# 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 = AlS3SiS # 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 3.998432608e+02 nan nan 0.92 3.716213977e+02 nan nan 0.94 3.457248608e+02 nan nan 0.96 3.218557495e+02 nan nan 0.98 2.997712260e+02 3.042603203e+02 nan 1.00 2.792728528e+02 2.834776609e+02 nan 1.02 2.602254740e+02 2.641997623e+02 4.432303034e+02 1.04 2.427220248e+02 2.469404902e+02 4.126431417e+02 1.06 2.266065415e+02 2.314937051e+02 3.852081732e+02 1.08 2.116926518e+02 2.175292789e+02 3.604272719e+02 1.10 1.978309239e+02 2.047832062e+02 3.378884308e+02 1.12 1.849013546e+02 1.930457713e+02 3.172524875e+02 1.14 1.728071486e+02 1.821512845e+02 2.982411213e+02 1.16 1.614697101e+02 1.719695507e+02 2.806265886e+02 1.18 1.508246380e+02 1.623988218e+02 2.642230051e+02 1.20 1.408185408e+02 1.533599920e+02 2.488789636e+02 1.22 1.314065187e+02 1.447918368e+02 2.344713037e+02 1.24 1.225501910e+02 1.366471353e+02 2.208998907e+02 1.26 1.142161599e+02 1.288895215e+02 2.080832476e+02 1.28 1.063748276e+02 1.214909471e+02 1.959549227e+02 1.30 9.899949283e+01 1.144296506e+02 1.844604870e+02 1.32 9.206567112e+01 1.076885427e+02 1.735550593e+02 1.34 8.555058899e+01 1.012539355e+02 1.632012830e+02 1.36 7.943281485e+01 9.511455249e+01 1.533676814e+02 1.38 7.369199496e+01 8.926076659e+01 1.440273292e+02 1.40 6.830866941e+01 8.368402288e+01 1.351567890e+02 1.42 6.326414823e+01 7.837640996e+01 1.267352680e+02 1.44 5.854043188e+01 7.333034914e+01 1.187439558e+02 1.46 5.412016356e+01 6.853837736e+01 1.111655107e+02 1.48 4.998660394e+01 6.399300294e+01 1.039836685e+02 1.50 4.612362064e+01 5.968661755e+01 9.718294833e+01 1.52 4.251568706e+01 5.561145106e+01 9.074843905e+01 1.54 3.914788629e+01 5.175955797e+01 8.466564684e+01 1.56 3.600591705e+01 4.812282690e+01 7.892039316e+01 1.58 3.307609953e+01 4.469300600e+01 7.349875047e+01 1.60 3.034537978e+01 4.146173882e+01 6.838700718e+01 1.62 2.780133148e+01 3.842060635e+01 6.357165425e+01 1.64 2.543215487e+01 3.556117191e+01 5.903938734e+01 1.66 2.322667247e+01 3.287502648e+01 5.477711991e+01 1.68 2.117432148e+01 3.035383262e+01 5.077200328e+01 1.70 1.926514331e+01 2.798936567e+01 4.701145073e+01 1.72 1.748977022e+01 2.577355138e+01 4.348316328e+01 1.74 1.583940952e+01 2.369849953e+01 4.017515548e+01 1.76 1.430582561e+01 2.175653305e+01 3.707577985e+01 1.78 1.288132023e+01 1.994021280e+01 3.417374912e+01 1.80 1.155871134e+01 1.824235788e+01 3.145815569e+01 1.82 1.033131049e+01 1.665606175e+01 2.891848788e+01 1.84 9.192891643e+00 1.517470442e+01 2.654464282e+01 1.86 8.137652318e+00 1.379196095e+01 2.432693596e+01 1.88 7.160148579e+00 1.250180655e+01 2.225610733e+01 1.90 6.255258098e+00 1.129851879e+01 2.032332455e+01 1.92 5.418164588e+00 1.017667704e+01 1.852018296e+01 1.94 4.644343099e+00 9.131159736e+00 1.683870308e+01 1.96 3.929545652e+00 8.157139357e+00 1.527132557e+01 