# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au # implementation = 2004--Zhou-X-W--Cu-Ag-Au--LAMMPS--ipr2 # composition = AgAu # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan 7.240418388e+02 7.240418388e+02 nan nan 0.88 nan nan nan nan 6.602176184e+02 6.602176184e+02 nan nan 0.90 nan nan nan nan 6.026614875e+02 6.026614875e+02 nan nan 0.92 nan nan nan nan 5.506754369e+02 5.506754369e+02 nan nan 0.94 nan nan nan nan 5.036456219e+02 5.036456219e+02 nan nan 0.96 nan nan nan nan 4.610327965e+02 4.610327965e+02 nan nan 0.98 nan nan nan nan 4.223640036e+02 4.223640036e+02 nan nan 1.00 6.580286800e+02 6.580286800e+02 nan nan 3.872245735e+02 3.872245735e+02 nan nan 1.02 6.049718613e+02 6.049718613e+02 nan nan 3.552507016e+02 3.552507016e+02 nan nan 1.04 5.565372264e+02 5.565372264e+02 nan nan 3.261224574e+02 3.261224574e+02 nan nan 1.06 5.122751166e+02 5.122751166e+02 nan nan 2.995565024e+02 2.995565024e+02 nan nan 1.08 4.717841869e+02 4.717841869e+02 nan nan 2.753003859e+02 2.753003859e+02 nan nan 1.10 4.347056690e+02 4.347056690e+02 6.183189983e+02 6.183189983e+02 2.531290492e+02 2.531290492e+02 6.641978593e+02 6.641978593e+02 1.12 4.007191473e+02 4.007191473e+02 5.715997469e+02 5.715997469e+02 2.328422427e+02 2.328422427e+02 6.145196057e+02 6.145196057e+02 1.14 3.695385681e+02 3.695385681e+02 5.286455124e+02 5.286455124e+02 2.142621122e+02 2.142621122e+02 5.688193110e+02 5.688193110e+02 1.16 3.409082182e+02 3.409082182e+02 4.891210471e+02 4.891210471e+02 1.972304559e+02 1.972304559e+02 5.267419150e+02 5.267419150e+02 1.18 3.145991020e+02 3.145991020e+02 4.527235415e+02 4.527235415e+02 1.816053515e+02 1.816053515e+02 4.879683239e+02 4.879683239e+02 1.20 2.904055429e+02 2.904055429e+02 4.191785126e+02 4.191785126e+02 1.672582655e+02 1.672582655e+02 4.522112376e+02 4.522112376e+02 1.22 2.681420965e+02 2.681420965e+02 3.882376709e+02 3.882376709e+02 1.540727344e+02 1.540727344e+02 4.192115236e+02 4.192115236e+02 1.24 2.476412228e+02 2.476412228e+02 3.596773462e+02 3.596773462e+02 1.419439761e+02 1.419439761e+02 3.887351301e+02 3.887351301e+02 1.26 2.287513980e+02 2.287513980e+02 3.332962970e+02 3.332962970e+02 1.307781813e+02 1.307781813e+02 3.605703092e+02 3.605703092e+02 1.28 2.113353318e+02 2.113353318e+02 3.089130522e+02 3.089130522e+02 1.204912480e+02 1.204912480e+02 3.345249748e+02 3.345249748e+02 1.30 1.952684592e+02 1.952684592e+02 2.863634084e+02 2.863634084e+02 1.110074792e+02 1.110074792e+02 3.104243637e+02 3.104243637e+02 1.32 1.804377652e+02 1.804377652e+02 2.654982821e+02 2.654982821e+02 1.022585786e+02 1.022585786e+02 2.881093586e+02 2.881093586e+02 1.34 1.667406839e+02 1.667406839e+02 2.461819109e+02 2.461819109e+02 9.418289219e+01 9.418289219e+01 2.674353712e+02 2.674353712e+02 1.36 1.540838735e+02 1.540838735e+02 2.282904033e+02 2.282904033e+02 8.672467445e+01 8.672467445e+01 2.482713217e+02 2.482713217e+02 1.38 1.423820490e+02 1.423820490e+02 2.117105351e+02 2.117105351e+02 7.983324465e+01 