add 2NN MEAM potential files for High-Entropy Alloys
This commit is contained in:
Axel Kohlmeyer
918
potentials/MoCoNiVFeAlCr_2nn.meam
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918
potentials/MoCoNiVFeAlCr_2nn.meam
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# DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x
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rc = 4.8
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delr = 0.1
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augt1 = 0
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erose_form = 2
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ialloy = 2
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zbl(1,1) = 0
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nn2(1,1) = 1
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rho0(1) = 1.000
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Ec(1,1) = 6.810
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re(1,1) = 2.7250
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alpha(1,1) = 5.83817808
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repuls(1,1) = 0.00
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attrac(1,1) = 0.00
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Cmin(1,1,1) = 0.82
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Cmax(1,1,1) = 2.50
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zbl(2,2) = 0
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nn2(2,2) = 1
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rho0(2) = 1.000
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Ec(2,2) = 4.410
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re(2,2) = 2.5000
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alpha(2,2) = 5.23561475
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repuls(2,2) = 0.00
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attrac(2,2) = 0.00
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Cmin(2,2,2) = 0.49
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Cmax(2,2,2) = 2.00
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zbl(3,3) = 0
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nn2(3,3) = 1
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rho0(3) = 1.000
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Ec(3,3) = 4.450
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re(3,3) = 2.4900
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alpha(3,3) = 5.08421758
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repuls(3,3) = 0.05
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attrac(3,3) = 0.05
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Cmin(3,3,3) = 0.81
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Cmax(3,3,3) = 2.80
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zbl(4,4) = 0
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nn2(4,4) = 1
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rho0(4) = 1.000
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Ec(4,4) = 5.300
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re(4,4) = 2.6250
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alpha(4,4) = 4.81370392
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repuls(4,4) = 0.00
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attrac(4,4) = 0.00
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Cmin(4,4,4) = 0.49
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Cmax(4,4,4) = 2.80
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zbl(5,5) = 0
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nn2(5,5) = 1
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rho0(5) = 1.000
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Ec(5,5) = 4.290
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re(5,5) = 2.4800
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alpha(5,5) = 5.15716154
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repuls(5,5) = 0.05
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attrac(5,5) = 0.05
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Cmin(5,5,5) = 0.36
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Cmax(5,5,5) = 2.80
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zbl(6,6) = 0
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nn2(6,6) = 1
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rho0(6) = 1.000
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Ec(6,6) = 3.360
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re(6,6) = 2.8600
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alpha(6,6) = 4.68559768
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repuls(6,6) = 0.05
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attrac(6,6) = 0.05
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Cmin(6,6,6) = 0.49
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Cmax(6,6,6) = 2.80
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zbl(7,7) = 0
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nn2(7,7) = 1
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rho0(7) = 1.000
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Ec(7,7) = 4.100
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re(7,7) = 2.4950
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alpha(7,7) = 5.58007164
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repuls(7,7) = 0.10
