# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = FeSMgS3 # 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 3.986976480e+02 nan nan 0.92 3.691603478e+02 nan nan 0.94 3.413392730e+02 nan nan 0.96 3.142718474e+02 nan nan 0.98 2.885104150e+02 3.182833947e+02 nan 1.00 2.643810770e+02 2.966005954e+02 nan 1.02 2.420385733e+02 2.766328708e+02 3.717686542e+02 1.04 2.215212655e+02 2.581075063e+02 3.468414770e+02 1.06 2.027911710e+02 2.401320614e+02 3.225079062e+02 1.08 1.857625992e+02 2.228119651e+02 2.989534654e+02 1.10 1.703224581e+02 2.063625711e+02 2.765241942e+02 1.12 1.563443301e+02 1.909062606e+02 2.554229932e+02 1.14 1.436980017e+02 1.764986148e+02 2.357495063e+02 1.16 1.322557321e+02 1.631483410e+02 2.175305035e+02 1.18 1.218961428e+02 1.508322271e+02 2.007427652e+02 1.20 1.124938072e+02 1.395061724e+02 1.853301079e+02 1.22 1.038764066e+02 1.291133147e+02 1.712158911e+02 1.24 9.596780655e+01 1.195899090e+02 1.583120899e+02 1.26 8.870930134e+01 1.108695464e+02 1.465257657e+02 1.28 8.204406954e+01 1.028709837e+02 1.357635696e+02 1.30 7.591856526e+01 9.551339060e+01 1.259347754e+02 1.32 7.028324442e+01 8.874664759e+01 1.169532177e+02 1.34 6.509285710e+01 8.252196151e+01 1.087383136e+02 1.36 6.030645997e+01 7.679256758e+01 1.012156571e+02 1.38 5.588749251e+01 7.151456511e+01 9.431733466e+01 1.40 5.180350055e+01 6.664730089e+01 8.798185027e+01 1.42 4.802540861e+01 6.215351135e+01 8.215385612e+01 1.44 4.452715422e+01 5.799930070e+01 7.678375360e+01 1.46 4.128524501e+01 5.415364874e+01 7.182668977e+01 1.48 3.826847286e+01 5.056167877e+01 6.720227907e+01 1.50 3.545434642e+01 4.718904584e+01 6.286106153e+01 1.52 3.283012872e+01 4.402512536e+01 5.878920069e+01 1.54 3.038357549e+01 4.105878707e+01 5.497204557e+01 1.56 2.810303596e+01 3.827892853e+01 5.139490234e+01 1.58 2.597739118e+01 3.567455305e+01 4.804319781e+01 1.60 2.399576421e+01 3.323494996e+01 4.490273913e+01 1.62 2.214791723e+01 3.094982134e+01 4.195989585e+01 1.64 2.042437099e+01 2.880935944e+01 3.920171252e+01 1.66 1.881636003e+01 2.680428807e+01 3.661597023e+01 1.68 1.731578665e+01 2.492587850e+01 3.419121143e+01 1.70 1.591517531e+01 2.316594751e+01 3.191673858e+01 1.72 1.460762857e+01 2.151684336e+01 2.978259492e+01 1.74 1.338678513e+01 1.997142405e+01 2.777953361e+01 1.76 1.224678044e+01 1.852301201e+01 2.589895442e+01 1.78 1.118220989e+01 1.716520822e+01 2.413265414e+01 1.80 1.018809458e+01 1.589199083e+01 2.247295166e+01 1.82 9.259849654e+00 1.469780096e+01 2.091279662e+01 1.84 8.393254901e+00 1.357750586e+01 1.944571608e+01 1.86 7.584427576e+00 1.252636269e+01 1.806576208e+01 1.88 6.829795599e+00 1.153998491e+01 1.676746272e+01 1.90 6.126044577e+00 1.061431152e+01 1.554577725e+01 1.92 5.470057345e+00 9.745578949e+00 1.439605516e+01 1.94 4.858898490e+00 8.930295734e+00 1.331399918e+01 1.96 4.289806469e+00 8.165219720e+00 1.229563227e+01 1.98 3.760185749e+00 7.447337594e+00 1.133726804e+01 2.00 3.267598997e+00 6.773846579e+00 1.043548458e+01 2.02 2.809759405e+00 6.142138073e+00 9.587101189e+00 2.04 2.384523140e+00 5.549782970e+00 8.789157864e+00 2.06 1.989881975e+00 4.994518503e+00 8.038897108e+00 2.08 1.623956109e+00 4.474236416e+00 7.333747845e+00 2.10 1.284987195e+00 3.986971573e+00 6.671310111e+00 2.12 9.713315788e-01 3.530879528e+00 6.049323245e+00 2.14 6.814537541e-01 3.104210758e+00 5.465629145e+00 2.16 4.139179803e-01 2.705304111e+00 4.918164417e+00 2.18 1.673705578e-01 2.332583662e+00 4.404957633e+00 2.20 -5.947138542e-02 1.984555640e+00 3.924126758e+00 