7.983324465e+01 2.304984407e+02 2.304984407e+02 1.40 1.315571808e+02 1.315571808e+02 1.963387171e+02 1.963387171e+02 7.346214192e+01 7.346214192e+01 2.140089176e+02 2.140089176e+02 1.42 1.215380079e+02 1.215380079e+02 1.820802302e+02 1.820802302e+02 6.756856117e+01 6.756856117e+01 1.987044815e+02 1.987044815e+02 1.44 1.122595872e+02 1.122595872e+02 1.688486986e+02 1.688486986e+02 6.211317842e+01 6.211317842e+01 1.844950547e+02 1.844950547e+02 1.46 1.036627489e+02 1.036627489e+02 1.565655654e+02 1.565655654e+02 5.706017064e+01 5.706017064e+01 1.712976753e+02 1.712976753e+02 1.48 9.569358540e+01 9.569358540e+01 1.451593707e+02 1.451593707e+02 5.237716871e+01 5.237716871e+01 1.590357627e+02 1.590357627e+02 1.50 8.830301607e+01 8.830301607e+01 1.345648247e+02 1.345648247e+02 4.803499911e+01 4.803499911e+01 1.476386291e+02 1.476386291e+02 1.52 8.144642322e+01 8.144642322e+01 1.247218836e+02 1.247218836e+02 4.400727351e+01 4.400727351e+01 1.370411134e+02 1.370411134e+02 1.54 7.508325603e+01 7.508325603e+01 1.155749429e+02 1.155749429e+02 4.027119479e+01 4.027119479e+01 1.271832490e+02 1.271832490e+02 1.56 6.917656378e+01 6.917656378e+01 1.070722932e+02 1.070722932e+02 3.682022985e+01 3.682022985e+01 1.180099065e+02 1.180099065e+02 1.58 6.369246910e+01 6.369246910e+01 9.916582462e+01 9.916582462e+01 3.363635351e+01 3.363635351e+01 1.094704349e+02 1.094704349e+02 1.60 5.859968830e+01 5.859968830e+01 9.181090794e+01 9.181090794e+01 3.069832890e+01 3.069832890e+01 1.015183229e+02 1.015183229e+02 1.62 5.386916606e+01 5.386916606e+01 8.496633043e+01 8.496633043e+01 2.798885835e+01 2.798885835e+01 9.411088720e+01 9.411088720e+01 1.64 4.947390875e+01 4.947390875e+01 7.859420469e+01 7.859420469e+01 2.549058900e+01 2.549058900e+01 8.720893936e+01 8.720893936e+01 1.66 4.538895699e+01 4.538895699e+01 7.265979568e+01 7.265979568e+01 2.318696749e+01 2.318696749e+01 8.077642340e+01 8.077642340e+01 1.68 4.159138485e+01 4.159138485e+01 6.713128380e+01 6.713128380e+01 2.106285055e+01 2.106285055e+01 7.478006911e+01 7.478006911e+01 1.70 3.806020699e+01 3.806020699e+01 6.197948210e+01 6.197948210e+01 1.910434528e+01 1.910434528e+01 6.918909581e+01 6.918909581e+01 1.72 3.477617213e+01 3.477617213e+01 5.717754558e+01 5.717754558e+01 1.729867609e+01 1.729867609e+01 6.397497013e+01 6.397497013e+01 1.74 3.172150716e+01 3.172150716e+01 5.270070974e+01 5.270070974e+01 1.563406259e+01 1.563406259e+01 5.911120996e+01 5.911120996e+01 1.76 2.888178572e+01 2.888178572e+01 4.852607743e+01 4.852607743e+01 1.409959967e+01 1.409959967e+01 5.457322898e+01 5.457322898e+01 1.78 2.625469147e+01 2.625469147e+01 4.463244238e+01 4.463244238e+01 1.268515526e+01 1.268515526e+01 5.033821637e+01 5.033821637e+01 1.80 2.382646028e+01 2.382646028e+01 4.100013078e+01 4.100013078e+01 1.138131677e+01 1.138131677e+01 4.638504988e+01 4.638504988e+01 1.82 2.158249360e+01 2.158249360e+01 3.761086857e+01 3.761086857e+01 1.017940208e+01 1.017940208e+01 4.269420493e+01 