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attrac(7,7) = 0.02
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Cmin(7,7,7) = 0.71
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Cmax(7,7,7) = 2.80
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zbl(1,2) = 0
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nn2(1,2) = 1
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lattce(1,2) = 'b2'
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Ec(1,2) = 5.6550
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re(1,2) = 2.52000
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alpha(1,2) = 5.60086116
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repuls(1,2) = 0.0000
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attrac(1,2) = 0.0000
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Cmin(1,1,2) = 0.90
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Cmin(2,2,1) = 0.49
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Cmin(1,2,1) = 0.64
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Cmin(2,1,1) = 0.64
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Cmin(1,2,2) = 0.64
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Cmin(2,1,2) = 0.64
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Cmax(1,1,2) = 2.80
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Cmax(2,2,1) = 2.40
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Cmax(1,2,1) = 1.80
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Cmax(2,1,1) = 1.80
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Cmax(1,2,2) = 1.00
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Cmax(2,1,2) = 1.00
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zbl(1,3) = 0
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nn2(1,3) = 1
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lattce(1,3) = 'b2'
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Ec(1,3) = 5.6320
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re(1,3) = 2.55000
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alpha(1,3) = 5.58643786
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repuls(1,3) = 0.0250
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attrac(1,3) = 0.0250
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Cmin(1,1,3) = 0.32
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Cmin(3,3,1) = 1.01
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Cmin(1,3,1) = 1.76
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Cmin(3,1,1) = 1.76
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Cmin(1,3,3) = 0.81
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Cmin(3,1,3) = 0.81
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Cmax(1,1,3) = 2.70
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Cmax(3,3,1) = 1.85
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Cmax(1,3,1) = 2.65
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Cmax(3,1,1) = 2.65
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Cmax(1,3,3) = 2.65
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Cmax(3,1,3) = 2.65
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zbl(1,4) = 0
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nn2(1,4) = 1
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lattce(1,4) = 'b2'
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Ec(1,4) = 5.9850
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re(1,4) = 2.65480
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alpha(1,4) = 5.34338663
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repuls(1,4) = 0.0000
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attrac(1,4) = 0.0000
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Cmin(1,1,4) = 0.93
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Cmin(4,4,1) = 0.39
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Cmin(1,4,1) = 0.04
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Cmin(4,1,1) = 0.04
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Cmin(1,4,4) = 0.16
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Cmin(4,1,4) = 0.16
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Cmax(1,1,4) = 2.80
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Cmax(4,4,1) = 2.80
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Cmax(1,4,1) = 2.50
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Cmax(4,1,1) = 2.50
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Cmax(1,4,4) = 2.50
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Cmax(4,1,4) = 2.50
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zbl(1,5) = 0
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nn2(1,5) = 1
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lattce(1,5) = 'l12'
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Ec(1,5) = 6.0675
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re(1,5) = 2.74000
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alpha(1,5) = 5.87549822
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repuls(1,5) = 0.0125
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attrac(1,5) = 0.0125
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Cmin(1,1,5) = 0.64
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Cmin(5,5,1) = 0.36
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Cmin(1,5,1) = 0.57
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Cmin(5,1,1) = 0.57
