# [alpha, p, q, A, dzeta, ro in bulk, Z (# neigh), cutoff ]# cutoff=ro+0.18*sqrt(2)*ro #pure metal Co #Co-Co=[ 0.5, 9.21000000, 2.97500000, 0.17821769, 1.86943884, 2.50000000, 8, 3.13639609] #in pure Co, [Ecov, mass]=[ 4.45000000 59.00000000] #pure metal Ni Ni-Ni=[ 0.5, 11.34000000, 2.27000000, 0.09579273, 1.56236560, 2.49000000, 8, 3.12385050] #in pure Ni, [Ecov, mass]=[ 4.46000000 59.00000000] #pure metal Cu Cu-Cu=[ 0.5, 10.55000000, 2.43000000, 0.08937635, 1.27988042, 2.56000000, 8, 3.21166959] #in pure Cu, [Ecov, mass]=[ 3.50000000 64.00000000] #pure metal Rh Rh-Rh=[ 0.5, 13.31000000, 3.15000000, 0.15070080, 2.14106801, 2.69000000, 8, 3.37476219] #in pure Rh, [Ecov, mass]=[ 5.74000000 103.00000000] #pure metal Pd Pd-Pd=[ 0.5, 11.00000000, 3.79400000, 0.17149304, 1.70187321, 2.75064538, 8, 300.45084536] #in pure Pd, [Ecov, mass]=[ 3.89000000 106.00000000] #pure metal Ag #Ag-Ag=[ 0.5, 10.85000000, 3.18000000, 0.10308870, 1.18954346, 2.89000000, 8, 3.62567387] #in pure Ag, [Ecov, mass]=[ 2.95000000 108.00000000] #pure metal Ir Ir-Ir=[ 0.5, 14.70000000, 3.39000000, 0.17603435, 2.57820458, 2.71000000, 8, 3.39985336] #in pure Ir, [Ecov, mass]=[ 6.95000000 192.00000000] #pure metal Pt Pt-Pt=[ 0.5, 10.71000000, 3.84500000, 0.27442823, 2.62094603, 2.77000000, 8, 3.47512686] #in pure Pt, [Ecov, mass]=[ 5.86000000 195.00000000] #pure metal Au Au-Au=[ 0.5, 10.13900000, 4.03300000, 0.20957066, 1.81527640, 2.88500000, 8, 3.61940108] #in pure Au, [Ecov, mass]=[ 3.81000000 197.00000000] #Co-Ni bimetalic alloy Co-Ni=[ 0.5, 9.21000000, 2.97500000, 0.17821769, 1.86943884, 2.49500000, 8, 3.13012329] #in Co-Ni bimetalic alloy #Co-Cu bimetalic alloy Co-Cu=[ 0.5, 9.21000000, 2.97500000, 0.17821769, 1.86943884, 2.53000000, 8, 3.17403284] #in Co-Cu bimetalic alloy #Co-Rh bimetalic alloy Co-Rh=[ 0.5, 9.21000000, 2.97500000, 0.17821769, 1.86943884, 2.59500000, 8, 3.25557914] #in Co-Rh bimetalic alloy #Co-Pd bimetalic alloy Co-Pd=[ 0.5, 9.21000000, 2.97500000, 0.17821769, 1.86943884, 2.62532269, 8, 3.29362072] #in Co-Pd bimetalic alloy #Co-Ag bimetalic alloy, IF YOU WANT TO USE POTENTIAL FOR THIS ALLOY YOU MUST COMENT THE ABOVE DEFFINED at1-at1 OR at2-at2 POTENTIAL Co-Co=[ 0.5, 9.21000000, 2.97500000, 0.17570000, 1.84300000, 2.50000000, 8, 3.13639609] #in Co-Ag bimetalic alloy Ag-Ag=[ 0.5, 10.79000000, 3.19000000, 