# 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 = FeSSiS3 # 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 8.086974674e+02 nan nan 0.92 7.610932495e+02 nan nan 0.94 7.209918439e+02 nan nan 0.96 6.854805381e+02 nan nan 0.98 6.526634598e+02 4.581194816e+02 nan 1.00 6.213686542e+02 4.318145014e+02 nan 1.02 5.909319056e+02 4.085808834e+02 8.164468144e+02 1.04 5.610393183e+02 3.896105856e+02 7.743965863e+02 1.06 5.316182009e+02 3.733386679e+02 7.373971456e+02 1.08 5.027762827e+02 3.586442271e+02 7.036768198e+02 1.10 4.748366912e+02 3.447798992e+02 6.720359441e+02 1.12 4.503182774e+02 3.312726499e+02 6.416957066e+02 1.14 4.221732565e+02 3.178474204e+02 6.121819255e+02 1.16 3.923145165e+02 3.043688303e+02 5.832363456e+02 1.18 3.638493447e+02 2.907972113e+02 5.547497230e+02 1.20 3.368552503e+02 2.771558482e+02 5.267119278e+02 1.22 3.113699776e+02 2.635070192e+02 4.991753965e+02 1.24 2.874105265e+02 2.499349695e+02 4.722290960e+02 1.26 2.649752655e+02 2.365344161e+02 4.459808695e+02 1.28 2.440463259e+02 2.234037737e+02 4.205469290e+02 1.30 2.245934151e+02 2.106431753e+02 3.960485937e+02 1.32 2.065798904e+02 1.983597492e+02 3.726199514e+02 1.34 1.899756407e+02 1.866925447e+02 3.504450299e+02 1.36 1.748124012e+02 1.759521869e+02 3.299670876e+02 1.38 1.617208655e+02 1.680468511e+02 3.140274078e+02 1.40 1.477707176e+02 1.553840832e+02 2.912178799e+02 1.42 1.349085721e+02 1.433682740e+02 2.696270796e+02 1.44 1.230933617e+02 1.320923842e+02 2.493777379e+02 1.46 1.122498895e+02 1.215456562e+02 2.304382031e+02 1.48 1.023034652e+02 1.117049424e+02 2.127593372e+02 1.50 9.318317226e+01 1.025429588e+02 1.962868107e+02 1.52 8.482243386e+01 9.402978881e+01 1.809632793e+02 1.54 7.715915399e+01 8.613360029e+01 1.667293887e+02 1.56 7.013565403e+01 7.882126701e+01 1.535246417e+02 1.58 6.369847079e+01 7.205895914e+01 1.412882249e+02 1.60 5.779822431e+01 6.581268555e+01 1.299597673e+02 1.62 5.238947474e+01 6.004876958e+01 1.194800046e+02 1.64 4.743054687e+01 5.473425003e+01 1.097913352e+02 1.66 4.288333079e+01 4.983720569e+01 1.008382640e+02 1.68 3.871306659e+01 4.532700757e+01 9.256774317e+01 1.70 3.488812022e+01 4.117450500e+01 8.492941454e+01 1.72 3.137975627e+01 3.735215317e+01 7.787576853e+01 1.74 2.816190792e+01 3.383409090e+01 7.136223008e+01 1.76 2.521086300e+01 3.059617599e+01 6.534718344e+01 1.78 2.250491921e+01 2.761598582e+01 5.979194705e+01 1.80 2.002419318e+01 2.487279062e+01 5.466070911e+01 1.82 1.775046900e+01 2.234750442e+01 4.992043158e+01 1.84 1.566705911e+01 2.002261991e+01 4.554073171e+01 1.86 1.375867658e+01 1.788213138e+01 4.149374700e+01 1.88 1.201131760e+01 1.591144892e+01 3.775398857e+01 1.90 1.041214650e+01 1.409728932e+01 3.429816079e+01 1.92 8.949378350e+00 1.242753461e+01 3.110493356e+01 1.94 7.612184179e+00 1.089112834e+01 2.815477221e+01 1.96 6.390609704e+00 9.477960607e+00 2.542975169e+01 