2.22 -2.678233111e-01 1.659805455e+00 3.473876686e+00 2.24 -4.588362051e-01 1.356994773e+00 3.052496874e+00 2.26 -6.335993958e-01 1.074858635e+00 2.658358998e+00 2.28 -7.931432566e-01 8.122025083e-01 2.289914630e+00 2.30 -9.384418093e-01 5.678971264e-01 1.945692929e+00 2.32 -1.070415235e+00 3.408719931e-01 1.624298288e+00 2.34 -1.189932293e+00 1.301126519e-01 1.324407986e+00 2.36 -1.297812667e+00 -6.534127147e-02 1.044769795e+00 2.38 -1.394829230e+00 -2.463980315e-01 7.841995599e-01 2.40 -1.481711138e+00 -4.139157143e-01 5.415787662e-01 2.42 -1.559148951e+00 -5.687041967e-01 3.158520774e-01 2.44 -1.627796355e+00 -7.115270961e-01 1.060248592e-01 2.46 -1.688267473e+00 -8.431037048e-01 -8.883929071e-02 2.48 -1.741127409e+00 -9.641109178e-01 -2.696210249e-01 2.50 -1.786871205e+00 -1.075185135e+00 -4.371477076e-01 2.52 -1.825983815e+00 -1.176924136e+00 -5.921958562e-01 2.54 -1.858978013e+00 -1.269888934e+00 -7.354935652e-01 2.56 -1.886295365e+00 -1.354605584e+00 -8.677228843e-01 2.58 -1.908349412e+00 -1.431566965e+00 -9.895221619e-01 2.60 -1.925527201e+00 -1.501234512e+00 -1.101488344e+00 2.62 -1.938190681e+00 -1.564039906e+00 -1.204179217e+00 2.64 -1.946678242e+00 -1.620387353e+00 -1.298116540e+00 2.66 -1.951307790e+00 -1.670658719e+00 -1.383793490e+00 2.68 -1.952378296e+00 -1.715216783e+00 -1.461679283e+00 2.70 -1.950170925e+00 -1.754406197e+00 -1.532220385e+00 2.72 -1.944949987e+00 -1.788554314e+00 -1.595841509e+00 2.74 -1.936963831e+00 -1.817971969e+00 -1.652946580e+00 2.76 -1.926448801e+00 -1.842954236e+00 -1.703919663e+00 2.78 -1.913656722e+00 -1.863781152e+00 -1.749125845e+00 2.80 -1.898871611e+00 -1.880718405e+00 -1.788912087e+00 2.82 -1.882390647e+00 -1.894017998e+00 -1.823608037e+00 2.84 -1.864472502e+00 -1.903918879e+00 -1.853526807e+00 2.86 -1.845226846e+00 -1.910647552e+00 -1.878965727e+00 2.88 -1.824411856e+00 -1.914418652e+00 -1.900207056e+00 2.90 -1.801585591e+00 -1.915435508e+00 -1.917518680e+00 2.92 -1.777554216e+00 -1.913891128e+00 -1.931154815e+00 2.94 -1.752533191e+00 -1.909978032e+00 -1.941356254e+00 2.96 -1.726643067e+00 -1.903903289e+00 -1.948351690e+00 2.98 -1.699996262e+00 -1.895884480e+00 -1.952357754e+00 3.00 -1.672697514e+00 -1.886133054e+00 -1.953579703e+00 3.02 -1.644844318e+00 -1.874816433e+00 -1.952211955e+00 3.04 -1.616527338e+00 -1.861984907e+00 -1.948438594e+00 3.06 -1.587830796e+00 -1.847447462e+00 -1.942433851e+00 3.08 -1.558832847e+00 -1.831155031e+00 -1.934362570e+00 3.10 -1.529605922e+00 -1.813621839e+00 -1.924380652e+00 3.12 -1.500217067e+00 -1.794961389e+00 -1.912635473e+00 3.14 -1.470728257e+00 -1.775276626e+00 -1.899266296e+00 3.16 -1.441196691e+00 -1.754664515e+00 -1.884404654e+00 3.18 -1.411675076e+00 -1.733216335e+00 -1.868174725e+00 3.20 -1.382211894e+00 -1.711017962e+00 -1.850693680e+00 3.22 -1.352851654e+00 -1.688150131e+00 -1.832072028e+00 3.24 -1.323635129e+00 -1.664688697e+00 -1.812413935e+00 3.26 -1.294599582e+00 -1.640704878e+00 -1.791817537e+00 3.28 -1.265778973e+00 -1.616265483e+00 -1.770375232e+00 3.30 -1.237204158e+00 -1.591433138e+00 -1.748173969e+00 3.32 -1.208903066e+00 -1.566266500e+00 -1.725295509e+00 3.34 -1.180900832e+00 -1.540820450e+00 -1.701816690e+00 3.36 -1.153219383e+00 -1.515146293e+00 -1.677809683e+00 3.38 -1.125880239e+00 -1.489291937e+00 -1.653346948e+00 3.40 -1.098902225e+00 -1.463302071e+00 -1.628523747e+00 3.42 -1.072300021e+00 -1.437218325e+00 -1.603465829e+00 3.44 -1.046087378e+00 -1.411079433e+00 -1.578319524e+00 3.46 -1.020276125e+00 -1.384921381e+00 -1.553229009e+00 3.48 -9.948762247e-01 -1.358777551e+00 -1.528290734e+00 3.50 -9.698958111e-01 -1.332678851e+00 -1.503472619e+00 3.52 -9.453411837e-01 -1.306653848e+00 -1.478484491e+00 3.54 -9.212167255e-01 -1.280728872e+00 -1.452634570e+00 3.56 -8.975246886e-01 -1.254928050e+00 -1.426326506e+00 3.58 -8.742647226e-01 -1.229273537e+00 -1.400037038e+00 3.60 -8.514328416e-01 -1.203786783e+00 -1.373797784e+00 3.62 -8.290189871e-01 -1.178485675e+00 -1.347638021e+00 3.64 -8.070002417e-01 -1.153387102e+00 -1.321584818e+00 3.66 -7.853147416e-01 -1.128506362e+00 -1.295663152e+00 3.68 -7.635783014e-01 -1.103857229e+00 -1.269896024e+00 3.70 -7.422683619e-01 -1.079452033e+00 -1.244304570e+00 3.72 -7.223480023e-01 -1.055301730e+00 -1.218908158e+00 3.74 -7.029200105e-01 -1.031415967e+00 -1.193724494e+00 3.76 -6.839605030e-01 -1.007803149e+00 -1.168769703e+00 3.78 -6.654581825e-01 -9.844704860e-01 -1.144058425e+00 3.80 -6.474051080e-01 -9.614240507e-01 -1.119603885e+00 3.82 -6.297945341e-01 -9.386688177e-01 -1.095417974e+00 3.84 -6.126201656e-01 -9.162087018e-01 -1.071511311e+00 3.86 -5.958758491e-01 -8.940465857e-01 -1.047893299e+00 3.88 -5.795550926e-01 -8.721843388e-01 -1.024572174e+00 3.90 -5.635766068e-01 -8.506228228e-01 -1.001555037e+00 3.92 -5.474506701e-01 -8.293618808e-01 -9.788478635e-01 3.94 -5.300920663e-01 -8.084003020e-01 -9.564554908e-01 3.96 -5.098364816e-01 -7.877357502e-01 -9.343815509e-01 3.98 -4.849666219e-01 -7.673646325e-01 -9.126283268e-01 4.00 -4.567876854e-01 -7.472818604e-01 -8.911964593e-01 4.02 -4.386499753e-01 -7.274804047e-01 -8.700843548e-01 4.04 -4.486840670e-01 -7.079503871e-01 -8.492869187e-01 4.06 -4.696838429e-01 -6.886769746e-01 -8.287925109e-01 4.08 -4.765744868e-01 -6.696343021e-01 -8.085739724e-01 4.10 -4.696970492e-01 -6.507588899e-01 -7.885489265e-01 4.12 -4.628635045e-01 -6.313930583e-01 -7.677465607e-01 4.14 -4.562771878e-01 -6.132299693e-01 -7.487909075e-01 4.16 -4.499304103e-01 -5.951118587e-01 -7.302629285e-01 4.18 -4.438161278e-01 -5.765919704e-01 -7.121148690e-01 4.20 -4.379274543e-01 -5.569944620e-01 -6.943319961e-01 4.22 -4.322576544e-01 -5.352788874e-01 -6.769077878e-01 4.24 -4.268001416e-01 -5.096967050e-01 -6.598383355e-01 4.26 -4.215522985e-01 -4.765270014e-01 -6.431208365e-01 4.28 -4.165793858e-01 -4.201018554e-01 -6.267530378e-01 4.30 -4.121003703e-01 -3.088395505e-01 -6.107329960e-01 4.32 -4.084720218e-01 -2.849695877e-01 -5.950589647e-01 4.34 -4.060692393e-01 -2.715361024e-01 -5.797293416e-01 4.36 -4.050046863e-01 -2.600439612e-01 -5.647426447e-01 4.38 -4.046765196e-01 -2.489877413e-01 -5.500975045e-01 4.40 -4.032717070e-01 -2.383415321e-01 -5.357926647e-01 4.42 -3.975627190e-01 -2.280832451e-01 -5.218269874e-01 4.44 -3.837450892e-01 -2.181936814e-01 -5.081994597e-01 4.46 -3.615651792e-01 -2.086558802e-01 -4.949092014e-01 4.48 -3.510399554e-01 -1.994546528e-01 -4.819554714e-01 4.50 -3.500242016e-01 -1.905762398e-01 -4.693376723e-01 4.52 -3.490450018e-01 -1.820080550e-01 -4.570553528e-01 4.54 -3.481015658e-01 -1.737384892e-01 -4.451082069e-01 4.56 -3.471931105e-01 -1.657567585e-01 -4.334960698e-01 4.58 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-2.185654688e-01 4.94 -2.679106736e-01 -4.837675443e-02 -1.760590069e-01 4.96 -1.982086829e-01 -3.478770705e-02 -1.191892312e-01 4.98 -9.277101903e-02 -1.600274653e-02 -5.069394341e-02 5.00 -5.461712497e-23 -9.097974186e-23 -9.539807330e-23 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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