0.10430000, 1.19400000, 2.89000000, 8, 3.62567387] #in Co-Ag bimetalic alloy Co-Ag=[ 0.5, 10.00100000, 3.08500000, 0.14440000, 1.47760000, 2.69500000, 8, 3.38103498] #in Co-Ag bimetalic alloy #Co-Ir bimetalic alloy Co-Ir=[ 0.5, 9.21000000, 2.97500000, 0.17821769, 1.86943884, 2.60500000, 8, 3.26812472] #in Co-Ir bimetalic alloy #Co-Pt bimetalic alloy, IF YOU WANT TO USE POTENTIAL FOR THIS ALLOY YOU MUST COMENT THE ABOVE DEFFINED at1-at1 OR at2-at2 POTENTIAL Co-Co=[ 0.5, 8.80000000, 2.96000000, 0.18882280, 1.90663608, 2.50000000, 8, 3.13639609] #in Co-Pt bimetalic alloy Pt-Pt=[ 0.5, 11.14000000, 3.68000000, 0.24241403, 2.50600596, 2.77000000, 8, 3.47512686] #in Co-Pt bimetalic alloy Co-Pt=[ 0.5, 9.97000000, 3.32000000, 0.24470541, 2.38476503, 2.63500000, 8, 3.30576147] #in Co-Pt bimetalic alloy #Co-Au bimetalic alloy Co-Au=[ 0.5, 9.21000000, 2.97500000, 0.17821769, 1.86943884, 2.69250000, 8, 3.37789858] #in Co-Au bimetalic alloy #Ni-Co bimetalic alloy Ni-Co=[ 0.5, 11.34000000, 2.27000000, 0.09579273, 1.56236560, 2.49500000, 8, 3.13012329] #in Ni-Co bimetalic alloy #Ni-Cu bimetalic alloy Ni-Cu=[ 0.5, 11.34000000, 2.27000000, 0.09579273, 1.56236560, 2.52500000, 8, 3.16776005] #in Ni-Cu bimetalic alloy #Ni-Rh bimetalic alloy Ni-Rh=[ 0.5, 11.34000000, 2.27000000, 0.09579273, 1.56236560, 2.59000000, 8, 3.24930634] #in Ni-Rh bimetalic alloy #Ni-Pd bimetalic alloy Ni-Pd=[ 0.5, 11.34000000, 2.27000000, 0.09579273, 1.56236560, 2.62032269, 8, 3.28734793] #in Ni-Pd bimetalic alloy #Ni-Ag bimetalic alloy Ni-Ag=[ 0.5, 11.09500000, 2.72500000, 0.09600000, 1.34000000, 2.69000000, 8, 3.37476219] #in Ni-Ag bimetalic alloy #Ni-Ir bimetalic alloy Ni-Ir=[ 0.5, 11.34000000, 2.27000000, 0.09579273, 1.56236560, 2.60000000, 8, 3.26185193] #in Ni-Ir bimetalic alloy #Ni-Pt bimetalic alloy Ni-Pt=[ 0.5, 11.34000000, 2.27000000, 0.09579273, 1.56236560, 2.63000000, 8, 3.29948868] #in Ni-Pt bimetalic alloy #Ni-Au bimetalic alloy Ni-Au=[ 0.5, 11.34000000, 2.27000000, 0.09579273, 1.56236560, 2.68750000, 8, 3.37162579] #in Ni-Au bimetalic alloy #Cu-Co bimetalic alloy Cu-Co=[ 0.5, 10.55000000, 2.43000000, 0.08937635, 1.27988042, 2.53000000, 8, 3.17403284] #in Cu-Co bimetalic alloy #Cu-Ni bimetalic alloy Cu-Ni=[ 0.5, 10.55000000, 2.43000000, 0.08937635, 1.27988042, 2.52500000, 8, 3.16776005] #in Cu-Ni bimetalic alloy #Cu-Rh bimetalic