1.98 5.275501424e+00 8.178722061e+00 2.291332493e+01 2.00 4.258439276e+00 6.984821657e+00 2.059018785e+01 2.02 3.331675305e+00 5.888328554e+00 1.844618133e+01 2.04 2.488077695e+00 4.881918942e+00 1.646820126e+01 2.06 1.721079722e+00 3.958827537e+00 1.464411641e+01 2.08 1.024633155e+00 3.112803178e+00 1.296269293e+01 2.10 3.931656702e-01 2.338068076e+00 1.141352500e+01 2.12 -1.784580422e-01 1.629280571e+00 9.986971358e+00 2.14 -6.949718537e-01 9.815009276e-01 8.674096753e+00 2.16 -1.160740734e+00 3.901599243e-01 7.466618185e+00 2.18 -1.579790527e+00 -1.489699036e-01 6.356855512e+00 2.20 -1.955835206e+00 -6.398007509e-01 5.337685898e+00 2.22 -2.292301849e+00 -1.085953857e+00 4.402501892e+00 2.24 -2.592353505e+00 -1.490781829e+00 3.545172869e+00 2.26 -2.858910172e+00 -1.857389223e+00 2.760009402e+00 2.28 -3.094668020e+00 -2.188651453e+00 2.041730478e+00 2.30 -3.302117027e+00 -2.487232181e+00 1.385433254e+00 2.32 -3.483557174e+00 -2.755599372e+00 7.865651211e-01 2.34 -3.641113293e+00 -2.996040041e+00 2.408979602e-01 2.36 -3.776748720e+00 -3.210673861e+00 -2.554956406e-01 2.38 -3.892277827e+00 -3.401465713e+00 -7.062643676e-01 2.40 -3.989377543e+00 -3.570237232e+00 -1.114798447e+00 2.42 -4.069597945e+00 -3.718677485e+00 -1.484248410e+00 2.44 -4.134371994e+00 -3.848352806e+00 -1.817542420e+00 2.46 -4.185024498e+00 -3.960715871e+00 -2.117402283e+00 2.48 -4.222780353e+00 -4.057114087e+00 -2.386358272e+00 2.50 -4.248772137e+00 -4.138797331e+00 -2.626762834e+00 2.52 -4.264047095e+00 -4.206925093e+00 -2.840803255e+00 2.54 -4.269573579e+00 -4.262573093e+00 -3.030513408e+00 2.56 -4.266246981e+00 -4.306739373e+00 -3.197784605e+00 2.58 -4.254895201e+00 -4.340349948e+00 -3.344375654e+00 2.60 -4.236283688e+00 -4.364264023e+00 -3.471922171e+00 2.62 -4.211120094e+00 -4.379278812e+00 -3.581945205e+00 2.64 -4.180058560e+00 -4.386134009e+00 -3.675859224e+00 2.66 -4.143703681e+00 -4.385515917e+00 -3.754979525e+00 2.68 -4.102614163e+00 -4.378061268e+00 -3.820529092e+00 2.70 -4.057306194e+00 -4.364360764e+00 -3.873644959e+00 2.72 -4.008256569e+00 -4.344962356e+00 -3.915384114e+00 2.74 -3.955905571e+00 -4.320374274e+00 -3.946728963e+00 2.76 -3.900659632e+00 -4.291067844e+00 -3.968592417e+00 2.78 -3.842893802e+00 -4.257480090e+00 -3.981822601e+00 2.80 -3.782954022e+00 -4.220016147e+00 -3.987207227e+00 2.82 -3.721159237e+00 -4.179051502e+00 -3.985477664e+00 2.84 -3.657803337e+00 -4.134934065e+00 -3.977312708e+00 2.86 -3.593156973e+00 -4.087986094e+00 -3.963342098e+00 2.88 -3.527469218e+00 -4.038505982e+00 -3.944149775e+00 2.90 -3.460969119e+00 -3.986769904e+00 -3.920276924e+00 2.92 -3.393867130e+00 -3.933033360e+00 -3.892224799e+00 2.94 -3.326356433e+00 -3.877532590e+00 -3.860457358e+00 2.96 -3.258614176e+00 -3.820485904e+00 -3.825403717e+00 2.98 -3.190802603e+00 -3.762094899e+00 -3.787460443e+00 3.00 -3.123070116e+00 -3.702545602e+00 -3.746993685e+00 3.02 -3.055552250e+00 -3.642009518e+00 -3.704341177e+00 3.04 -2.988372578e+00 -3.580644614e+00 -3.659814099e+00 3.06 -2.921643556e+00 -3.518596221e+00 -3.613698823e+00 3.08 -2.855467296e+00 -3.455997878e+00 -3.566258546e+00 3.10 -2.789936294e+00 -3.392972103e+00 -3.517734819e+00 3.12 -2.725134093e+00 -3.329631124e+00 -3.468348984e+00 3.14 -2.661135910e+00 -3.266077535e+00 -3.418303514e+00 3.16 -2.598009206e+00 -3.202404916e+00 -3.367783279e+00 3.18 -2.535814223e+00 -3.138698397e+00 -3.316956730e+00 3.20 -2.474604481e+00 -3.075035183e+00 -3.265977012e+00 3.22 -2.414427230e+00 -3.011485028e+00 -3.214983012e+00 3.24 -2.355323884e+00 -2.948110672e+00 -3.164100340e+00 3.26 -2.297330413e+00 -2.884968240e+00 -3.113442260e+00 3.28 -2.240477711e+00 -2.822107595e+00 -3.063110555e+00 3.30 -2.184791937e+00 -2.759572660e+00 -3.013196351e+00 3.32 -2.130294835e+00 -2.697401697e+00 -2.963780884e+00 3.34 -2.077004030e+00 -2.635627551e+00 -2.914936225e+00 3.36 -2.024933300e+00 -2.574277845e+00 -2.866725964e+00 3.38 -1.974092838e+00 -2.513375148e+00 -2.819205846e+00 3.40 -1.924489492e+00 -2.452937082e+00 -2.772424379e+00 3.42 -1.876126990e+00 -2.392976389e+00 -2.726423392e+00 3.44 -1.829006154e+00 -2.333500939e+00 -2.681238569e+00 3.46 -1.783125096e+00 -2.274513669e+00 -2.636899946e+00 3.48 -1.738479413e+00 -2.216012454e+00 -2.593432379e+00 3.50 -1.695062358e+00 -2.157989874e+00 -2.550855973e+00 3.52 -1.652865017e+00 -2.100432877e+00 -2.509186500e+00 3.54 -1.611876465e+00 -2.043322289e+00 -2.468435769e+00 3.56 -1.572083922e+00 -1.986632144e+00 -2.428611991e+00 3.58 -1.533472903e+00 -1.930328758e+00 -2.389720106e+00 3.60 -1.496027354e+00 -1.874369484e+00 -2.351762092e+00 3.62 -1.459729794e+00 -1.818701004e+00 -2.314737252e+00 3.64 -1.424561443e+00 -1.763256989e+00 -2.278642485e+00 3.66 -1.390502350e+00 -1.707954836e+00 -2.243472524e+00 3.68 -1.357531516e+00 -1.652691054e+00 -2.209220175e+00 3.70 -1.325627010e+00 -1.597334569e+00 -2.175876524e+00 3.72 -1.294766084e+00 -1.541716770e+00 -2.143431133e+00 3.74 -1.264925285e+00 -1.485616158e+00 -2.111872221e+00 3.76 -1.236080558e+00 -1.428733680e+00 -2.081186833e+00 3.78 -1.208207352e+00 -1.370650931e+00 -2.051360988e+00 3.80 -1.181280714e+00 -1.310754373e+00 -2.022379824e+00 3.82 -1.155275384e+00 -1.248085070e+00 -1.994227724e+00 3.84 -1.130165888e+00 -1.181001220e+00 -1.966888437e+00 3.86 -1.105926615e+00 -1.106264102e+00 -1.940345182e+00 3.88 -1.082531769e+00 -1.015604962e+00 -1.914580749e+00 3.90 -1.059927414e+00 -8.638785127e-01 -1.889577586e+00 3.92 -1.037923316e+00 -6.528485550e-01 -1.865317882e+00 3.94 -1.016176127e+00 -6.012691043e-01 -1.841783642e+00 3.96 -9.942270259e-01 -5.586408638e-01 -1.818956750e+00 3.98 -9.715308588e-01 -5.208561203e-01 -1.796819030e+00 4.00 -9.474887236e-01 -4.864147407e-01 -1.775352302e+00 4.02 -9.215512447e-01 -4.545507968e-01 -1.754538430e+00 4.04 -8.936146550e-01 -4.248021257e-01 -1.734359362e+00 4.06 -8.652784900e-01 -3.968594906e-01 -1.714797173e+00 4.08 -8.426501590e-01 -3.705007481e-01 -1.695834099e+00 4.10 -8.289751283e-01 -3.455578041e-01 -1.677452562e+00 4.12 -8.158704084e-01 -3.218983146e-01 -1.659635203e+00 4.14 -8.031762521e-01 -2.994147796e-01 -1.642364902e+00 4.16 -7.908772011e-01 -2.780176631e-01 -1.625624799e+00 4.18 -7.789583610e-01 -2.576308472e-01 -1.609398313e+00 4.20 -7.674053856e-01 -2.381885151e-01 -1.593669153e+00 4.22 -7.562044605e-01 -2.196329436e-01 -1.578421335e+00 4.24 -7.453422864e-01 -2.019128983e-01 -1.563639190e+00 4.26 -7.347785193e-01 -1.849824390e-01 -1.549307372e+00 4.28 -7.240010576e-01 -1.688000125e-01 -1.535410868e+00 4.30 -7.114717407e-01 -1.533277507e-01 -1.521935000e+00 4.32 -6.946187425e-01 -1.385309197e-01 -1.508865431e+00 4.34 -6.698960574e-01 -1.243774803e-01 -1.496188165e+00 4.36 -6.328240518e-01 -1.108377338e-01 -1.483889552e+00 4.38 -5.780308821e-01 -9.788403203e-02 -1.471956287e+00 4.40 -4.994089772e-01 -8.549053841e-02 -1.460375406e+00 4.42 -3.908918956e-01 -7.363302864e-02 -1.449134291e+00 4.44 -2.515019014e-01 -6.228872304e-02 -1.438220664e+00 4.46 -1.495802089e-01 -5.143614423e-02 -1.427622583e+00 4.48 -1.611648792e-01 -4.105499556e-02 -1.417328441e+00 4.50 -1.554949407e-01 -3.112605633e-02 -1.407326965e+00 4.52 -1.500171150e-01 -2.163109097e-02 -1.397607203e+00 4.54 -1.447253424e-01 -1.255276976e-02 -1.388158531e+00 4.56 -1.396137259e-01 -3.874599254e-03 -1.378970636e+00 4.58 -1.346765284e-01 4.419139165e-03 -1.370033522e+00 4.60 -1.299081707e-01 1.234344380e-02 -1.361337494e+00 4.62 -1.253032284e-01 1.991264129e-02 -1.352873161e+00 4.64 -1.208564293e-01 2.714043020e-02 -1.344631426e+00 4.66 -1.165626507e-01 3.403992025e-02 -1.336603479e+00 4.68 -1.124169164e-01 4.062366779e-02 -1.328780794e+00 4.70 -1.084143940e-01 4.690370800e-02 -1.321155121e+00 4.72 -1.045503917e-01 5.289158420e-02 -1.313718479e+00 4.74 -1.008203555e-01 5.859837468e-02 -1.306463152e+00 4.76 -9.721723993e-02 6.403108683e-02 -1.299372284e+00 4.78 -9.368461345e-02 6.912181785e-02 -1.292241552e+00 4.80 -9.005912460e-02 7.361137030e-02 -1.284400070e+00 4.82 -8.608156660e-02 7.701448123e-02 -1.274584423e+00 4.84 -8.141977958e-02 7.862277894e-02 -1.260677116e+00 4.86 -7.569557958e-02 7.755530404e-02 -1.239094618e+00 4.88 -6.852079359e-02 7.288818586e-02 -1.203642206e+00 4.90 -5.955080661e-02 6.389984462e-02 -1.143785181e+00 4.92 -4.857132637e-02 5.046462522e-02 -1.042729884e+00 4.94 -3.565096262e-02 3.360547940e-02 -8.768889768e-01 4.96 -2.143559894e-02 1.614343943e-02 -6.214919097e-01 4.98 -7.802345452e-03 3.123303053e-03 -2.775393927e-01 5.00 -2.469895040e-24 -1.082501873e-22 -9.896952042e-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 0.000000000e+00 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