# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Zhou-X-W-Foster-M-E-van-Swol-F-B-et-al--Cd-Te-Se # implementation = 2014--Zhou-X-W--Cd-Te-Se--LAMMPS--ipr1 # composition = CdTe # 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 2.00 1.861981393e+01 1.861981393e+01 3.486847064e+01 3.486847064e+01 6.789789794e+00 6.789789794e+00 4.027895608e+01 4.027895608e+01 2.02 1.714872964e+01 1.714872964e+01 3.256801742e+01 3.256801742e+01 6.078928090e+00 6.078928090e+00 3.772816916e+01 3.772816916e+01 2.04 1.577078132e+01 1.577078132e+01 3.040087563e+01 3.040087563e+01 5.417106241e+00 5.417106241e+00 3.532337218e+01 3.532337218e+01 2.06 1.448029745e+01 1.448029745e+01 2.835933215e+01 2.835933215e+01 4.801078768e+00 4.801078768e+00 3.305584999e+01 3.305584999e+01 2.08 1.327199241e+01 1.327199241e+01 2.643616827e+01 2.643616827e+01 4.227825700e+00 4.227825700e+00 3.091721988e+01 3.091721988e+01 2.10 1.214095142e+01 1.214095142e+01 2.462458728e+01 2.462458728e+01 3.694537567e+00 3.694537567e+00 2.889946134e+01 2.889946134e+01 2.12 1.108252518e+01 1.108252518e+01 2.291813295e+01 2.291813295e+01 3.198600843e+00 3.198600843e+00 2.699516929e+01 2.699516929e+01 2.14 1.009231850e+01 1.009231850e+01 2.131068436e+01 2.131068436e+01 2.737585133e+00 2.737585133e+00 2.519782935e+01 2.519782935e+01 2.16 9.165894027e+00 9.165894027e+00 1.979610161e+01 1.979610161e+01 2.309231177e+00 2.309231177e+00 2.350096648e+01 2.350096648e+01 2.18 8.299254888e+00 8.299254888e+00 1.836891601e+01 1.836891601e+01 1.911439807e+00 1.911439807e+00 2.189950111e+01 2.189950111e+01 2.20 7.488573045e+00 7.488573045e+00 1.702389825e+01 1.702389825e+01 1.542261664e+00 1.542261664e+00 2.038779465e+01 2.038779465e+01 2.22 6.730563353e+00 6.730563353e+00 1.575654612e+01 1.575654612e+01 1.199887403e+00 1.199887403e+00 1.896095299e+01 1.896095299e+01 2.24 6.021957949e+00 6.021957949e+00 1.456238988e+01 1.456238988e+01 8.826376764e-01 8.826376764e-01 1.761414245e+01 1.761414245e+01 2.26 5.360452432e+00 5.360452432e+00 1.343823034e+01 1.343823034e+01 5.889526504e-01 5.889526504e-01 1.634382550e+01 1.634382550e+01 2.28 4.743267808e+00 4.743267808e+00 1.238026112e+01 1.238026112e+01 3.173801365e-01 3.173801365e-01 1.514588934e+01 1.514588934e+01 2.30 4.167820065e+00 4.167820065e+00 1.138493366e+01 1.138493366e+01 6.656232287e-02 6.656232287e-02 1.401651338e+01 1.401651338e+01 2.32 3.631674078e+00 3.631674078e+00 1.044888901e+01 1.044888901e+01 -1.647783440e-01 -1.647783440e-01 1.295210577e+01 1.295210577e+01 2.34 3.132535066e+00 3.132535066e+00 9.568941066e+00 9.568941066e+00 -3.778520804e-01 -3.778520804e-01 1.194928981e+01 1.194928981e+01 2.36 2.668240320e+00 2.668240320e+00 8.742064352e+00 8.742064352e+00 -5.738108247e-01 -5.738108247e-01 1.100488938e+01 1.100488938e+01 2.38 2.236752072e+00 2.236752072e+00 7.965390890e+00 7.965390890e+00 -7.537493332e-01 -7.537493332e-01 1.011591458e+01 1.011591458e+01 2.40 1.836150409e+00 1.836150409e+00 7.236220991e+00 7.236220991e+00 -9.186945345e-01 -9.186945345e-01 9.279544225e+00 9.279544225e+00 2.42 1.464626697e+00 1.464626697e+00 6.552013311e+00 6.552013311e+00 -1.069610205e+00 -1.069610205e+00 