alloy Cu-Rh=[ 0.5, 10.55000000, 2.43000000, 0.08937635, 1.27988042, 2.62500000, 8, 3.29321589] #in Cu-Rh bimetalic alloy #Cu-Pd bimetalic alloy Cu-Pd=[ 0.5, 10.55000000, 2.43000000, 0.08937635, 1.27988042, 2.65532269, 8, 3.33125748] #in Cu-Pd bimetalic alloy #Cu-Ag bimetalic alloy Cu-Ag=[ 0.5, 10.70000000, 2.80500000, 0.09774830, 1.22746000, 2.72500000, 8, 3.41867173] #in Cu-Ag bimetalic alloy #Cu-Ir bimetalic alloy Cu-Ir=[ 0.5, 10.55000000, 2.43000000, 0.08937635, 1.27988042, 2.63500000, 8, 3.30576147] #in Cu-Ir bimetalic alloy #Cu-Pt bimetalic alloy Cu-Pt=[ 0.5, 10.55000000, 2.43000000, 0.08937635, 1.27988042, 2.66500000, 8, 3.34339823] #in Cu-Pt bimetalic alloy #Cu-Au bimetalic alloy, IF YOU WANT TO USE POTENTIAL FOR THIS ALLOY YOU MUST COMENT THE ABOVE DEFFINED at1-at1 OR at2-at2 POTENTIAL Cu-Cu=[ 0.5, 10.96000000, 2.27000000, 0.08550000, 1.22400000, 2.56000000, 8, 3.21166959] #in Cu-Au bimetalic alloy Cu-Au=[ 0.5, 11.05000000, 3.04800000, 0.15400000, 1.56050003, 2.72250000, 8, 3.41553534] #in Cu-Au bimetalic alloy #Rh-Co bimetalic alloy Rh-Co=[ 0.5, 13.31000000, 3.15000000, 0.15070080, 2.14106801, 2.59500000, 8, 3.25557914] #in Rh-Co bimetalic alloy #Rh-Ni bimetalic alloy Rh-Ni=[ 0.5, 13.31000000, 3.15000000, 0.15070080, 2.14106801, 2.59000000, 8, 3.24930634] #in Rh-Ni bimetalic alloy #Rh-Cu bimetalic alloy Rh-Cu=[ 0.5, 13.31000000, 3.15000000, 0.15070080, 2.14106801, 2.62500000, 8, 3.29321589] #in Rh-Cu bimetalic alloy #Rh-Pd bimetalic alloy Rh-Pd=[ 0.5, 13.31000000, 3.15000000, 0.15070080, 2.14106801, 2.72032269, 8, 3.41280377] #in Rh-Pd bimetalic alloy #Rh-Ag bimetalic alloy Rh-Ag=[ 0.5, 13.31000000, 3.15000000, 0.15070080, 2.14106801, 2.79000000, 8, 3.50021803] #in Rh-Ag bimetalic alloy #Rh-Ir bimetalic alloy Rh-Ir=[ 0.5, 13.31000000, 3.15000000, 0.15070080, 2.14106801, 2.70000000, 8, 3.38730777] #in Rh-Ir bimetalic alloy #Rh-Pt bimetalic alloy Rh-Pt=[ 0.5, 13.31000000, 3.15000000, 0.15070080, 2.14106801, 2.73000000, 8, 3.42494453] #in Rh-Pt bimetalic alloy #Rh-Au bimetalic alloy Rh-Au=[ 0.5, 13.31000000, 3.15000000, 0.15070080, 2.14106801, 2.78750000, 8, 3.49708164] #in Rh-Au bimetalic alloy #Pd-Co bimetalic alloy Pd-Co=[ 0.5, 11.00000000, 3.79400000, 0.17149304, 1.70187321, 2.62532269, 8, 3.29362072] #in Pd-Co bimetalic alloy #Pd-Ni bimetalic alloy Pd-Ni=[ 0.5, 11.00000000, 3.79400000, 