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Cmin(1,5,5) = 0.57
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Cmin(5,1,5) = 0.57
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Cmax(1,1,5) = 2.80
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Cmax(5,5,1) = 2.80
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Cmax(1,5,1) = 2.80
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Cmax(5,1,1) = 2.80
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Cmax(1,5,5) = 2.80
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Cmax(5,1,5) = 2.80
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zbl(1,6) = 0
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nn2(1,6) = 1
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lattce(1,6) = 'b2'
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Ec(1,6) = 5.4800
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re(1,6) = 2.71450
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alpha(1,6) = 5.70174422
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repuls(1,6) = 0.0250
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attrac(1,6) = 0.0250
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Cmin(1,1,6) = 0.82
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Cmin(6,6,1) = 0.49
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Cmin(1,6,1) = 0.64
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Cmin(6,1,1) = 0.64
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Cmin(1,6,6) = 0.64
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Cmin(6,1,6) = 0.64
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Cmax(1,1,6) = 2.50
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Cmax(6,6,1) = 2.80
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Cmax(1,6,1) = 2.80
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Cmax(6,1,1) = 2.80
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Cmax(1,6,6) = 2.80
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Cmax(6,1,6) = 2.80
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zbl(1,7) = 0
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nn2(1,7) = 1
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lattce(1,7) = 'b2'
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Ec(1,7) = 5.4100
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re(1,7) = 2.61000
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alpha(1,7) = 5.68832966
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repuls(1,7) = 0.05
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attrac(1,7) = 0.01
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Cmin(1,1,7) = 0.82
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Cmin(7,7,1) = 0.71
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Cmin(1,7,1) = 0.76
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Cmin(7,1,1) = 0.76
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Cmin(1,7,7) = 0.76
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Cmin(7,1,7) = 0.76
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Cmax(1,1,7) = 2.50
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Cmax(7,7,1) = 2.80
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Cmax(1,7,1) = 2.65
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Cmax(7,1,1) = 2.65
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Cmax(1,7,7) = 2.65
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Cmax(7,1,7) = 2.65
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zbl(2,3) = 0
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nn2(2,3) = 1
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lattce(2,3) = 'b2'
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Ec(2,3) = 4.3100
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re(2,3) = 2.43000
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alpha(2,3) = 5.19486200
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repuls(2,3) = 0.0250
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attrac(2,3) = 0.0250
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Cmin(2,2,3) = 0.49
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Cmin(3,3,2) = 0.81
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Cmin(2,3,2) = 0.64
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Cmin(3,2,2) = 0.64
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Cmin(2,3,3) = 0.64
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Cmin(3,2,3) = 0.64
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Cmax(2,2,3) = 2.80
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Cmax(3,3,2) = 2.80
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Cmax(2,3,2) = 2.80
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Cmax(3,2,2) = 2.80
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Cmax(2,3,3) = 2.80
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Cmax(3,2,3) = 2.80
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zbl(2,4) = 0
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nn2(2,4) = 1
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lattce(2,4) = 'l12'
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Ec(2,4) = 4.7725
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re(2,4) = 2.51100
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alpha(2,4) = 4.94121413
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repuls(2,4) = 0.0000
