01 5.80 -6.301540242e-02 -3.515686190e-01 -3.266747759e-01 5.82 -6.206420501e-02 -3.465673630e-01 -3.197226805e-01 5.84 -6.112794200e-02 -3.416280544e-01 -3.131218423e-01 5.86 -6.020637715e-02 -3.367498950e-01 -3.068457832e-01 5.88 -5.929927667e-02 -3.319321132e-01 -3.008667973e-01 5.90 -5.840640929e-02 -3.271739639e-01 -2.951569020e-01 5.92 -5.734360546e-02 -3.216667627e-01 -2.888464504e-01 5.94 -5.379847807e-02 -3.051463049e-01 -2.713263187e-01 5.96 -4.228214807e-02 -2.514692838e-01 -2.169457784e-01 5.98 -1.916196587e-02 -1.318653465e-01 -1.047239895e-01 6.00 -1.800370351e-24 -7.006655459e-23 -4.375996326e-23