4.269420493e+01 1.84 1.951063090e+01 1.951063090e+01 3.444769829e+01 3.444769829e+01 9.071480446e+00 9.071480446e+00 3.924765558e+01 3.924765558e+01 1.86 1.759792514e+01 1.759792514e+01 3.149492911e+01 3.149492911e+01 8.050366185e+00 8.050366185e+00 3.602874508e+01 3.602874508e+01 1.88 1.583238949e+01 1.583238949e+01 2.873809554e+01 2.873809554e+01 7.109563381e+00 7.109563381e+00 3.302203775e+01 3.302203775e+01 1.90 1.420306676e+01 1.420306676e+01 2.616390151e+01 2.616390151e+01 6.243180660e+00 6.243180660e+00 3.021317718e+01 3.021317718e+01 1.92 1.269992890e+01 1.269992890e+01 2.376393782e+01 2.376393782e+01 5.445832423e+00 5.445832423e+00 2.758877326e+01 2.758877326e+01 1.94 1.131377332e+01 1.131377332e+01 2.153784535e+01 2.153784535e+01 4.712560370e+00 4.712560370e+00 2.513632626e+01 2.513632626e+01 1.96 1.003612544e+01 1.003612544e+01 1.947462080e+01 1.947462080e+01 4.038753378e+00 4.038753378e+00 2.284935335e+01 2.284935335e+01 1.98 8.859148019e+00 8.859148019e+00 1.756485139e+01 1.756485139e+01 3.420094261e+00 3.420094261e+00 2.072585964e+01 2.072585964e+01 2.00 7.775561885e+00 7.775561885e+00 1.579852015e+01 1.579852015e+01 2.852523611e+00 2.852523611e+00 1.875534181e+01 1.875534181e+01 2.02 6.778572141e+00 6.778572141e+00 1.416553470e+01 1.416553470e+01 2.332237782e+00 2.332237782e+00 1.692851113e+01 1.692851113e+01 2.04 5.861812393e+00 5.861812393e+00 1.265639800e+01 1.265639800e+01 1.855688578e+00 1.855688578e+00 1.523531710e+01 1.523531710e+01 2.06 5.019315939e+00 5.019315939e+00 1.126220057e+01 1.126220057e+01 1.419586119e+00 1.419586119e+00 1.366645032e+01 1.366645031e+01 2.08 4.245513395e+00 4.245513395e+00 9.974613467e+00 9.974613467e+00 1.020887032e+00 1.020887032e+00 1.221332306e+01 1.221332306e+01 2.10 3.535256967e+00 3.535256967e+00 8.785877733e+00 8.785877733e+00 6.567700300e-01 6.567700300e-01 1.086801658e+01 1.086801658e+01 2.12 2.883829538e+00 2.883829538e+00 7.688787579e+00 7.688787579e+00 3.246069805e-01 3.246069805e-01 9.623220876e+00 9.623220876e+00 2.14 2.286931053e+00 2.286931053e+00 6.676666330e+00 6.676666330e+00 2.193842572e-02 2.193842572e-02 8.472166964e+00 8.472166964e+00 2.16 1.740633082e+00 1.740633082e+00 5.743337292e+00 5.743337292e+00 -2.535405367e-01 -2.535405367e-01 7.408556025e+00 7.408556025e+00 2.18 1.241302988e+00 1.241302988e+00 4.883088948e+00 4.883088948e+00 -5.041538683e-01 -5.041538683e-01 6.426496006e+00 6.426496006e+00 2.20 7.855433716e-01 7.855433716e-01 4.090649668e+00 4.090649668e+00 -7.318072814e-01 -7.318072814e-01 5.520455198e+00 5.520455198e+00 2.22 3.701271741e-01 3.701271741e-01 3.361158061e+00 3.361158061e+00 -9.381080979e-01 -9.381080979e-01 4.685231676e+00 4.685231676e+00 2.24 -8.027798888e-03 -8.027798888e-03 2.690139616e+00 2.690139616e+00 -1.124547066e+00 -1.124547066e+00 3.915934665e+00 3.915934665e+00 2.26 -3.518539330e-01 -3.518539330e-01 2.073481808e+00 2.073481808e+00 -1.292489922e+00 -1.292489922e+00 3.207969999e+00 3.207969999e+00 2.28 -6.641052031e-01 -6.641052031e-01 1.507406568e+00 1.507406568e+00 -1.443182092e+00 -1.443182092e+00 2.557026903e+00 2.557026903e+00 2.30 -9.473226624e-01 -9.473226624e-01 9.884410828e-01 9.884410828e-01 -1.577759471e+00 -1.577759471e+00 1.959063150e+00 1.959063150e+00 2.32 -1.203817902e+00 -1.203817902e+00 5.133817571e-01 5.133817571e-01 -1.697273374e+00 -1.697273374e+00 1.410293610e+00 1.410293610e+00 2.34 -1.435669131e+00 -1.435669131e+00 7.926973686e-02 7.926973686e-02 -1.802676803e+00 -1.802676803e+00 9.071816866e-01 9.071816866e-01 2.36 -1.644747041e+00 -1.644747041e+00 -3.166438413e-01 -3.166438413e-01 -1.894871083e+00 -1.894871083e+00 4.464323560e-01 4.464323560e-01 2.38 -1.832745549e+00 -1.832745549e+00 -6.769232775e-01 -6.769232775e-01 -1.974718017e+00 -1.974718017e+00 2.498475473e-02 2.498475473e-02 2.40 -2.001215059e+00 -2.001215059e+00 -1.003971398e+00 -1.003971398e+00 -2.043046536e+00 -2.043046536e+00 -3.600033588e-01 -3.600033588e-01 2.42 -2.151591617e+00 -2.151591617e+00 -1.300048801e+00 -1.300048801e+00 -2.100655551e+00 -2.100655551e+00 -7.111641494e-01 -7.111641494e-01 2.44 -2.285332956e+00 -2.285332956e+00 -1.567289719e+00 -1.567289719e+00 -2.148443602e+00 -2.148443602e+00 -1.030944781e+00 -1.030944781e+00 2.46 -2.403733210e+00 -2.403733210e+00 -1.807715290e+00 -1.807715290e+00 -2.187211782e+00 -2.187211782e+00 -1.321617045e+00 -1.321617045e+00 2.48 -2.507802940e+00 -2.507802940e+00 -2.023244875e+00 -2.023244875e+00 -2.217427246e+00 -2.217427246e+00 -1.585294686e+00 -1.585294686e+00 2.50 -2.598540262e+00 -2.598540262e+00 -2.215705804e+00 -2.215705804e+00 -2.239578832e+00 -2.239578832e+00 -1.823947462e+00 -1.823947462e+00 2.52 -2.676918656e+00 -2.676918656e+00 -2.386839962e+00 -2.386839962e+00 -2.254180783e+00 -2.254180783e+00 -2.039400371e+00 -2.039400371e+00 2.54 -2.743870549e+00 -2.743870549e+00 -2.538318890e+00 -2.538318890e+00 -2.261776002e+00 -2.261776002e+00 -2.233342330e+00 -2.233342330e+00 2.56 -2.800271638e+00 -2.800271638e+00 -2.671737795e+00 -2.671737795e+00 -2.262941278e+00 -2.262941278e+00 -2.407327018e+00 -2.407327018e+00 2.58 -2.846929024e+00 -2.846929024e+00 -2.788626294e+00 -2.788626294e+00 -2.258287550e+00 -2.258287550e+00 -2.562776709e+00 -2.562776709e+00 2.60 -2.884565407e+00 -2.884565407e+00 -2.890454416e+00 -2.890454416e+00 -2.248473981e+00 -2.248473981e+00 -2.700989561e+00 -2.700989561e+00 2.62 -2.913823162e+00 -2.913823162e+00 -2.978609186e+00 -2.978609186e+00 -2.234175781e+00 -2.234175781e+00 -2.823150019e+00 -2.823150019e+00 2.64 -2.935279891e+00 -2.935279891e+00 -3.054473684e+00 -3.054473684e+00 -2.216050566e+00 -2.216050566e+00 -2.930345617e+00 -2.930345617e+00 2.66 -2.949474466e+00 -2.949474466e+00 -3.119305579e+00 -3.119305579e+00 -2.194702018e+00 -2.194702018e+00 -3.023577245e+00 -3.023577245e+00 2.68 -2.956903074e+00 -2.956903074e+00 -3.173979098e+00 -3.173979098e+00 -2.170652229e+00 -2.170652229e+00 -3.103777533e+00 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