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attrac(2,4) = 0.0000
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Cmin(2,2,4) = 0.14
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Cmin(4,4,2) = 1.20
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Cmin(2,4,2) = 0.20
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Cmin(4,2,2) = 0.20
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Cmin(2,4,4) = 0.49
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Cmin(4,2,4) = 0.49
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Cmax(2,2,4) = 2.80
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Cmax(4,4,2) = 2.80
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Cmax(2,4,2) = 1.96
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Cmax(4,2,2) = 1.96
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Cmax(2,4,4) = 2.80
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Cmax(4,2,4) = 2.80
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zbl(2,5) = 0
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nn2(2,5) = 1
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lattce(2,5) = 'b2'
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Ec(2,5) = 4.4400
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re(2,5) = 2.47270
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alpha(2,5) = 5.65470181
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repuls(2,5) = 0.0250
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attrac(2,5) = 0.0250
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Cmin(2,2,5) = 0.49
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Cmin(5,5,2) = 0.81
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Cmin(2,5,2) = 0.422500
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Cmin(5,2,2) = 0.422500
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Cmin(2,5,5) = 0.422500
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Cmin(5,2,5) = 0.422500
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Cmax(2,2,5) = 1.44
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Cmax(5,5,2) = 2.00
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Cmax(2,5,2) = 2.00
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Cmax(5,2,2) = 2.00
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Cmax(2,5,5) = 2.00
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Cmax(5,2,5) = 2.00
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zbl(2,6) = 0
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nn2(2,6) = 1
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lattce(2,6) = 'b2'
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Ec(2,6) = 4.4500
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re(2,6) = 2.47680
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alpha(2,6) = 4.89086013
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repuls(2,6) = 0.0250
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attrac(2,6) = 0.0250
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Cmin(2,2,6) = 0.49
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Cmin(6,6,2) = 1.10
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Cmin(2,6,2) = 0.490000
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Cmin(6,2,2) = 0.490000
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Cmin(2,6,6) = 0.490000
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Cmin(6,2,6) = 0.490000
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Cmax(2,2,6) = 2.00
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Cmax(6,6,2) = 2.80
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Cmax(2,6,2) = 2.80
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Cmax(6,2,2) = 2.80
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Cmax(2,6,6) = 2.80
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Cmax(6,2,6) = 2.80
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zbl(2,7) = 0
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nn2(2,7) = 1
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lattce(2,7) = 'b2'
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Ec(2,7) = 4.1750
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re(2,7) = 2.44000
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alpha(2,7) = 5.38091823
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repuls(2,7) = 0.0500
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attrac(2,7) = 0.0100
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Cmin(2,2,7) = 0.49
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Cmin(7,7,2) = 0.73
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Cmin(2,7,2) = 2.00
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Cmin(7,2,2) = 2.00
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Cmin(2,7,7) = 2.00
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Cmin(7,2,7) = 2.00
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Cmax(2,2,7) = 2.80
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Cmax(7,7,2) = 2.80
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Cmax(2,7,2) = 2.80
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Cmax(7,2,2) = 2.80
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Cmax(2,7,7) = 2.80
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Cmax(7,2,7) = 2.80
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zbl(3,4) = 0
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nn2(3,4) = 1
