# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = AgO2Ta # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 2.505213668e+02 2.505213668e+02 1.18 2.300821380e+02 2.300821380e+02 1.20 2.113039025e+02 2.113039025e+02 1.22 1.935394007e+02 1.935394007e+02 1.24 1.768002270e+02 1.768002270e+02 1.26 1.611149780e+02 1.611149780e+02 1.28 1.464875811e+02 1.464875811e+02 1.30 1.329038947e+02 1.329038947e+02 1.32 1.203366111e+02 1.203366111e+02 1.34 1.087489272e+02 1.087489272e+02 1.36 9.809732582e+01 9.809732582e+01 1.38 8.833371121e+01 8.833371121e+01 1.40 7.940707291e+01 7.940707291e+01 1.42 7.126479909e+01 7.126479909e+01 1.44 6.385372473e+01 6.385372473e+01 1.46 5.712097392e+01 5.712097392e+01 1.48 5.101463816e+01 5.101463816e+01 1.50 4.548431972e+01 4.548431972e+01 1.52 4.048156177e+01 4.048156177e+01 1.54 3.596018114e+01 3.596018114e+01 1.56 3.187651652e+01 3.187651652e+01 1.58 2.818960251e+01 2.818960251e+01 1.60 2.486127902e+01 2.486127902e+01 1.62 2.185624415e+01 2.185624415e+01 1.64 1.914205855e+01 1.914205855e+01 1.66 1.668910851e+01 1.668910851e+01 1.68 1.447053472e+01 1.447053472e+01 1.70 1.246213314e+01 1.246213314e+01 1.72 1.064223399e+01 1.064223399e+01 1.74 8.991564128e+00 8.991564128e+00 1.76 7.493097908e+00 7.493097908e+00 1.78 6.131899080e+00 6.131899080e+00 1.80 4.894878550e+00 4.894878550e+00 1.82 3.770431793e+00 3.770431793e+00 1.84 2.748261852e+00 2.748261852e+00 1.86 1.819271686e+00 1.819271686e+00 1.88 9.754585433e-01 9.754585433e-01 1.90 2.098112817e-01 2.098112817e-01 1.92 -4.837887370e-01 -4.837887370e-01 1.94 -1.110721456e+00 -1.110721456e+00 1.96 -1.675918275e+00 -1.675918275e+00 1.98 -2.183980862e+00 -2.183980862e+00 2.00 -2.639203577e+00 -2.639203577e+00 2.02 -3.045592825e+00 -3.045592825e+00 2.04 -3.406885227e+00 -3.406885227e+00 2.06 -3.726564682e+00 -3.726564682e+00 2.08 -4.007878382e+00 -4.007878382e+00 2.10 -4.253851859e+00 -4.253851859e+00 2.12 -4.467303100e+00 -4.467303100e+00 2.14 -4.650855804e+00 -4.650855804e+00 2.16 -4.806951818e+00 -4.806951818e+00 2.18 -4.937862815e+00 -4.937862815e+00 2.20 -5.045701247e+00 -5.045701247e+00 2.22 -5.132430624e+00 -5.132430624e+00 2.24 -5.199875157e+00 -5.199875157e+00 2.26 -5.249728804e+00 -5.249728804e+00 2.28 -5.283563751e+00 -5.283563751e+00 2.30 -5.302838373e+00 -5.302838373e+00 2.32 -5.308904690e+00 -5.308904690e+00 2.34 -5.303015364e+00 -5.303015364e+00 2.36 -5.286330252e+00 -5.286330252e+00 2.38 -5.259922552e+00 -5.259922552e+00 2.40 -5.224784565e+00 -5.224784565e+00 2.42 -5.181833081e+00 -5.181833081e+00 2.44 -5.131914442e+00 -5.131914442e+00 2.46 -5.075809266e+00 -5.075809266e+00 2.48 -5.014236885e+00 -5.014236885e+00 2.50 -4.947859491e+00 -4.947859491e+00 2.52 -4.877286015e+00 -4.877286015e+00 2.54 -4.803075765e+00 -4.803075765e+00 2.56 -4.725741821e+00 -4.725741821e+00 2.58 -4.645754208e+00 -4.645754208e+00 2.60 -4.563542874e+00 -4.563542874e+00 2.62 -4.479500453e+00 -4.479500453e+00 2.64 -4.393984865e+00 -4.393984865e+00 2.66 -4.307321729e+00 -4.307321729e+00 2.68 -4.219806618e+00 -4.219806618e+00 2.70 -4.131707166e+00 -4.131707166e+00 2.72 -4.043265015e+00 -4.043265015e+00 2.74 -3.954697648e+00 -3.954697648e+00 2.76 -3.866200072e+00 -3.866200072e+00 2.78 -3.777946390e+00 -3.777946390e+00 2.80 -3.690091253e+00 -3.690091253e+00 2.82 -3.602771204e+00 -3.602771204e+00 2.84 -3.516105912e+00 -3.516105912e+00 2.86 -3.430199302e+00 -3.430199302e+00 2.88 -3.345140594e+00 -3.345140594e+00 2.90 -3.261005237e+00 -3.261005237e+00 2.92 -3.177855750e+00 -3.177855750e+00 2.94 -3.095742467e+00 -3.095742467e+00 2.96 -3.014704184e+00 -3.014704184e+00 2.98 -2.934768708e+00 -2.934768708e+00 3.00 -2.855953293e+00 -2.855953293e+00 3.02 -2.778264969e+00 -2.778264969e+00 3.04 -2.701700739e+00 -2.701700739e+00 3.06 -2.626247632e+00 -2.626247632e+00 3.08 -2.551882589e+00 -2.551882589e+00 3.10 -2.478572145e+00 -2.478572145e+00 3.12 -2.406271865e+00 -2.406271865e+00 3.14 -2.334925465e+00 -2.334925465e+00 3.16 -2.264463531e+00 -2.264463531e+00 3.18 -2.194801700e+00 -2.194801700e+00 3.20 -2.125838121e+00 -2.125838121e+00 3.22 -2.057449904e+00 -2.057449904e+00 3.24 -1.989488146e+00 -1.989488146e+00 3.26 -1.921770862e+00 -1.921770862e+00 3.28 -1.854072763e+00 -1.854072763e+00 3.30 -1.786110140e+00 -1.786110140e+00 3.32 -1.717517814e+00 -1.717517814e+00 3.34 -1.647812673e+00 -1.647812673e+00 3.36 -1.576333257e+00 -1.576333257e+00 3.38 -1.502133610e+00 -1.502133610e+00 3.40 -1.423782069e+00 -1.423782069e+00 3.42 -1.338938899e+00 -1.338938899e+00 3.44 -1.243330956e+00 -1.243330956e+00 3.46 -1.127624978e+00 -1.127624978e+00 3.48 -9.626612629e-01 -9.626612629e-01 3.50 -6.050920362e-01 -6.050920362e-01 3.52 -3.914777176e-01 -3.914777176e-01 3.54 -3.047746771e-01 -3.047746771e-01 3.56 -2.486111109e-01 -2.486111109e-01 3.58 -2.001493096e-01 -2.001493096e-01 3.60 -1.549562688e-01 -1.549562688e-01 3.62 -1.121914297e-01 -1.121914297e-01 3.64 -7.164567404e-02 -7.164567404e-02 3.66 -3.321613871e-02 -3.321613871e-02 3.68 3.181086271e-03 3.181086271e-03 3.70 3.762491673e-02 3.762491673e-02 3.72 7.019147656e-02 7.019147656e-02 3.74 1.009544715e-01 1.009544715e-01 3.76 1.299852850e-01 1.299852850e-01 3.78 1.573530337e-01 1.573530337e-01 3.80 1.831246172e-01 1.831246172e-01 3.82 2.073647668e-01 2.073647668e-01 3.84 2.301360956e-01 2.301360956e-01 3.86 2.514991481e-01 2.514991481e-01 3.88 2.715124498e-01 2.715124498e-01 3.90 2.902325568e-01 2.902325568e-01 3.92 3.077141057e-01 3.077141057e-01 3.94 3.240098631e-01 3.240098631e-01 3.96 3.391707738e-01 3.391707738e-01 3.98 3.532460102e-01 3.532460102e-01 4.00 3.662830202e-01 3.662830202e-01 4.02 3.783275742e-01 3.783275742e-01 4.04 3.894238130e-01 3.894238130e-01 4.06 3.996142932e-01 3.996142932e-01 4.08 4.089400336e-01 4.089400336e-01 4.10 4.174405595e-01 4.174405595e-01 4.12 4.251539471e-01 4.251539471e-01 4.14 4.321168666e-01 4.321168666e-01 4.16 4.383646252e-01 4.383646252e-01 4.18 4.439312082e-01 4.439312082e-01 4.20 4.488493202e-01 4.488493202e-01 4.22 4.531504251e-01 4.531504251e-01 4.24 4.568647850e-01 4.568647850e-01 4.26 4.600214985e-01 4.600214985e-01 4.28 4.626485383e-01 4.626485383e-01 4.30 4.647727871e-01 4.647727871e-01 4.32 4.664200739e-01 4.664200739e-01 4.34 4.676152082e-01 