# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Morse # implementation = 2013--Hale-L-M--Pd-Ag-H-Morse--LAMMPS--ipr1 # composition = AgH3 # 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 8.398441064e+01 nan nan 0.96 7.636262902e+01 nan nan 0.98 6.947902688e+01 nan nan 1.00 6.322765795e+01 nan nan 1.02 5.757952390e+01 nan nan 1.04 5.250477024e+01 7.847433267e+01 nan 1.06 4.794009773e+01 7.188160371e+01 8.217407766e+01 1.08 4.382477116e+01 6.593257473e+01 7.541146650e+01 1.10 4.011369166e+01 6.053870487e+01 6.930845160e+01 1.12 3.676327384e+01 5.556379420e+01 6.375434118e+01 1.14 3.374932420e+01 5.101315741e+01 5.867434304e+01 1.16 3.104768066e+01 4.695238785e+01 5.406802217e+01 1.18 2.860558291e+01 4.328533090e+01 4.989078729e+01 1.20 2.637025151e+01 3.991052216e+01 4.607707890e+01 1.22 2.436276594e+01 3.679191759e+01 4.259635046e+01 1.24 2.258189277e+01 3.397941475e+01 3.942962264e+01 1.26 2.098173451e+01 3.146676899e+01 3.654682572e+01 1.28 1.951238744e+01 2.917126787e+01 3.388357454e+01 1.30 1.810342134e+01 2.703323668e+01 3.143526071e+01 1.32 1.671272926e+01 2.506658807e+01 2.925004856e+01 1.34 1.530952350e+01 2.329002427e+01 2.729335214e+01 1.36 1.390903714e+01 2.171000425e+01 2.548834508e+01 1.38 1.254847746e+01 2.031676980e+01 2.379043681e+01 1.40 1.125744277e+01 1.904603659e+01 2.222521588e+01 1.42 1.005102797e+01 1.777678140e+01 2.082965692e+01 1.44 8.920720858e+00 1.648045637e+01 1.959098263e+01 1.46 7.861623239e+00 1.516620249e+01 1.834832342e+01 1.48 6.867299429e+00 1.387945097e+01 1.705279284e+01 1.50 5.945108525e+00 1.263297739e+01 1.574345994e+01 1.52 5.095363993e+00 1.142936587e+01 1.445922506e+01 1.54 4.316167812e+00 1.027989203e+01 1.321722172e+01 1.56 3.612537108e+00 9.200438537e+00 1.202929040e+01 1.58 2.979948880e+00 8.206008632e+00 1.091292853e+01 1.60 2.409433011e+00 7.286234426e+00 9.864339271e+00 1.62 1.889900393e+00 6.430639734e+00 8.872533107e+00 1.64 1.415698534e+00 5.631414172e+00 7.927018980e+00 1.66 9.855373877e-01 4.885035065e+00 7.028185721e+00 1.68 5.958302073e-01 4.198090977e+00 6.189499363e+00 1.70 2.440352504e-01 3.565930673e+00 5.409942756e+00 1.72 -7.173750336e-02 2.981516177e+00 4.682026174e+00 1.74 -3.498627987e-01 2.443726502e+00 4.006424156e+00 1.76 -5.838440695e-01 1.952369361e+00 3.384847601e+00 1.78 -7.845619037e-01 1.506457869e+00 2.830462420e+00 1.80 -9.638685832e-01 1.101186471e+00 2.339688115e+00 1.82 -1.130361366e+00 7.349276505e-01 1.894212659e+00 1.84 -1.288762825e+00 4.091062301e-01 1.481190344e+00 1.86 -1.433307623e+00 1.188614298e-01 1.091880145e+00 1.88 -1.560017274e+00 -1.367669951e-01 7.241936642e-01 1.90 -1.672199565e+00 -3.676371236e-01 3.883159991e-01 1.92 -1.771259147e+00 -5.829920752e-01 8.311438268e-02 1.94 -1.858034865e+00 -7.840094275e-01 -1.964728971e-01 1.96 -1.933422322e+00 -9.719275424e-01 -4.506979057e-01 1.98 -1.997539105e+00 -1.147606498e+00 -6.795944978e-01 2.00 -2.051391012e+00 -1.306673952e+00 -8.841409757e-01 2.02 -2.096541540e+00 -1.449504741e+00 -1.066230928e+00 2.04 -2.132423157e+00 -1.576977990e+00 -1.228961776e+00 2.06 -2.153955102e+00 -1.689684192e+00 -1.375210522e+00 2.08 -2.163868340e+00 -1.788694591e+00 -1.506074847e+00 2.10 -2.166436262e+00 -1.875283422e+00 -1.618270990e+00 2.12 -2.165534071e+00 -1.950663325e+00 -1.711074741e+00 2.14 -2.163952018e+00 -2.015921879e+00 -1.789185816e+00 2.16 -2.162940788e+00 -2.071676106e+00 -1.857353274e+00 2.18 -2.158767767e+00 -2.118667463e+00 -1.919566621e+00 2.20 -2.148755482e+00 -2.157465941e+00 -1.978341660e+00 2.22 -2.133973781e+00 -2.188270575e+00 -2.034231491e+00 2.24 -2.115413379e+00 -2.211881189e+00 -2.083562091e+00 2.26 -2.093993630e+00 -2.229178682e+00 -2.125589277e+00 2.28 -2.069559123e+00 -2.241002552e+00 -2.160097305e+00 2.30 -2.041805401e+00 -2.248075793e+00 -2.187069491e+00 2.32 -2.011264065e+00 -2.250945601e+00 -2.207271623e+00 2.34 -1.979178161e+00 -2.248962343e+00 -2.221656795e+00 2.36 -1.946277187e+00 -2.241024962e+00 -2.231228614e+00 2.38 -1.913136926e+00 -2.228148675e+00 -2.236898045e+00 2.40 -1.880050298e+00 -2.211509979e+00 -2.239240177e+00 2.42 -1.846239949e+00 -2.192219735e+00 -2.237528379e+00 2.44 -1.811629917e+00 -2.170139083e+00 -2.231751786e+00 2.46 -1.776390245e+00 -2.141914696e+00 -2.222214994e+00 2.48 -1.740672744e+00 -2.109151467e+00 -2.209236481e+00 2.50 -1.704611283e+00 -2.073232308e+00 -2.193142172e+00 2.52 -1.668323009e+00 -2.036172434e+00 -2.174256634e+00 2.54 -1.631538581e+00 -1.999724916e+00 -2.152319149e+00 2.56 -1.593602793e+00 -1.964670563e+00 -2.126435350e+00 2.58 -1.554965897e+00 -1.931947680e+00 -2.097392239e+00 2.60 -1.514783358e+00 -1.900824528e+00 -2.066193821e+00 2.62 -1.472836576e+00 -1.868924317e+00 -2.033843129e+00 2.64 -1.430450094e+00 -1.836623041e+00 -2.001202528e+00 2.66 -1.388871331e+00 -1.802122292e+00 -1.968892096e+00 2.68 -1.349083264e+00 -1.764873000e+00 -1.937190811e+00 2.70 -1.311163522e+00 -1.725474018e+00 -1.903657853e+00 2.72 -1.273607014e+00 -1.685115948e+00 -1.865162193e+00 2.74 -1.235673358e+00 -1.645258816e+00 -1.823138190e+00 2.76 -1.197931936e+00 -1.607157371e+00 -1.779385622e+00 2.78 -1.160279683e+00 -1.571682643e+00 -1.735687119e+00 2.80 -1.123829283e+00 -1.539076874e+00 -1.693595632e+00 2.82 -1.089167692e+00 -1.507228748e+00 -1.654270141e+00 2.84 -1.056501726e+00 -1.475455372e+00 -1.618377241e+00 2.86 -1.026208193e+00 -1.443811722e+00 -1.586045937e+00 2.88 -9.972381922e-01 -1.412347951e+00 -1.555115586e+00 2.90 -9.687237864e-01 -1.381109583e+00 -1.524231253e+00 2.92 -9.409716769e-01 -1.350137422e+00 -1.493336390e+00 2.94 -9.142449659e-01 -1.319467163e+00 -1.460045158e+00 2.96 -8.887191035e-01 -1.289129012e+00 -1.423854281e+00 2.98 -8.643048420e-01 -1.259147678e+00 -1.385784812e+00 3.00 -8.404159361e-01 -1.229542900e+00 -1.347063813e+00 3.02 -8.169949545e-01 -1.200330349e+00 -1.308966810e+00 3.04 -7.940434855e-01 -1.171522562e+00 -1.272655541e+00 3.06 -7.715634893e-01 -1.143129747e+00 -1.239032341e+00 3.08 -7.495576752e-01 -1.115160366e+00 -1.208632575e+00 3.10 -7.280299176e-01 -1.087477331e+00 -1.181117751e+00 3.12 -7.069856851e-01 -1.058701805e+00 -1.154221898e+00 3.14 -6.864324447e-01 -1.028861984e+00 -1.127671013e+00 3.16 -6.663798660e-01 -9.985330878e-01 -1.101483124e+00 3.18 -6.468394867e-01 -9.683440992e-01 -1.075675042e+00 3.20 -6.278234890e-01 -9.388988460e-01 -1.050262136e+00 3.22 -6.093424772e-01 -9.107083565e-01 -1.025257888e+00 3.24 -5.914026562e-01 -8.841418948e-01 -1.000673325e+00 3.26 -5.740033117e-01 -8.594004019e-01 -9.765165438e-01 3.28 -5.571355557e-01 -8.364876654e-01 -9.527925369e-01 3.30 -5.407828695e-01 -8.144490899e-01 -9.295034150e-01 3.32 -5.249232238e-01 -7.928353434e-01 -9.066489754e-01 3.34 -5.095319596e-01 -7.716607155e-01 -8.842274271e-01 3.36 -4.945844776e-01 -7.509429721e-01 -8.622360730e-01 3.38 -4.800581356e-01 -7.307025051e-01 -8.406718161e-01 3.40 -4.659333262e-01 -7.109601186e-01 -8.195314551e-01 3.42 -4.521937749e-01 -6.917338930e-01 -7.988118023e-01 3.44 -4.388263113e-01 -6.730357934e-01 -7.785096848e-01 3.46 -4.258204107e-01 -6.548689887e-01 -7.586218875e-01 3.48 -4.131675967e-01 -6.372267487e-01 -7.391450699e-01 3.50 -4.008603689e-01 -6.200932810e-01 -7.200755777e-01 3.52 -3.888913151e-01 -6.034461594e-01 -7.014092912e-01 3.54 -3.772530366e-01 -5.872595046e-01 -6.831416443e-01 3.56 -3.659381667e-01 -5.715070389e-01 -6.652676627e-01 3.58 -3.549393756e-01 -5.561643735e-01 -6.477000487e-01 3.60 -3.442493822e-01 -5.412103504e-01 -6.298866235e-01 3.62 -3.338609736e-01 -5.266275191e-01 -6.118495821e-01 3.64 -3.237669901e-01 -5.124020264e-01 -5.937725415e-01 3.66 -3.139603657e-01 -4.985231729e-01 -5.758584448e-01 3.68 -3.044341023e-01 -4.849828555e-01 -5.583091686e-01 3.70 -2.951812972e-01 -4.717747156e-01 -5.413072079e-01 3.72 -2.861951457e-01 -4.588927962e-01 -5.250010491e-01 3.74 -2.774689265e-01 -4.463311052e-01 -5.094952473e-01 3.76 -2.689960387e-01 -4.340836199e-01 -4.948454891e-01 3.78 -2.607699825e-01 -4.221443080e-01 -4.810584971e-01 3.80 -2.527843517e-01 -4.105071238e-01 -4.679180535e-01 3.82 -2.450328712e-01 -3.991660367e-01 -4.550875456e-01 3.84 -2.375093797e-01 -3.881150227e-01 -4.425605350e-01 3.86 -2.302078130e-01 -3.773480884e-01 -4.303379671e-01 3.88 -2.231222269e-01 -3.668592665e-01 -4.184220832e-01 3.90 -2.162468181e-01 -3.566426316e-01 -4.068160017e-01 3.92 -2.095758832e-01 -3.466923031e-01 -3.955230637e-01 3.94 -2.031038247e-01 -3.370024475e-01 -3.845459196e-01 3.96 -1.968251738e-01 -3.275672945e-01 -3.738855645e-01 3.98 -1.907346026e-01 -3.183811268e-01 -3.635404916e-01 4.00 -1.848268800e-01 -3.094382980e-01 -3.535061603e-01 4.02 -1.790968823e-01 -3.007331326e-01 -3.437749666e-01 4.04 -1.735395975e-01 -2.921388505e-01 -3.343366372e-01 4.06 -1.681501668e-01 -2.832657661e-01 -3.251790094e-01 4.08 -1.629238352e-01 -2.741647475e-01 -3.162889534e-01 4.10 -1.578559444e-01 -2.649423168e-01 -3.076532375e-01 4.12 -1.529423641e-01 -2.557161726e-01 -2.992592531e-01 4.14 -1.479200096e-01 -2.466073313e-01 -2.910954667e-01 4.16 -1.423743612e-01 -2.377326562e-01 -2.831516388e-01 4.18 -1.358556566e-01 -2.291981668e-01 -2.754188930e-01 4.20 -1.281358811e-01 -2.210933899e-01 -2.678896329e-01 4.22 -1.195701637e-01 -2.134870846e-01 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-1.075942867e-01 -1.572552132e-01 4.60 -3.615476201e-02 -1.033459906e-01 -1.528673013e-01 4.62 -3.186399390e-02 -9.976974021e-02 -1.485986570e-01 4.64 -2.746158244e-02 -9.681887590e-02 -1.444459628e-01 4.66 -2.314668878e-02 -9.399697211e-02 -1.402979222e-01 4.68 -1.910061543e-02 -9.076644395e-02 -1.355326229e-01 4.70 -1.549479963e-02 -8.712561355e-02 -1.301473825e-01 4.72 -1.248503152e-02 -8.316367283e-02 -1.242759034e-01 4.74 -1.017372763e-02 -7.898098291e-02 -1.180687134e-01 4.76 -8.610764641e-03 -7.468402686e-02 -1.116854834e-01 4.78 -7.799696423e-03 -7.038040497e-02 -1.052874689e-01 4.80 -7.520159624e-03 -6.617393305e-02 -9.903030549e-02 4.82 -7.273215785e-03 -6.216020427e-02 -9.305739351e-02 4.84 -7.035206938e-03 -5.842293856e-02 -8.749436451e-02 4.86 -6.805796623e-03 -5.503098581e-02 -8.244460656e-02 4.88 -6.584697526e-03 -5.203615846e-02 -7.798602523e-02 4.90 -6.371665245e-03 -4.947194466e-02 -7.416911589e-02 4.92 -6.166490280e-03 -4.735310459e-02 -7.101635119e-02 4.94 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