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lattce(3,4) = 'l12'
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Ec(3,4) = 4.7575
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re(3,4) = 2.54800
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alpha(3,4) = 5.32204421
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repuls(3,4) = 0.0375
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attrac(3,4) = 0.0375
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Cmin(3,3,4) = 0.81
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Cmin(4,4,3) = 1.00
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Cmin(3,4,3) = 1.00
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Cmin(4,3,3) = 1.00
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Cmin(3,4,4) = 1.00
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Cmin(4,3,4) = 1.00
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Cmax(3,3,4) = 2.80
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Cmax(4,4,3) = 1.44
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Cmax(3,4,3) = 1.44
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Cmax(4,3,3) = 1.44
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Cmax(3,4,4) = 1.44
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Cmax(4,3,4) = 1.44
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zbl(3,5) = 0
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nn2(3,5) = 1
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lattce(3,5) = 'l12'
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Ec(3,5) = 4.4960
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re(3,5) = 2.51300
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alpha(3,5) = 5.07820562
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repuls(3,5) = 0.0500
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attrac(3,5) = 0.0500
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Cmin(3,3,5) = 0.63
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Cmin(5,5,3) = 0.36
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Cmin(3,5,3) = 0.56
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Cmin(5,3,3) = 0.56
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Cmin(3,5,5) = 0.56
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Cmin(5,3,5) = 0.56
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Cmax(3,3,5) = 1.44
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Cmax(5,5,3) = 1.44
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Cmax(3,5,3) = 2.80
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Cmax(5,3,3) = 2.80
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Cmax(3,5,5) = 2.80
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Cmax(5,3,5) = 2.80
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zbl(3,6) = 0
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nn2(3,6) = 1
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lattce(3,6) = 'b2'
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Ec(3,6) = 4.5307
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re(3,6) = 2.49160
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alpha(3,6) = 4.82953835
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repuls(3,6) = 0.0500
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attrac(3,6) = 0.0500
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Cmin(3,3,6) = 1.60
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Cmin(6,6,3) = 0.49
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Cmin(3,6,3) = 0.640000
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Cmin(6,3,3) = 0.640000
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Cmin(3,6,6) = 0.640000
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Cmin(6,3,6) = 0.640000
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Cmax(3,3,6) = 2.80
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Cmax(6,6,3) = 2.80
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Cmax(3,6,3) = 1.44
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Cmax(6,3,3) = 1.44
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Cmax(3,6,6) = 2.80
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Cmax(6,3,6) = 2.80
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zbl(3,7) = 0
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nn2(3,7) = 1
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lattce(3,7) = 'l12'
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Ec(3,7) = 4.3425
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re(3,7) = 2.50500
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alpha(3,7) = 5.20198292
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repuls(3,7) = 0.0625
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attrac(3,7) = 0.0425
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Cmin(3,3,7) = 0.81
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Cmin(7,7,3) = 1.00
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Cmin(3,7,3) = 0.76
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Cmin(7,3,3) = 0.76
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Cmin(3,7,7) = 0.76
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Cmin(7,3,7) = 0.76
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Cmax(3,3,7) = 2.80
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Cmax(7,7,3) = 2.80
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Cmax(3,7,3) = 2.80