1.98 3.269787284e+00 7.250072677e+00 1.381090415e+01 2.00 2.661332442e+00 6.405686859e+00 1.245069651e+01 2.02 2.100681835e+00 5.619969661e+00 1.118435382e+01 2.04 1.584559671e+00 4.889159461e+00 1.000590773e+01 2.06 1.109901353e+00 4.209730486e+00 8.909749941e+00 2.08 6.738416215e-01 3.578378444e+00 7.890612073e+00 2.10 2.737031475e-01 2.991999679e+00 6.943535468e+00 2.12 -9.301440117e-02 2.447680398e+00 6.063856001e+00 2.14 -4.286448365e-01 1.942688584e+00 5.247192679e+00 2.16 -7.353654563e-01 1.474465698e+00 4.489435768e+00 2.18 -1.015206589e+00 1.040618317e+00 3.786734663e+00 2.20 -1.270060676e+00 6.389097261e-01 3.135485569e+00 2.22 -1.501690913e+00 2.672515983e-01 2.532319164e+00 2.24 -1.711739435e+00 -7.630419784e-02 1.974088383e+00 2.26 -1.901735117e+00 -3.935737135e-01 1.457856209e+00 2.28 -2.073101909e+00 -6.862513914e-01 9.808798553e-01 2.30 -2.227167809e+00 -9.559230278e-01 5.405911488e-01 2.32 -2.365171751e+00 -1.204073992e+00 1.345839661e-01 2.34 -2.488269592e+00 -1.432095751e+00 -2.393958298e-01 2.36 -2.597527084e+00 -1.641291950e+00 -5.834598387e-01 2.38 -2.693902873e+00 -1.832884099e+00 -8.995859944e-01 2.40 -2.778290388e+00 -2.008016854e+00 -1.189626872e+00 2.42 -2.851529346e+00 -2.167762964e+00 -1.455317500e+00 2.44 -2.914408808e+00 -2.313127880e+00 -1.698282691e+00 2.46 -2.967670060e+00 -2.445054051e+00 -1.920043906e+00 2.48 -3.012009339e+00 -2.564424954e+00 -2.122025723e+00 2.50 -3.048080405e+00 -2.672065320e+00 -2.305561886e+00 2.52 -3.076496968e+00 -2.768735161e+00 -2.471900992e+00 2.54 -3.097834980e+00 -2.855145692e+00 -2.622211835e+00 2.56 -3.112634801e+00 -2.931965958e+00 -2.757588406e+00 2.58 -3.121403246e+00 -2.999825320e+00 -2.879054600e+00 2.60 -3.124615512e+00 -3.059315791e+00 -2.987568625e+00 2.62 -3.122717002e+00 -3.110994227e+00 -3.084027141e+00 2.64 -3.116125048e+00 -3.155384395e+00 -3.169269145e+00 2.66 -3.105230534e+00 -3.192978909e+00 -3.244079615e+00 2.68 -3.090399431e+00 -3.224241050e+00 -3.309192923e+00 2.70 -3.071974244e+00 -3.249606482e+00 -3.365296046e+00 2.72 -3.050275385e+00 -3.269484866e+00 -3.413031569e+00 2.74 -3.025602458e+00 -3.284261370e+00 -3.453000502e+00 2.76 -2.998235478e+00 -3.294298100e+00 -3.485764929e+00 2.78 -2.968436026e+00 -3.299935438e+00 -3.511850476e+00 2.80 -2.936448331e+00 -3.301493306e+00 -3.531748640e+00 2.82 -2.902500293e+00 -3.299272353e+00 -3.545918962e+00 2.84 -2.866804454e+00 -3.293555074e+00 -3.554791065e+00 2.86 -2.829558908e+00 -3.284606862e+00 -3.558766567e+00 2.88 -2.790947425e+00 -3.272675036e+00 -3.558217921e+00 2.90 -2.751136061e+00 -3.257978561e+00 -3.553473277e+00 2.92 -2.710277629e+00 -3.240718820e+00 -3.544832886e+00 2.94 -2.668514768e+00 -3.221086684e+00 -3.532579939e+00 2.96 -2.625980522e+00 -3.199263019e+00 -3.516981530e+00 2.98 -2.582798875e+00 -3.175419144e+00 -3.498289534e+00 3.00 -2.539085266e+00 -3.149717271e+00 -3.476741431e+00 3.02 -2.494947074e+00 -3.122310923e+00 -3.452561090e+00 3.04 -2.450484075e+00 -3.093345340e+00 -3.425959507e+00 3.06 -2.405788882e+00 -3.062957862e+00 -3.397135507e+00 3.08 -2.360947351e+00 -3.031278298e+00 -3.366276398e+00 3.10 -2.316038979e+00 -2.998429278e+00 -3.333558604e+00 3.12 -2.271137269e+00 -2.964526592e+00 -3.299148245e+00 3.14 -2.226310084e+00 -2.929679513e+00 -3.263201704e+00 3.16 -2.181619977e+00 -2.893991103e+00 -3.225866147e+00 3.18 -2.137124505e+00 -2.857558513e+00 -3.187280024e+00 3.20 -2.092876528e+00 -2.820473261e+00 -3.147573540e+00 3.22 -2.048924491e+00 -2.782821506e+00 -3.106869101e+00 3.24 -2.005312688e+00 -2.744684305e+00 -3.065281733e+00 3.26 -1.962081517e+00 -2.706137858e+00 -3.022919479e+00 3.28 -1.919267714e+00 -2.667253747e+00 -2.979883781e+00 3.30 -1.876904584e+00 -2.628099162e+00 -2.936269830e+00 3.32 -1.835022212e+00 -2.588737113e+00 -2.892166904e+00 3.34 -1.793647662e+00 -2.549226640e+00 -2.847658690e+00 3.36 -1.752805173e+00 -2.509623009e+00 -2.802823583e+00 3.38 -1.712516334e+00 -2.469977900e+00 -2.757735440e+00 3.40 -1.672800257e+00 -2.430339587e+00 -2.712466110e+00 3.42 -1.633673735e+00 -2.390753106e+00 -2.667086627e+00 3.44 -1.595151400e+00 -2.351260428e+00 -2.621666652e+00 3.46 -1.557245859e+00 -2.311900606e+00 -2.576272513e+00 3.48 -1.519967833e+00 -2.272709930e+00 -2.530962641e+00 3.50 -1.483326287e+00 -2.233722068e+00 -2.485778812e+00 3.52 -1.447328545e+00 -2.194968202e+00 -2.440731289e+00 3.54 -1.411980409e+00 -2.156477160e+00 -2.395781137e+00 3.56 -1.377286263e+00 -2.118275537e+00 -2.351004650e+00 3.58 -1.343249176e+00 -2.080387816e+00 -2.306486000e+00 3.60 -1.309870996e+00 -2.042836478e+00 -2.262258508e+00 3.62 -1.277152443e+00 -2.005642113e+00 -2.218352935e+00 3.64 -1.245093188e+00 -1.968823521e+00 -2.174797618e+00 3.66 -1.213691939e+00 -1.932397809e+00 -2.131618606e+00 3.68 -1.182946512e+00 -1.896380486e+00 -2.088839789e+00 3.70 -1.152853903e+00 -1.860785549e+00 -2.046483013e+00 3.72 -1.123410354e+00 -1.825625572e+00 -2.004568199e+00 3.74 -1.094611418e+00 -1.790911783e+00 -1.963113450e+00 3.76 -1.066452013e+00 -1.756654143e+00 -1.922135151e+00 3.78 -1.038926482e+00 -1.722861419e+00 -1.881648073e+00 3.80 -1.012028643e+00 -1.689541251e+00 -1.841665456e+00 3.82 -9.857518373e-01 -1.656700221e+00 -1.802199107e+00 3.84 -9.600889756e-01 -1.624343917e+00 -1.763259475e+00 3.86 -9.350325812e-01 -1.592476990e+00 -1.724855735e+00 3.88 -9.105753826e-01 -1.561103213e+00 -1.686995861e+00 3.90 -8.868274761e-01 -1.530225535e+00 -1.649686698e+00 3.92 -8.645020817e-01 -1.499846132e+00 -1.612934029e+00 3.94 -8.450189982e-01 -1.469966457e+00 -1.576742641e+00 3.96 -8.300309465e-01 -1.440587287e+00 -1.541116382e+00 3.98 -8.201586406e-01 -1.411708765e+00 -1.506058222e+00 4.00 -8.125968886e-01 -1.383330444e+00 -1.471570309e+00 4.02 -7.982251333e-01 -1.355451327e+00 -1.437654016e+00 4.04 -7.622216121e-01 -1.328069905e+00 -1.404309996e+00 4.06 -6.999692971e-01 -1.301184191e+00 -1.371538225e+00 4.08 -6.491695068e-01 -1.274791755e+00 -1.339338047e+00 4.10 -6.314532574e-01 -1.248889760e+00 -1.307708221e+00 4.12 -6.146853831e-01 -1.223477215e+00 -1.276646952e+00 4.14 -5.983344676e-01 -1.198655155e+00 -1.246151937e+00 4.16 -5.823920069e-01 -1.174866786e+00 -1.216220397e+00 4.18 -5.668495670e-01 -1.152949949e+00 -1.186849112e+00 4.20 -5.516987907e-01 -1.134078235e+00 -1.158034455e+00 4.22 -5.369314033e-01 -1.119593084e+00 -1.129772418e+00 4.24 -5.225392179e-01 -1.110666761e+00 -1.102058647e+00 4.26 -5.085361196e-01 -1.107768245e+00 -1.074888465e+00 4.28 -4.953191025e-01 -1.109954714e+00 -1.048256900e+00 4.30 -4.841349628e-01 -1.113954560e+00 -1.022158710e+00 4.32 -4.770331171e-01 -1.112637686e+00 -9.965884036e-01 4.34 -4.764674245e-01 -1.096207119e+00 -9.715402661e-01 4.36 -4.843204579e-01 -1.076872883e+00 -9.470083773e-01 4.38 -5.000492870e-01 -1.057915769e+00 -9.229866327e-01 4.40 -5.178591579e-01 -1.039330504e+00 -8.994687614e-01 4.42 -5.235669872e-01 -1.021111750e+00 -8.764483442e-01 4.44 -4.941790259e-01 -1.003254120e+00 -8.539188299e-01 4.46 -4.123799110e-01 -9.857521817e-01 -8.318735513e-01 4.48 -3.622376689e-01 -9.686004706e-01 -8.103057396e-01 4.50 -3.562240392e-01 -9.517934960e-01 -7.892085385e-01 4.52 -3.503036326e-01 -9.353257493e-01 -7.685750177e-01 4.54 -3.444756027e-01 -9.191917118e-01 -7.483981844e-01 4.56 -3.387390715e-01 -9.033858613e-01 -7.286709961e-01 4.58 -3.330931322e-01 -8.879026781e-01 -7.093863702e-01 4.60 -3.275368523e-01 -8.727366519e-01 -6.905371956e-01 4.62 -3.220692762e-01 -8.578822862e-01 -6.721163411e-01 4.64 -3.166894278e-01 -8.433341046e-01 -6.541166655e-01 4.66 -3.113963130e-01 -8.290866548e-01 -6.365310251e-01 4.68 -3.061889217e-01 -8.151345134e-01 -6.193522825e-01 4.70 -3.010662303e-01 -8.014722900e-01 -6.025733134e-01 4.72 -2.960272032e-01 -7.880946312e-01 -5.861870136e-01 4.74 -2.910707949e-01 -7.749962237e-01 -5.701863058e-01 4.76 -2.861900015e-01 -7.621719307e-01 -5.545760277e-01 4.78 -2.812633147e-01 -7.496211190e-01 -5.395963454e-01 4.80 -2.759097402e-01 -7.373570925e-01 -5.260456851e-01 4.82 -2.694889329e-01 -7.253725991e-01 -5.152673959e-01 4.84 -2.611183343e-01 -7.134538074e-01 -5.088789585e-01 4.86 -2.496774376e-01 -7.006843130e-01 -5.080669402e-01 4.88 -2.337976609e-01 -6.844659218e-01 -5.121922013e-01 4.90 -2.118538615e-01 -6.589660714e-01 -5.165316733e-01 4.92 -1.820230812e-01 -6.132059189e-01 -5.093189674e-01 4.94 -1.426021344e-01 -5.298268646e-01 -4.691758051e-01 4.96 -9.311056565e-02 -3.878069077e-01 -3.665638444e-01 4.98 -3.779950491e-02 -1.797380292e-01 -1.812488239e-01 5.00 -4.782227236e-23 -1.299366152e-22 -1.123705110e-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 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