0.17149304, 1.70187321, 2.62032269, 8, 3.28734793] #in Pd-Ni bimetalic alloy #Pd-Cu bimetalic alloy Pd-Cu=[ 0.5, 11.00000000, 3.79400000, 0.17149304, 1.70187321, 2.65532269, 8, 3.33125748] #in Pd-Cu bimetalic alloy #Pd-Rh bimetalic alloy Pd-Rh=[ 0.5, 11.00000000, 3.79400000, 0.17149304, 1.70187321, 2.72032269, 8, 3.41280377] #in Pd-Rh bimetalic alloy #Pd-Ag bimetalic alloy Ag-Ag=[ 0.5, 10.79000000, 3.19000000, 0.10433191, 1.19401903, 2.89000000, 8, 3.62567387] #in Pd-Ag bimetalic alloy Pd-Ag=[ 0.5, 10.89500000, 3.49200000, 0.16069328, 1.55969300, 2.82032269, 8, 3.53825962] #in Pd-Ag bimetalic alloy #Pd-Ir bimetalic alloy Pd-Ir=[ 0.5, 11.00000000, 3.79400000, 0.17149304, 1.70187321, 2.73032269, 8, 3.42534936] #in Pd-Ir bimetalic alloy #Pd-Pt bimetalic alloy Pd-Pt=[ 0.5, 11.00000000, 3.79400000, 0.17149304, 1.70187321, 2.76032269, 8, 3.46298611] #in Pd-Pt bimetalic alloy #Pd-Au bimetalic alloy Pd-Au=[ 0.5, 11.00000000, 3.79400000, 0.17149304, 1.70187321, 2.81782269, 8, 3.53512322] #in Pd-Au bimetalic alloy #Ag-Co bimetalic alloy, IF YOU WANT TO USE POTENTIAL FOR THIS ALLOY YOU MUST COMENT THE ABOVE DEFFINED at1-at1 OR at2-at2 POTENTIAL Ag-Ag=[ 0.5, 10.79000000, 3.19000000, 0.10430000, 1.19400000, 2.89000000, 8, 3.62567387] #in Ag-Co bimetalic alloy Co-Co=[ 0.5, 9.21000000, 2.97500000, 0.17570000, 1.84300000, 2.50000000, 8, 3.13639609] #in Ag-Co bimetalic alloy Ag-Co=[ 0.5, 10.00100000, 3.08500000, 0.14440000, 1.47760000, 2.69500000, 8, 3.38103498] #in Ag-Co bimetalic alloy #Ag-Ni bimetalic alloy Ag-Ni=[ 0.5, 11.09500000, 2.72500000, 0.09600000, 1.34000000, 2.69000000, 8, 3.37476219] #in Ag-Ni bimetalic alloy #Ag-Cu bimetalic alloy Ag-Cu=[ 0.5, 10.70000000, 2.80500000, 0.09774830, 1.22746000, 2.72500000, 8, 3.41867173] #in Ag-Cu bimetalic alloy #Ag-Rh bimetalic alloy Ag-Rh=[ 0.5, 10.85000000, 3.18000000, 0.10308870, 1.18954346, 2.79000000, 8, 3.50021803] #in Ag-Rh bimetalic alloy #Ag-Pd bimetalic alloy, IF YOU WANT TO USE POTENTIAL FOR THIS ALLOY YOU MUST COMENT THE ABOVE DEFFINED at1-at1 OR at2-at2 POTENTIAL Ag-Ag=[ 0.5, 10.79000000, 3.19000000, 0.10433191, 1.19401903, 2.89000000, 8, 3.62567387] #in Ag-Pd bimetalic alloy Ag-Pd=[ 0.5, 10.89500000, 3.49200000, 0.16069328, 1.55969300, 2.82032269, 8, 3.53825962] #in Ag-Pd bimetalic alloy #Ag-Ir bimetalic alloy Ag-Ir=[ 0.5, 10.85000000, 3.18000000, 