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Cmax(7,3,3) = 2.80
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Cmax(3,7,7) = 2.80
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Cmax(7,3,7) = 2.80
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zbl(4,5) = 0
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nn2(4,5) = 1
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lattce(4,5) = 'b2'
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Ec(4,5) = 4.9130
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re(4,5) = 2.52000
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alpha(4,5) = 4.82086228
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||||
repuls(4,5) = 0.0250
|
||||
attrac(4,5) = 0.0250
|
||||
Cmin(4,4,5) = 0.36
|
||||
Cmin(5,5,4) = 0.81
|
||||
Cmin(4,5,4) = 0.36
|
||||
Cmin(5,4,4) = 0.36
|
||||
Cmin(4,5,5) = 0.80
|
||||
Cmin(5,4,5) = 0.80
|
||||
Cmax(4,4,5) = 2.80
|
||||
Cmax(5,5,4) = 2.80
|
||||
Cmax(4,5,4) = 2.80
|
||||
Cmax(5,4,4) = 2.80
|
||||
Cmax(4,5,5) = 2.80
|
||||
Cmax(5,4,5) = 2.80
|
||||
zbl(4,6) = 0
|
||||
nn2(4,6) = 1
|
||||
lattce(4,6) = 'b1'
|
||||
Ec(4,6) = 3.9600
|
||||
re(4,6) = 2.67800
|
||||
alpha(4,6) = 5.67183077
|
||||
repuls(4,6) = 0.0250
|
||||
attrac(4,6) = 0.0250
|
||||
Cmin(4,4,6) = 0.49
|
||||
Cmin(6,6,4) = 0.36
|
||||
Cmin(4,6,4) = 0.25
|
||||
Cmin(6,4,4) = 0.25
|
||||
Cmin(4,6,6) = 0.49
|
||||
Cmin(6,4,6) = 0.49
|
||||
Cmax(4,4,6) = 2.80
|
||||
Cmax(6,6,4) = 2.80
|
||||
Cmax(4,6,4) = 2.80
|
||||
Cmax(6,4,4) = 2.80
|
||||
Cmax(4,6,6) = 2.80
|
||||
Cmax(6,4,6) = 2.80
|
||||
zbl(4,7) = 0
|
||||
nn2(4,7) = 1
|
||||
lattce(4,7) = 'b2'
|
||||
Ec(4,7) = 4.7300
|
||||
re(4,7) = 2.56000
|
||||
alpha(4,7) = 5.15933838
|
||||
repuls(4,7) = 0.05
|
||||
attrac(4,7) = 0.01
|
||||
Cmin(4,4,7) = 0.50
|
||||
Cmin(7,7,4) = 0.40
|
||||
Cmin(4,7,4) = 0.59
|
||||
Cmin(7,4,4) = 0.59
|
||||
Cmin(4,7,7) = 0.59
|
||||
Cmin(7,4,7) = 0.59
|
||||
Cmax(4,4,7) = 2.80
|
||||
Cmax(7,7,4) = 2.80
|
||||
Cmax(4,7,4) = 2.80
|
||||
Cmax(7,4,4) = 2.80
|
||||
Cmax(4,7,7) = 2.80
|
||||
Cmax(7,4,7) = 2.80
|
||||
zbl(5,6) = 0
|
||||
nn2(5,6) = 1
|
||||
lattce(5,6) = 'l12'
|
||||
Ec(5,6) = 4.2375
|
||||
re(5,6) = 2.59000
|
||||
alpha(5,6) = 4.93572094
|
||||
repuls(5,6) = 0.0500
|
||||
attrac(5,6) = 0.0500
|
||||
Cmin(5,5,6) = 0.36
|
||||
Cmin(6,6,5) = 1.21
|
||||
Cmin(5,6,5) = 1.00
|
||||
Cmin(6,5,5) = 1.00
|
||||
Cmin(5,6,6) = 0.422500
|
||||
Cmin(6,5,6) = 0.422500
|
||||
Cmax(5,5,6) = 2.80
|
||||
Cmax(6,6,5) = 2.80
|
||||
Cmax(5,6,5) = 2.80
|
||||
Cmax(6,5,5) = 2.80
|
||||
Cmax(5,6,6) = 2.80
|
||||
Cmax(6,5,6) = 2.80
|
||||
zbl(5,7) = 0
|
||||
nn2(5,7) = 1
|
||||
lattce(5,7) = 'b2'
|
||||
Ec(5,7) = 4.0980
|
||||
re(5,7) = 2.48750
|
||||
alpha(5,7) = 5.43004072
|
||||
repuls(5,7) = 0.0750
|
||||
attrac(5,7) = 0.0350
|
||||
Cmin(5,5,7) = 0.36
|
||||
Cmin(7,7,5) = 0.71
|
||||
Cmin(5,7,5) = 0.52
|
||||
Cmin(7,5,5) = 0.52
|
||||
Cmin(5,7,7) = 0.52
|
||||
Cmin(7,5,7) = 0.52
|
||||
Cmax(5,5,7) = 2.80
|
||||
Cmax(7,7,5) = 2.80
|
||||
Cmax(5,7,5) = 2.80
|
||||
Cmax(7,5,5) = 2.80
|
||||
Cmax(5,7,7) = 2.80
|
||||
Cmax(7,5,7) = 2.80
|
||||
zbl(6,7) = 0
|
||||
nn2(6,7) = 1
|
||||
lattce(6,7) = 'l12'
|
||||
Ec(6,7) = 3.6090
|
||||
re(6,7) = 2.72300
|
||||
alpha(6,7) = 5.02063218
|
||||
repuls(6,7) = 0.0625
|
||||
attrac(6,7) = 0.0425
|
||||
Cmin(6,6,7) = 2.18
|
||||
Cmin(7,7,6) = 1.60
|
||||
Cmin(6,7,6) = 0.77
|
||||
Cmin(7,6,6) = 0.77
|
||||
Cmin(6,7,7) = 2.70
|
||||
Cmin(7,6,7) = 2.70
|
||||
Cmax(6,6,7) = 3.73
|
||||
Cmax(7,7,6) = 2.94
|
||||
Cmax(6,7,6) = 2.40
|
||||
Cmax(7,6,6) = 2.40
|
||||
Cmax(6,7,7) = 3.19
|
||||
Cmax(7,6,7) = 3.19
|
||||
Cmin(1,2,3) = 0.72
|
||||
Cmin(2,1,3) = 0.72
|
||||
Cmin(1,3,2) = 0.72
|
||||
Cmin(3,1,2) = 0.72
|
||||
Cmin(2,3,1) = 0.73
|
||||
Cmin(3,2,1) = 0.73
|
||||
Cmax(1,2,3) = 1.73
|
||||
Cmax(2,1,3) = 1.73
|
||||
Cmax(1,3,2) = 1.73
|
||||
Cmax(3,1,2) = 1.73
|
||||
Cmax(2,3,1) = 2.12
|
||||
Cmax(3,2,1) = 2.12
|
||||
Cmin(1,2,4) = 0.36
|
||||
Cmin(2,1,4) = 0.36
|
||||
Cmin(1,4,2) = 0.36
|
||||
Cmin(4,1,2) = 0.36
|
||||
Cmin(2,4,1) = 0.44
|
||||
Cmin(4,2,1) = 0.44
|
||||
Cmax(1,2,4) = 1.67
|
||||
Cmax(2,1,4) = 1.67
|
||||
Cmax(1,4,2) = 1.67
|
||||
Cmax(4,1,2) = 1.67
|
||||
Cmax(2,4,1) = 2.60
|
||||
Cmax(4,2,1) = 2.60
|
||||
Cmin(1,2,5) = 0.60
|
||||
Cmin(2,1,5) = 0.60
|
||||
Cmin(1,5,2) = 0.60
|
||||
Cmin(5,1,2) = 0.60
|
||||
Cmin(2,5,1) = 0.42
|
||||
Cmin(5,2,1) = 0.42
|
||||
Cmax(1,2,5) = 1.79
|
||||
Cmax(2,1,5) = 1.79
|
||||
Cmax(1,5,2) = 1.79
|
||||
Cmax(5,1,2) = 1.79
|
||||
Cmax(2,5,1) = 2.60
|
||||
Cmax(5,2,1) = 2.60
|
||||
Cmin(1,2,6) = 0.64
|
||||
Cmin(2,1,6) = 0.64
|
||||
Cmin(1,6,2) = 0.56
|
||||
Cmin(6,1,2) = 0.56
|
||||
Cmin(2,6,1) = 0.56
|
||||
Cmin(6,2,1) = 0.56
|
||||
Cmax(1,2,6) = 2.24
|
||||
Cmax(2,1,6) = 2.24
|
||||
Cmax(1,6,2) = 2.80
|
||||
Cmax(6,1,2) = 2.80
|
||||
Cmax(2,6,1) = 2.80
|
||||
Cmax(6,2,1) = 2.80
|
||||
Cmin(1,2,7) = 1.23
|
||||
Cmin(2,1,7) = 1.23
|
||||
Cmin(1,7,2) = 0.81
|
||||
Cmin(7,1,2) = 0.81
|
||||
Cmin(2,7,1) = 1.23
|
||||
Cmin(7,2,1) = 1.23
|
||||
Cmax(1,2,7) = 2.27
|
||||
Cmax(2,1,7) = 2.27
|
||||
Cmax(1,7,2) = 2.80
|
||||
Cmax(7,1,2) = 2.80
|
||||
Cmax(2,7,1) = 2.27
|
||||
Cmax(7,2,1) = 2.27
|
||||
Cmin(1,3,4) = 0.42
|
||||
Cmin(3,1,4) = 0.42
|
||||
Cmin(1,4,3) = 0.42
|
||||
Cmin(4,1,3) = 0.42
|
||||
Cmin(3,4,1) = 0.66
|
||||
Cmin(4,3,1) = 0.66
|
||||
Cmax(1,3,4) = 2.57