8.493105880e+00 8.493105880e+00 2.44 1.120477586e+00 1.120477586e+00 5.910427949e+00 5.910427949e+00 -1.207335983e+00 -1.207335983e+00 7.754051615e+00 7.754051615e+00 2.46 8.020989012e-01 8.020989012e-01 5.309272443e+00 5.309272443e+00 -1.332671467e+00 -1.332671467e+00 7.059929422e+00 7.059929422e+00 2.48 5.079797856e-01 5.079797856e-01 4.746505109e+00 4.746505109e+00 -1.446303995e+00 -1.446303995e+00 6.408352508e+00 6.408352508e+00 2.50 2.366964394e-01 2.366964394e-01 4.220191753e+00 4.220191753e+00 -1.548846395e+00 -1.548846395e+00 5.796973699e+00 5.796973699e+00 2.52 -1.309439614e-02 -1.309439614e-02 3.728489075e+00 3.728489075e+00 -1.640863751e+00 -1.640863751e+00 5.223500715e+00 5.223500715e+00 2.54 -2.426625001e-01 -2.426625001e-01 3.269627462e+00 3.269627462e+00 -1.722885763e+00 -1.722885763e+00 4.685614124e+00 4.685614124e+00 2.56 -4.532116919e-01 -4.532116919e-01 2.841890655e+00 2.841890655e+00 -1.795426872e+00 -1.795426872e+00 4.181254973e+00 4.181254973e+00 2.58 -6.458869127e-01 -6.458869127e-01 2.443593536e+00 2.443593536e+00 -1.859016767e+00 -1.859016767e+00 3.708495668e+00 3.708495668e+00 2.60 -8.217800246e-01 -8.217800246e-01 2.073061290e+00 2.073061290e+00 -1.914239804e+00 -1.914239804e+00 3.265705350e+00 3.265705350e+00 2.62 -9.819329836e-01 -9.819329836e-01 1.728749357e+00 1.728749357e+00 -1.961641204e+00 -1.961641204e+00 2.851283982e+00 2.851283982e+00 2.64 -1.127338031e+00 -1.127338031e+00 1.408627447e+00 1.408627447e+00 -2.002357720e+00 -2.002357720e+00 2.464176456e+00 2.464176456e+00 2.66 -1.258933249e+00 -1.258933249e+00 1.111379128e+00 1.111379128e+00 -2.036914784e+00 -2.036914784e+00 2.102989809e+00 2.102989809e+00 2.68 -1.377604524e+00 -1.377604524e+00 8.354647079e-01 8.354647079e-01 -2.066122403e+00 -2.066122403e+00 1.766403550e+00 1.766403550e+00 2.70 -1.484161330e+00 -1.484161330e+00 5.795532756e-01 5.795532756e-01 -2.090580471e+00 -2.090580471e+00 1.453158365e+00 1.453158365e+00 2.72 -1.579387501e+00 -1.579387501e+00 3.426703841e-01 3.426703841e-01 -2.110495869e+00 -2.110495869e+00 1.162052793e+00 1.162052793e+00 2.74 -1.663989728e+00 -1.663989728e+00 1.234662756e-01 1.234662756e-01 -2.126463966e+00 -2.126463966e+00 8.919401447e-01 8.919401447e-01 2.76 -1.738627512e+00 -1.738627512e+00 -7.829441670e-02 -7.829441670e-02 -2.137930116e+00 -2.137930116e+00 6.417245031e-01 6.417245031e-01 2.78 -1.803919541e+00 -1.803919541e+00 -2.636193123e-01 -2.636193123e-01 -2.145208643e+00 -2.145208643e+00 4.103570940e-01 4.103570940e-01 2.80 -1.860445689e+00 -1.860445689e+00 -4.334194386e-01 -4.334194386e-01 -2.148554498e+00 -2.148554498e+00 1.968318793e-01 1.968318793e-01 2.82 -1.908748567e+00 -1.908748567e+00 -5.885654073e-01 -5.885654073e-01 -2.148212498e+00 -2.148212498e+00 1.817052592e-04 1.817052591e-04 2.84 -1.949335923e+00 -1.949335923e+00 -7.298892523e-01 -7.298892523e-01 -2.144417845e+00 -2.144417845e+00 -1.805252847e-01 -1.805252847e-01 2.86 -1.982682695e+00 -1.982682695e+00 -8.581854434e-01 -8.581854434e-01 -2.137396068e+00 -2.137396068e+00 -3.461875978e-01 -3.461875978e-01 2.88 -2.009234618e+00 -2.009234618e+00 -9.742128577e-01 -9.742128577e-01 -2.127363695e+00 -2.127363695e+00 -4.976717670e-01 -4.976717670e-01 2.90 -2.029411836e+00 -2.029411836e+00 -1.078695803e+00 -1.078695803e+00 -2.114528305e+00 -2.114528305e+00 -6.358117992e-01 -6.358117992e-01 2.92 -2.043613836e+00 -2.043613836e+00 -1.172325523e+00 -1.172325523e+00 -2.099088882e+00 -2.099088882e+00 -7.613677521e-01 -7.613677521e-01 2.94 -2.052225905e+00 -2.052225905e+00 -1.255761380e+00 -1.255761380e+00 -2.081236055e+00 -2.081236055e+00 -8.752126065e-01 -8.752126065e-01 2.96 -2.055628212e+00 -2.055628212e+00 -1.329632101e+00 -1.329632101e+00 -2.061152352e+00 -2.061152352e+00 -9.779814981e-01 -9.779814981e-01 2.98 -2.054208459e+00 -2.054208459e+00 -1.394536901e+00 -1.394536901e+00 -2.039012451e+00 -2.039012451e+00 -1.070365574e+00 -1.070365574e+00 3.00 -2.048377136e+00 -2.048377136e+00 -1.451046634e+00 -1.451046634e+00 -2.014983402e+00 -2.014983402e+00 -1.153006748e+00 -1.153006748e+00 3.02 -2.038580392e+00 -2.038580392e+00 -1.499704817e+00 -1.499704817e+00 -1.989224847e+00 -1.989224847e+00 -1.226374128e+00 -1.226374128e+00 3.04 -2.025234468e+00 -2.025234468e+00 -1.541028677e+00 -1.541028677e+00 -1.961889269e+00 -1.961889269e+00 -1.291404288e+00 -1.291404288e+00 3.06 -2.009033048e+00 -2.009033048e+00 -1.575510080e+00 -1.575510080e+00 -1.933122167e+00 -1.933122167e+00 -1.348206007e+00 -1.348206007e+00 3.08 -1.990279629e+00 -1.990279629e+00 -1.603616491e+00 -1.603616491e+00 -1.903062299e+00 -1.903062299e+00 -1.397374527e+00 -1.397374527e+00 3.10 -1.969420210e+00 -1.969420210e+00 -1.625791850e+00 -1.625791850e+00 -1.871841863e+00 -1.871841863e+00 -1.439402856e+00 -1.439402856e+00 3.12 -1.946753786e+00 -1.946753786e+00 -1.642457391e+00 -1.642457391e+00 -1.839586690e+00 -1.839586690e+00 -1.474765932e+00 -1.474765932e+00 3.14 -1.922321713e+00 -1.922321713e+00 -1.654012467e+00 -1.654012467e+00 -1.806416450e+00 -1.806416450e+00 -1.503922973e+00 -1.503922973e+00 3.16 -1.896707976e+00 -1.896707976e+00 -1.660835271e+00 -1.660835271e+00 -1.772444829e+00 -1.772444829e+00 -1.527304276e+00 -1.527304276e+00 3.18 -1.869359554e+00 -1.869359554e+00 -1.663283571e+00 -1.663283571e+00 -1.737779703e+00 -1.737779703e+00 -1.545379914e+00 -1.545379914e+00 3.20 -1.840502105e+00 -1.840502105e+00 -1.661695384e+00 -1.661695384e+00 -1.702523334e+00 -1.702523334e+00 -1.558525083e+00 -1.558525083e+00 3.22 -1.810291153e+00 -1.810291153e+00 -1.656389605e+00 -1.656389605e+00 -1.666772529e+00 -1.666772529e+00 -1.567130611e+00 -1.567130611e+00 3.24 -1.778874266e+00 -1.778874266e+00 -1.647666593e+00 -1.647666593e+00 -1.630618810e+00 -1.630618810e+00 -1.571553441e+00 -1.571553441e+00 3.26 -1.746391313e+00 -1.746391313e+00 -1.635808764e+00 -1.635808764e+00 -1.594148585e+00 -1.594148585e+00 -1.572046513e+00 -1.572046513e+00 3.28 -1.712974698e+00 -1.712974698e+00 -1.621081108e+00 -1.621081108e+00 -1.557443298e+00 -1.557443298e+00 -1.569121695e+00 -1.569121695e+00 3.30 -1.678749595e+00 -1.678749595e+00 -1.603731748e+00 -1.603731748e+00 -1.520579589e+00 -1.520579589e+00 -1.562832002e+00 -1.562832002e+00 3.32 -1.643834209e+00 -1.643834209e+00 -1.583992475e+00 -1.583992475e+00 -1.483629469e+00 -1.483629469e+00 -1.553486822e+00 -1.553486822e+00 3.34 -1.608339959e+00 -1.608339959e+00 -1.562079314e+00 -1.562079314e+00 -1.446660431e+00 -1.446660431e+00 -1.541344770e+00 -1.541344770e+00 3.36 -1.572371711e+00 -1.572371711e+00 -1.538193157e+00 -1.538193157e+00 -1.409735611e+00 -1.409735611e+00 -1.526650257e+00 -1.526650257e+00 3.38 -1.536028021e+00 -1.536028021e+00 -1.512520539e+00 -1.512520539e+00 -1.372913952e+00 -1.372913952e+00 -1.509633984e+00 -1.509633984e+00 3.40 -1.499401312e+00 -1.499401312e+00 -1.485234552e+00 -1.485234552e+00 -1.336250313e+00 -1.336250313e+00 -1.490513402e+00 -1.490513402e+00 3.42 -1.462578078e+00 -1.462578078e+00 -1.456495981e+00 -1.456495981e+00 -1.299795603e+00 -1.299795603e+00 -1.469493126e+00 -1.469493126e+00 3.44 -1.425639093e+00 -1.425639093e+00 -1.426454798e+00 -1.426454798e+00 -1.263596927e+00 -1.263596927e+00 -1.446765381e+00 -1.446765381e+00 3.46 -1.388659611e+00 -1.388659611e+00 -1.395252045e+00 -1.395252045e+00 -1.227697710e+00 -1.227697710e+00 -1.422510408e+00 -1.422510408e+00 3.48 -1.351709525e+00 -1.351709525e+00 -1.363022044e+00 -1.363022044e+00 -1.192137806e+00 -1.192137806e+00 -1.396896792e+00 -1.396896792e+00 3.50 -1.314853568e+00 -1.314853568e+00 -1.329895130e+00 -1.329895130e+00 -1.156953622e+00 -1.156953622e+00 -1.370081834e+00 -1.370081834e+00 3.52 -1.278151475e+00 -1.278151475e+00 -1.296000555e+00 -1.296000555e+00 -1.122178231e+00 -1.122178231e+00 -1.342211866e+00 -1.342211866e+00 3.54 -1.241658162e+00 -1.241658162e+00 -1.261469493e+00 -1.261469493e+00 -1.087841487e+00 -1.087841487e+00 -1.313422538e+00 -1.313422538e+00 3.56 -1.205423879e+00 -1.205423879e+00 -1.226437686e+00 -1.226437686e+00 -1.053970119e+00 -1.053970119e+00 -1.283839084e+00 -1.283839084e+00 3.58 -1.169494373e+00 -1.169494373e+00 -1.191047381e+00 -1.191047381e+00 -1.020587844e+00 -1.020587844e+00 -1.253576565e+00 -1.253576565e+00 3.60 -1.133911019e+00 -1.133911019e+00 -1.155448216e+00 -1.155448216e+00 -9.877154431e-01 -9.877154431e-01 -1.222740060e+00 -1.222740060e+00 3.62 -1.098710990e+00 -1.098710990e+00 -1.119797086e+00 -1.119797086e+00 -9.553708761e-01 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-7.446903055e-01 -9.648479107e-01 -9.648479107e-01 3.78 -8.340831815e-01 -8.340831815e-01 -8.505458072e-01 -8.505458072e-01 -7.169019492e-01 -7.169019492e-01 -9.320202863e-01 -9.320202863e-01 3.80 -8.033737190e-01 -8.033737190e-01 -8.200416854e-01 -8.200416854e-01 -6.896887145e-01 -6.896887145e-01 -8.991648595e-01 -8.991648595e-01 3.82 -7.732149748e-01 -7.732149748e-01 -7.901582865e-01 -7.901582865e-01 -6.630444374e-01 -6.630444374e-01 -8.662938255e-01 -8.662938255e-01 3.84 -7.436057033e-01 -7.436057033e-01 -7.607003658e-01 -7.607003658e-01 -6.369609102e-01 -6.369609102e-01 -8.334153113e-01 -8.334153113e-01 3.86 -7.145418258e-01 -7.145418258e-01 -7.320770385e-01 -7.320770385e-01 -6.114279654e-01 -6.114279654e-01 -8.005354312e-01 -8.005354312e-01 3.88 -6.860165217e-01 -6.860165217e-01 -7.038035096e-01 -7.038035096e-01 -5.864335329e-01 -5.864335329e-01 -7.676608708e-01 -7.676608708e-01 3.90 -6.580203807e-01 -6.580203807e-01 -6.759549141e-01 -6.759549141e-01 -5.619637493e-01 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