0.10308870, 1.18954346, 2.80000000, 8, 3.51276362] #in Ag-Ir bimetalic alloy #Ag-Pt bimetalic alloy Ag-Pt=[ 0.5, 10.85000000, 3.18000000, 0.10308870, 1.18954346, 2.83000000, 8, 3.55040037] #in Ag-Pt bimetalic alloy #Ag-Au bimetalic alloy, IF YOU WANT TO USE POTENTIAL FOR THIS ALLOY YOU MUST COMENT THE ABOVE DEFFINED at1-at1 OR at2-at2 POTENTIAL Ag-Ag=[ 0.5, 10.85000000, 3.18000000, 0.10310000, 1.18950000, 2.89210000, 8, 3.62830845] #in Ag-Au bimetalic alloy Ag-Au=[ 0.5, 10.49400000, 3.60700000, 0.14880000, 1.48740000, 2.88855000, 8, 3.62385477] #in Ag-Au bimetalic alloy #Ir-Co bimetalic alloy Ir-Co=[ 0.5, 14.70000000, 3.39000000, 0.17603435, 2.57820458, 2.60500000, 8, 3.26812472] #in Ir-Co bimetalic alloy #Ir-Ni bimetalic alloy Ir-Ni=[ 0.5, 14.70000000, 3.39000000, 0.17603435, 2.57820458, 2.60000000, 8, 3.26185193] #in Ir-Ni bimetalic alloy #Ir-Cu bimetalic alloy Ir-Cu=[ 0.5, 14.70000000, 3.39000000, 0.17603435, 2.57820458, 2.63500000, 8, 3.30576147] #in Ir-Cu bimetalic alloy #Ir-Rh bimetalic alloy Ir-Rh=[ 0.5, 14.70000000, 3.39000000, 0.17603435, 2.57820458, 2.70000000, 8, 3.38730777] #in Ir-Rh bimetalic alloy #Ir-Pd bimetalic alloy Ir-Pd=[ 0.5, 14.70000000, 3.39000000, 0.17603435, 2.57820458, 2.73032269, 8, 3.42534936] #in Ir-Pd bimetalic alloy #Ir-Ag bimetalic alloy Ir-Ag=[ 0.5, 14.70000000, 3.39000000, 0.17603435, 2.57820458, 2.80000000, 8, 3.51276362] #in Ir-Ag bimetalic alloy #Ir-Pt bimetalic alloy Ir-Pt=[ 0.5, 14.70000000, 3.39000000, 0.17603435, 2.57820458, 2.74000000, 8, 3.43749011] #in Ir-Pt bimetalic alloy #Ir-Au bimetalic alloy Ir-Au=[ 0.5, 14.70000000, 3.39000000, 0.17603435, 2.57820458, 2.79750000, 8, 3.50962722] #in Ir-Au bimetalic alloy #Pt-Co bimetalic alloy, IF YOU WANT TO USE POTENTIAL FOR THIS ALLOY YOU MUST COMENT THE ABOVE DEFFINED at1-at1 OR at2-at2 POTENTIAL Pt-Pt=[ 0.5, 11.14000000, 3.68000000, 0.24241403, 2.50600596, 2.77000000, 8, 3.47512686] #in Pt-Co bimetalic alloy Co-Co=[ 0.5, 8.80000000, 2.96000000, 0.18882280, 1.90663608, 2.50000000, 8, 3.13639609] #in Pt-Co bimetalic alloy Pt-Co=[ 0.5, 9.97000000, 3.32000000, 0.24470541, 2.38476503, 2.63500000, 8, 3.30576147] #in Pt-Co bimetalic alloy #Pt-Ni bimetalic alloy Pt-Ni=[ 0.5, 10.71000000, 3.84500000, 0.27442823, 2.62094603, 2.63000000, 8, 3.29948868] #in Pt-Ni bimetalic alloy #Pt-Cu bimetalic alloy Pt-Cu=[ 0.5, 10.71000000, 