|
||||
Cmax(3,1,4) = 2.57
|
||||
Cmax(1,4,3) = 2.57
|
||||
Cmax(4,1,3) = 2.57
|
||||
Cmax(3,4,1) = 2.30
|
||||
Cmax(4,3,1) = 2.30
|
||||
Cmin(1,3,5) = 0.68
|
||||
Cmin(3,1,5) = 0.68
|
||||
Cmin(1,5,3) = 0.68
|
||||
Cmin(5,1,3) = 0.68
|
||||
Cmin(3,5,1) = 0.64
|
||||
Cmin(5,3,1) = 0.64
|
||||
Cmax(1,3,5) = 2.72
|
||||
Cmax(3,1,5) = 2.72
|
||||
Cmax(1,5,3) = 2.72
|
||||
Cmax(5,1,3) = 2.72
|
||||
Cmax(3,5,1) = 2.30
|
||||
Cmax(5,3,1) = 2.30
|
||||
Cmin(1,3,6) = 1.18
|
||||
Cmin(3,1,6) = 1.18
|
||||
Cmin(1,6,3) = 0.64
|
||||
Cmin(6,1,3) = 0.64
|
||||
Cmin(3,6,1) = 0.64
|
||||
Cmin(6,3,1) = 0.64
|
||||
Cmax(1,3,6) = 2.65
|
||||
Cmax(3,1,6) = 2.65
|
||||
Cmax(1,6,3) = 2.06
|
||||
Cmax(6,1,3) = 2.06
|
||||
Cmax(3,6,1) = 2.06
|
||||
Cmax(6,3,1) = 2.06
|
||||
Cmin(1,3,7) = 1.21
|
||||
Cmin(3,1,7) = 1.21
|
||||
Cmin(1,7,3) = 0.61
|
||||
Cmin(7,1,3) = 0.61
|
||||
Cmin(3,7,1) = 1.21
|
||||
Cmin(7,3,1) = 1.21
|
||||
Cmax(1,3,7) = 2.72
|
||||
Cmax(3,1,7) = 2.72
|
||||
Cmax(1,7,3) = 2.75
|
||||
Cmax(7,1,3) = 2.75
|
||||
Cmax(3,7,1) = 2.72
|
||||
Cmax(7,3,1) = 2.72
|
||||
Cmin(1,4,5) = 0.33
|
||||
Cmin(4,1,5) = 0.33
|
||||
Cmin(1,5,4) = 0.33
|
||||
Cmin(5,1,4) = 0.33
|
||||
Cmin(4,5,1) = 0.37
|
||||
Cmin(5,4,1) = 0.37
|
||||
Cmax(1,4,5) = 2.65
|
||||
Cmax(4,1,5) = 2.65
|
||||
Cmax(1,5,4) = 2.65
|
||||
Cmax(5,1,4) = 2.65
|
||||
Cmax(4,5,1) = 2.80
|
||||
Cmax(5,4,1) = 2.80
|
||||
Cmin(1,4,6) = 0.64
|
||||
Cmin(4,1,6) = 0.64
|
||||
Cmin(1,6,4) = 0.42
|
||||
Cmin(6,1,4) = 0.42
|
||||
Cmin(4,6,1) = 0.42
|
||||
Cmin(6,4,1) = 0.42
|
||||
Cmax(1,4,6) = 2.65
|
||||
Cmax(4,1,6) = 2.65
|
||||
Cmax(1,6,4) = 2.80
|
||||
Cmax(6,1,4) = 2.80
|
||||
Cmax(4,6,1) = 2.80
|
||||
Cmax(6,4,1) = 2.80
|
||||
Cmin(1,4,7) = 0.23
|
||||
Cmin(4,1,7) = 0.23
|
||||
Cmin(1,7,4) = 0.64
|
||||
Cmin(7,1,4) = 0.64
|
||||
Cmin(4,7,1) = 0.23
|
||||
Cmin(7,4,1) = 0.23
|
||||
Cmax(1,4,7) = 2.65
|
||||
Cmax(4,1,7) = 2.65
|
||||
Cmax(1,7,4) = 2.80
|
||||
Cmax(7,1,4) = 2.80
|
||||
Cmax(4,7,1) = 2.65
|
||||
Cmax(7,4,1) = 2.65
|
||||
Cmin(1,5,6) = 0.57
|
||||
Cmin(5,1,6) = 0.57
|
||||
Cmin(1,6,5) = 0.81
|
||||
Cmin(6,1,5) = 0.81
|
||||
Cmin(5,6,1) = 0.81
|
||||
Cmin(6,5,1) = 0.81
|
||||
Cmax(1,5,6) = 2.65
|
||||
Cmax(5,1,6) = 2.65
|
||||
Cmax(1,6,5) = 2.80
|
||||
Cmax(6,1,5) = 2.80
|
||||
Cmax(5,6,1) = 2.80
|
||||
Cmax(6,5,1) = 2.80
|
||||
Cmin(1,5,7) = 0.54
|
||||
Cmin(5,1,7) = 0.54
|
||||
Cmin(1,7,5) = 0.67
|
||||
Cmin(7,1,5) = 0.67
|
||||
Cmin(5,7,1) = 0.54
|
||||
Cmin(7,5,1) = 0.54
|
||||
Cmax(1,5,7) = 2.80
|
||||
Cmax(5,1,7) = 2.80
|
||||
Cmax(1,7,5) = 2.80
|
||||
Cmax(7,1,5) = 2.80
|
||||
Cmax(5,7,1) = 2.80
|
||||
Cmax(7,5,1) = 2.80
|
||||
Cmin(1,6,7) = 1.49
|
||||
Cmin(6,1,7) = 1.49
|
||||
Cmin(1,7,6) = 1.18
|
||||
Cmin(7,1,6) = 1.18
|
||||
Cmin(6,7,1) = 1.49
|
||||
Cmin(7,6,1) = 1.49
|
||||
Cmax(1,6,7) = 2.99
|
||||
Cmax(6,1,7) = 2.99
|
||||
Cmax(1,7,6) = 2.72
|
||||
Cmax(7,1,6) = 2.72
|
||||
Cmax(6,7,1) = 2.99
|
||||
Cmax(7,6,1) = 2.99
|
||||
Cmin(2,3,4) = 0.41
|
||||
Cmin(3,2,4) = 0.41
|
||||
Cmin(2,4,3) = 0.52
|
||||
Cmin(4,2,3) = 0.52
|
||||
Cmin(3,4,2) = 0.52
|
||||
Cmin(4,3,2) = 0.52
|
||||
Cmax(2,3,4) = 2.80
|
||||
Cmax(3,2,4) = 2.80
|
||||
Cmax(2,4,3) = 1.69
|
||||
Cmax(4,2,3) = 1.69
|
||||
Cmax(3,4,2) = 1.69
|
||||
Cmax(4,3,2) = 1.69
|
||||
Cmin(2,3,5) = 0.56
|
||||
Cmin(3,2,5) = 0.56
|
||||
Cmin(2,5,3) = 0.49
|
||||
Cmin(5,2,3) = 0.49
|
||||
Cmin(3,5,2) = 0.49
|
||||
Cmin(5,3,2) = 0.49
|
||||
Cmax(2,3,5) = 1.44
|
||||
Cmax(3,2,5) = 1.44
|
||||
Cmax(2,5,3) = 2.38
|
||||
Cmax(5,2,3) = 2.38
|
||||
Cmax(3,5,2) = 2.38
|
||||
Cmax(5,3,2) = 2.38
|
||||
Cmin(2,3,6) = 0.97
|
||||
Cmin(3,2,6) = 0.97
|
||||
Cmin(2,6,3) = 0.56
|
||||
Cmin(6,2,3) = 0.56
|
||||
Cmin(3,6,2) = 0.56
|
||||
Cmin(6,3,2) = 0.56
|
||||
Cmax(2,3,6) = 2.38
|
||||
Cmax(3,2,6) = 2.38
|
||||
Cmax(2,6,3) = 2.06
|
||||
Cmax(6,2,3) = 2.06
|
||||
Cmax(3,6,2) = 2.06
|
||||
Cmax(6,3,2) = 2.06
|
||||
Cmin(2,3,7) = 0.64
|
||||
Cmin(3,2,7) = 0.64
|
||||
Cmin(2,7,3) = 1.31
|
||||
Cmin(7,2,3) = 1.31
|
||||
Cmin(3,7,2) = 1.31
|
||||
Cmin(7,3,2) = 1.31
|
||||
Cmax(2,3,7) = 2.80
|
||||
Cmax(3,2,7) = 2.80
|
||||
Cmax(2,7,3) = 2.80
|
||||
Cmax(7,2,3) = 2.80
|
||||
Cmax(3,7,2) = 2.80
|
||||
Cmax(7,3,2) = 2.80
|
||||
Cmin(2,4,5) = 0.46
|
||||
Cmin(4,2,5) = 0.46
|
||||
Cmin(2,5,4) = 0.46
|
||||
Cmin(5,2,4) = 0.46
|
||||
Cmin(4,5,2) = 1.00
|
||||
Cmin(5,4,2) = 1.00
|
||||
Cmax(2,4,5) = 2.38
|
||||
Cmax(4,2,5) = 2.38
|
||||
Cmax(2,5,4) = 2.38
|
||||
Cmax(5,2,4) = 2.38
|
||||
Cmax(4,5,2) = 2.38
|
||||
Cmax(5,4,2) = 2.38
|
||||
Cmin(2,4,6) = 0.49
|
||||
Cmin(4,2,6) = 0.49
|
||||
Cmin(2,6,4) = 0.36
|
||||
Cmin(6,2,4) = 0.36
|
||||
Cmin(4,6,2) = 0.36
|
||||
Cmin(6,4,2) = 0.36
|
||||
Cmax(2,4,6) = 2.38
|
||||
Cmax(4,2,6) = 2.38
|
||||
Cmax(2,6,4) = 2.80
|
||||
Cmax(6,2,4) = 2.80
|
||||
Cmax(4,6,2) = 2.80
|
||||
Cmax(6,4,2) = 2.80
|
||||
Cmin(2,4,7) = 1.12
|
||||
Cmin(4,2,7) = 1.12
|
||||
Cmin(2,7,4) = 1.12
|
||||
Cmin(7,2,4) = 1.12
|
||||
Cmin(4,7,2) = 0.95
|
||||
Cmin(7,4,2) = 0.95
|
||||
Cmax(2,4,7) = 2.80
|
||||
Cmax(4,2,7) = 2.80
|
||||
Cmax(2,7,4) = 2.80
|
||||
Cmax(7,2,4) = 2.80
|
||||
Cmax(4,7,2) = 2.80
|
||||
Cmax(7,4,2) = 2.80
|
||||
Cmin(2,5,6) = 0.42
|
||||
Cmin(5,2,6) = 0.42
|
||||
Cmin(2,6,5) = 0.72
|
||||
Cmin(6,2,5) = 0.72
|
||||
Cmin(5,6,2) = 0.72
|
||||
Cmin(6,5,2) = 0.72
|
||||
Cmax(2,5,6) = 2.38
|
||||
Cmax(5,2,6) = 2.38
|
||||
Cmax(2,6,5) = 2.80
|
||||
Cmax(6,2,5) = 2.80