4.676152082e-01 4.36 4.683820140e-01 4.683820140e-01 4.38 4.687433627e-01 4.687433627e-01 4.40 4.687212053e-01 4.687212053e-01 4.42 4.683366036e-01 4.683366036e-01 4.44 4.676097606e-01 4.676097606e-01 4.46 4.665600500e-01 4.665600500e-01 4.48 4.652060451e-01 4.652060451e-01 4.50 4.635655465e-01 4.635655465e-01 4.52 4.616556094e-01 4.616556094e-01 4.54 4.594925699e-01 4.594925699e-01 4.56 4.570920707e-01 4.570920707e-01 4.58 4.544690855e-01 4.544690855e-01 4.60 4.516379436e-01 4.516379436e-01 4.62 4.486123530e-01 4.486123530e-01 4.64 4.454054228e-01 4.454054228e-01 4.66 4.420296855e-01 4.420296855e-01 4.68 4.384971182e-01 4.384971182e-01 4.70 4.348191629e-01 4.348191629e-01 4.72 4.310067467e-01 4.310067467e-01 4.74 4.270703010e-01 4.270703010e-01 4.76 4.230197801e-01 4.230197801e-01 4.78 4.188646795e-01 4.188646795e-01 4.80 4.146140531e-01 4.146140531e-01 4.82 4.102765302e-01 4.102765302e-01 4.84 4.058603318e-01 4.058603318e-01 4.86 4.013732868e-01 4.013732868e-01 4.88 3.968228464e-01 3.968228464e-01 4.90 3.922160998e-01 3.922160998e-01 4.92 3.875597878e-01 3.875597878e-01 4.94 3.828603168e-01 3.828603168e-01 4.96 3.781237721e-01 3.781237721e-01 4.98 3.733559309e-01 3.733559309e-01 5.00 3.685622740e-01 3.685622740e-01 5.02 3.637479987e-01 3.637479987e-01 5.04 3.589180297e-01 3.589180297e-01 5.06 3.540770303e-01 3.540770303e-01 5.08 3.492294132e-01 3.492294132e-01 5.10 3.443793510e-01 3.443793510e-01 5.12 3.395307859e-01 3.395307859e-01 5.14 3.346874395e-01 3.346874395e-01 5.16 3.298528220e-01 3.298528220e-01 5.18 3.250302411e-01 3.250302411e-01 5.20 3.202228106e-01 3.202228106e-01 5.22 3.154334588e-01 3.154334588e-01 5.24 3.106649363e-01 3.106649363e-01 5.26 3.059198237e-01 3.059198237e-01 5.28 3.012005393e-01 3.012005393e-01 5.30 2.965093457e-01 2.965093457e-01 5.32 2.918483572e-01 2.918483572e-01 5.34 2.872195459e-01 2.872195459e-01 5.36 2.826247484e-01 2.826247484e-01 5.38 2.780656717e-01 2.780656717e-01 5.40 2.735438991e-01 2.735438991e-01 5.42 2.690608960e-01 2.690608960e-01 5.44 2.646180151e-01 2.646180151e-01 5.46 2.602165016e-01 2.602165016e-01 5.48 2.558574986e-01 2.558574986e-01 5.50 2.515420513e-01 2.515420513e-01 5.52 2.472711121e-01 2.472711121e-01 5.54 2.430455449e-01 2.430455449e-01 5.56 2.388661294e-01 2.388661294e-01 5.58 2.347335650e-01 2.347335650e-01 5.60 2.306484750e-01 2.306484750e-01 5.62 2.266114102e-01 2.266114102e-01 5.64 2.226228526e-01 2.226228526e-01 5.66 2.186832188e-01 2.186832188e-01 5.68 2.147928634e-01 2.147928634e-01 5.70 2.109520823e-01 2.109520823e-01 5.72 2.071611154e-01 2.071611154e-01 5.74 2.034201500e-01 2.034201500e-01 5.76 1.997293231e-01 1.997293231e-01 5.78 1.960887248e-01 1.960887248e-01 5.80 1.924984002e-01 1.924984002e-01 5.82 1.889583521e-01 1.889583521e-01 5.84 1.854685435e-01 1.854685435e-01 5.86 1.820288999e-01 1.820288999e-01 5.88 1.786393113e-01 1.786393113e-01 5.90 1.752996343e-01 1.752996343e-01 5.92 1.720096940e-01 1.720096940e-01 5.94 1.687692863e-01 1.687692863e-01 5.96 1.655781794e-01 1.655781794e-01 5.98 1.624361153e-01 1.624361153e-01 6.00 1.593428122e-01 1.593428122e-01