3.84500000, 0.27442823, 2.62094603, 2.66500000, 8, 3.34339823] #in Pt-Cu bimetalic alloy #Pt-Rh bimetalic alloy Pt-Rh=[ 0.5, 10.71000000, 3.84500000, 0.27442823, 2.62094603, 2.73000000, 8, 3.42494453] #in Pt-Rh bimetalic alloy #Pt-Pd bimetalic alloy Pt-Pd=[ 0.5, 10.71000000, 3.84500000, 0.27442823, 2.62094603, 2.76032269, 8, 3.46298611] #in Pt-Pd bimetalic alloy #Pt-Ag bimetalic alloy Pt-Ag=[ 0.5, 10.71000000, 3.84500000, 0.27442823, 2.62094603, 2.83000000, 8, 3.55040037] #in Pt-Ag bimetalic alloy #Pt-Ir bimetalic alloy Pt-Ir=[ 0.5, 10.71000000, 3.84500000, 0.27442823, 2.62094603, 2.74000000, 8, 3.43749011] #in Pt-Ir bimetalic alloy #Pt-Au bimetalic alloy Pt-Au=[ 0.5, 10.71000000, 3.84500000, 0.27442823, 2.62094603, 2.82750000, 8, 3.54726397] #in Pt-Au bimetalic alloy #Au-Co bimetalic alloy Au-Co=[ 0.5, 10.13900000, 4.03300000, 0.20957066, 1.81527640, 2.69250000, 8, 3.37789858] #in Au-Co bimetalic alloy #Au-Ni bimetalic alloy Au-Ni=[ 0.5, 10.13900000, 4.03300000, 0.20957066, 1.81527640, 2.68750000, 8, 3.37162579] #in Au-Ni bimetalic alloy #Au-Cu bimetalic alloy, IF YOU WANT TO USE POTENTIAL FOR THIS ALLOY YOU MUST COMENT THE ABOVE DEFFINED at1-at1 OR at2-at2 POTENTIAL Cu-Cu=[ 0.5, 10.96000000, 2.27000000, 0.08550000, 1.22400000, 2.56000000, 8, 3.21166959] #in Au-Cu bimetalic alloy Au-Cu=[ 0.5, 11.05000000, 3.04800000, 0.15400000, 1.56050003, 2.72250000, 8, 3.41553534] #in Au-Cu bimetalic alloy #Au-Rh bimetalic alloy Au-Rh=[ 0.5, 10.13900000, 4.03300000, 0.20957066, 1.81527640, 2.78750000, 8, 3.49708164] #in Au-Rh bimetalic alloy #Au-Pd bimetalic alloy Au-Pd=[ 0.5, 10.13900000, 4.03300000, 0.20957066, 1.81527640, 2.81782269, 8, 3.53512322] #in Au-Pd bimetalic alloy #Au-Ag bimetalic alloy, IF YOU WANT TO USE POTENTIAL FOR THIS ALLOY YOU MUST COMENT THE ABOVE DEFFINED at1-at1 OR at2-at2 POTENTIAL Ag-Ag=[ 0.5, 10.85000000, 3.18000000, 0.10310000, 1.18950000, 2.89210000, 8, 3.62830845] #in Au-Ag bimetalic alloy Au-Ag=[ 0.5, 10.49400000, 3.60700000, 0.14880000, 1.48740000, 2.88855000, 8, 3.62385477] #in Au-Ag bimetalic alloy #Au-Ir bimetalic alloy Au-Ir=[ 0.5, 10.13900000, 4.03300000, 0.20957066, 1.81527640, 2.79750000, 8, 3.50962722] #in Au-Ir bimetalic alloy #Au-Pt bimetalic alloy Au-Pt=[ 0.5, 10.13900000, 4.03300000, 0.20957066, 1.81527640, 2.82750000, 8, 3.54726397] #in Au-Pt bimetalic alloy