|
||||
Cmax(5,6,2) = 2.80
|
||||
Cmax(6,5,2) = 2.80
|
||||
Cmin(2,5,7) = 1.07
|
||||
Cmin(5,2,7) = 1.07
|
||||
Cmin(2,7,5) = 1.07
|
||||
Cmin(7,2,5) = 1.07
|
||||
Cmin(5,7,2) = 0.77
|
||||
Cmin(7,5,2) = 0.77
|
||||
Cmax(2,5,7) = 2.38
|
||||
Cmax(5,2,7) = 2.38
|
||||
Cmax(2,7,5) = 2.38
|
||||
Cmax(7,2,5) = 2.38
|
||||
Cmax(5,7,2) = 2.38
|
||||
Cmax(7,5,2) = 2.38
|
||||
Cmin(2,6,7) = 1.37
|
||||
Cmin(6,2,7) = 1.37
|
||||
Cmin(2,7,6) = 0.97
|
||||
Cmin(7,2,6) = 0.97
|
||||
Cmin(6,7,2) = 1.37
|
||||
Cmin(7,6,2) = 1.37
|
||||
Cmax(2,6,7) = 2.99
|
||||
Cmax(6,2,7) = 2.99
|
||||
Cmax(2,7,6) = 2.45
|
||||
Cmax(7,2,6) = 2.45
|
||||
Cmax(6,7,2) = 2.99
|
||||
Cmax(7,6,2) = 2.99
|
||||
Cmin(3,4,5) = 0.76
|
||||
Cmin(4,3,5) = 0.76
|
||||
Cmin(3,5,4) = 0.76
|
||||
Cmin(5,3,4) = 0.76
|
||||
Cmin(4,5,3) = 0.64
|
||||
Cmin(5,4,3) = 0.64
|
||||
Cmax(3,4,5) = 2.06
|
||||
Cmax(4,3,5) = 2.06
|
||||
Cmax(3,5,4) = 2.06
|
||||
Cmax(5,3,4) = 2.06
|
||||
Cmax(4,5,3) = 1.44
|
||||
Cmax(5,4,3) = 1.44
|
||||
Cmin(3,4,6) = 0.97
|
||||
Cmin(4,3,6) = 0.97
|
||||
Cmin(3,6,4) = 0.42
|
||||
Cmin(6,3,4) = 0.42
|
||||
Cmin(4,6,3) = 0.42
|
||||
Cmin(6,4,3) = 0.42
|
||||
Cmax(3,4,6) = 2.80
|
||||
Cmax(4,3,6) = 2.80
|
||||
Cmax(3,6,4) = 2.06
|
||||
Cmax(6,3,4) = 2.06
|
||||
Cmax(4,6,3) = 2.06
|
||||
Cmax(6,4,3) = 2.06
|
||||
Cmin(3,4,7) = 0.88
|
||||
Cmin(4,3,7) = 0.88
|
||||
Cmin(3,7,4) = 0.88
|
||||
Cmin(7,3,4) = 0.88
|
||||
Cmin(4,7,3) = 1.00
|
||||
Cmin(7,4,3) = 1.00
|
||||
Cmax(3,4,7) = 2.06
|
||||
Cmax(4,3,7) = 2.06
|
||||
Cmax(3,7,4) = 2.06
|
||||
Cmax(7,3,4) = 2.06
|
||||
Cmax(4,7,3) = 2.06
|
||||
Cmax(7,4,3) = 2.06
|
||||
Cmin(3,5,6) = 0.87
|
||||
Cmin(5,3,6) = 0.87
|
||||
Cmin(3,6,5) = 0.81
|
||||
Cmin(6,3,5) = 0.81
|
||||
Cmin(5,6,3) = 0.81
|
||||
Cmin(6,5,3) = 0.81
|
||||
Cmax(3,5,6) = 2.80
|
||||
Cmax(5,3,6) = 2.80
|
||||
Cmax(3,6,5) = 2.06
|
||||
Cmax(6,3,5) = 2.06
|
||||
Cmax(5,6,3) = 2.06
|
||||
Cmax(6,5,3) = 2.06
|
||||
Cmin(3,5,7) = 0.66
|
||||
Cmin(5,3,7) = 0.66
|
||||
Cmin(3,7,5) = 0.66
|
||||
Cmin(7,3,5) = 0.66
|
||||
Cmin(5,7,3) = 0.64
|
||||
Cmin(7,5,3) = 0.64
|
||||
Cmax(3,5,7) = 2.80
|
||||
Cmax(5,3,7) = 2.80
|
||||
Cmax(3,7,5) = 2.80
|
||||
Cmax(7,3,5) = 2.80
|
||||
Cmax(5,7,3) = 2.06
|
||||
Cmax(7,5,3) = 2.06
|
||||
Cmin(3,6,7) = 1.49
|
||||
Cmin(6,3,7) = 1.49
|
||||
Cmin(3,7,6) = 1.60
|
||||
Cmin(7,3,6) = 1.60
|
||||
Cmin(6,7,3) = 1.49
|
||||
Cmin(7,6,3) = 1.49
|
||||
Cmax(3,6,7) = 2.23
|
||||
Cmax(6,3,7) = 2.23
|
||||
Cmax(3,7,6) = 2.87
|
||||
Cmax(7,3,6) = 2.87
|
||||
Cmax(6,7,3) = 2.23
|
||||
Cmax(7,6,3) = 2.23
|
||||
Cmin(4,5,6) = 0.42
|
||||
Cmin(5,4,6) = 0.42
|
||||
Cmin(4,6,5) = 0.56
|
||||
Cmin(6,4,5) = 0.56
|
||||
Cmin(5,6,4) = 0.56
|
||||
Cmin(6,5,4) = 0.56
|
||||
Cmax(4,5,6) = 2.80
|
||||
Cmax(5,4,6) = 2.80
|
||||
Cmax(4,6,5) = 2.80
|
||||
Cmax(6,4,5) = 2.80
|
||||
Cmax(5,6,4) = 2.80
|
||||
Cmax(6,5,4) = 2.80
|
||||
Cmin(4,5,7) = 0.69
|
||||
Cmin(5,4,7) = 0.69
|
||||
Cmin(4,7,5) = 0.69
|
||||
Cmin(7,4,5) = 0.69
|
||||
Cmin(5,7,4) = 0.59
|
||||
Cmin(7,5,4) = 0.59
|
||||
Cmax(4,5,7) = 2.80
|
||||
Cmax(5,4,7) = 2.80
|
||||
Cmax(4,7,5) = 2.80
|
||||
Cmax(7,4,5) = 2.80
|
||||
Cmax(5,7,4) = 2.80
|
||||
Cmax(7,5,4) = 2.80
|
||||
Cmin(4,6,7) = 1.15
|
||||
Cmin(6,4,7) = 1.15
|
||||
Cmin(4,7,6) = 0.97
|
||||
Cmin(7,4,6) = 0.97
|
||||
Cmin(6,7,4) = 1.15
|
||||
Cmin(7,6,4) = 1.15
|
||||
Cmax(4,6,7) = 2.99
|
||||
Cmax(6,4,7) = 2.99
|
||||
Cmax(4,7,6) = 2.87
|
||||
Cmax(7,4,6) = 2.87
|
||||
Cmax(6,7,4) = 2.99
|
||||
Cmax(7,6,4) = 2.99
|
||||
Cmin(5,6,7) = 1.75
|
||||
Cmin(6,5,7) = 1.75
|
||||
Cmin(5,7,6) = 0.87
|
||||
Cmin(7,5,6) = 0.87
|
||||
Cmin(6,7,5) = 1.75
|
||||
Cmin(7,6,5) = 1.75
|
||||
Cmax(5,6,7) = 2.99
|
||||
Cmax(6,5,7) = 2.99
|
||||
Cmax(5,7,6) = 2.87
|
||||
Cmax(7,5,6) = 2.87
|
||||
Cmax(6,7,5) = 2.99
|
||||
Cmax(7,6,5) = 2.99
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992)
|
||||
# DATE: 2012-06-29 UNITS: metal CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992)
|
||||
# meam data from vax files fcc,bcc,dia 11/4/92
|
||||
# elt lat z ielement atwt
|
||||
# alpha b0 b1 b2 b3 alat esub asub
|
||||
|
||||
25
potentials/library_2nn.meam
Normal file
25
potentials/library_2nn.meam
Normal file
@ -0,0 +1,25 @@
|
||||
# DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x
|
||||
# elt lat z ielement atwt
|
||||
# alpha b0 b1 b2 b3 alat esub asub
|
||||
# t0 t1 t2 t3 rozero ibar
|
||||
'Mo' 'bcc' 8 1 89.9600
|
||||
5.8381780760 5.950 9.000 3.000 1.000 3.1465589671 6.810 0.610
|
||||
1.00 2.000 7.750 -7.000 1.000 3
|
||||
'Co' 'hcp' 12 1 58.9330
|
||||
5.2356147485 3.500 0.000 0.000 4.000 2.5000000000 4.410 0.900
|
||||
1.00 3.000 5.000 -1.000 1.000 3
|
||||
'Ni' 'fcc' 12 1 58.6900
|
||||
5.0842175782 2.560 1.500 6.000 1.500 3.5213917703 4.450 0.940
|
||||
1.00 3.100 1.800 4.360 1.000 3
|
||||
'V' 'bcc' 8 1 50.9420
|
||||
4.8137039168 4.740 1.000 2.500 1.000 3.0310889132 5.300 0.730
|
||||
1.00 3.300 3.200 -2.000 1.000 3
|
||||
'Fe' 'bcc' 8 1 55.8470
|
||||
5.1571615396 4.150 1.000 1.000 1.000 2.8636573352 4.290 0.560
|
||||
1.00 2.600 1.800 -7.200 1.000 3
|
||||
'Al' 'fcc' 12 1 26.9820
|
||||
4.6855976824 3.200 2.600 6.000 2.600 4.0446507884 3.360 1.160
|
||||
1.00 3.050 0.510 7.750 1.000 3
|
||||
'Cr' 'bcc' 8 1 51.9600
|
||||
5.5800716432 6.490 1.000 6.000 1.000 2.8809778433 4.100 0.520
|
||||
1.00 2.000 6.800 -8.000 1.000 3
|
||||
Reference in New Issue
Block a user