data.zip
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data
plots
Plot_Evac+Emig_C1.py
6.7 kB
Plot_Evac_A1py
4.3 kB
Plot_stability.py
3.9 kB
README
130 Bytes
RelaxedStructure.png
960.5 kB
VacancyFormationEnergy_A1.pdf
302.9 kB
VacancyStability.pdf
137.2 kB
Vacancy_F+M_C1.pdf
459.2 kB
ViewStructure.ovito
48.2 kB
Vizualization.ovito
74.6 kB
plot_data
6Cu_17Vac.in
10.6 kB
6Cu_17Vac.out
2.6 MB
6Cu_NoVac.in
10.6 kB
6Cu_NoVac.out
1.8 MB
AlN_5x5x3.in
14.1 kB
AlN_5x5x3.out
1.1 MB
AlN_InterfaceEnergy_17A_k=gamma.in
14.1 kB
AlN_InterfaceEnergy_17A_k=gamma.out
3.0 MB
Cu_pop_k=gamma.in
16.4 kB
Cu_pop_k=gamma.out
5.5 MB
Cu_vc-relax_k=gamma.in
16.5 kB
Cu_vc-relax_k=gamma.out
1.5 MB
System_DataAnalysis_Al.txt
1.8 kB
System_DataAnalysis_Al2.txt
1.8 kB
System_DataAnalysis_Al3.txt
1.8 kB
System_DataAnalysis_N2.txt
1.8 kB
System_DataAnalysis_N2_215-194.txt
1.9 kB
System_DataAnalysis_N3.txt
1.8 kB
System_DataAnalysis_Nterm.txt
1.9 kB
System_DataAnalysis_Nterm_180-180.txt
1.2 kB
System_DataAnalysis_Nterm_180.txt
1.2 kB
System_DataAnalysis_Nterm_215-194-194.txt
1.2 kB
System_DataAnalysis_Nterm_215-194.txt
1.2 kB
System_DataAnalysis_Nterm_215-203-200-186.txt
1.1 kB
System_DataAnalysis_Nterm_215-203-200-195.txt
1.1 kB
System_DataAnalysis_Nterm_215-203-200-196.txt
1.1 kB
System_DataAnalysis_Nterm_215-203-200-206.txt
1.1 kB
System_DataAnalysis_Nterm_215-203-200.txt
1.2 kB
System_DataAnalysis_Nterm_215-203.txt
1.2 kB
System_DataAnalysis_Nterm_215.txt
1.2 kB
System_DataAnalysis_Nterm_Andrej.txt
899 Bytes
barriers.dat
2.7 kB
vacancy_formation_energies
Al-terminated
.ipynb_checkpoints
6Cu3AlN_vc-relax_k=gamma-checkpoint.out
12.7 MB
run_Al-terminated-checkpoint.ipynb
4.2 kB
6Cu3AlN_full-relax_k=gamma.out
5.0 MB
6Cu3AlN_vc-relax_k=gamma.in
24.5 kB
6Cu3AlN_vc-relax_k=gamma.out
12.7 MB
Evac_Al-term.png
803.7 kB
Evac_Al-terminated.png
680.5 kB
Evac_Al-terminated.py
1.8 kB
Evac_Distribution.txt
481 Bytes
System_DataAnalysis.txt
1.8 kB
Vizualization_Relaxed.ovito
50.4 kB
dump_Evac_Al-terminated.0
6.5 kB
id=0
.ipynb_checkpoints
6Cu3AlN_id=0-checkpoint.out
4.0 MB
6Cu3AlN_id=0.in
24.4 kB
6Cu3AlN_id=0.out
4.0 MB
6Cu3AlN_id=0_script.sh
534 Bytes
id=1
6Cu3AlN_id=1.in
24.4 kB
6Cu3AlN_id=1.out
5.1 MB
6Cu3AlN_id=1_script.sh
534 Bytes
id=10
6Cu3AlN_id=10.in
24.4 kB
6Cu3AlN_id=10.out
5.1 MB
6Cu3AlN_id=10_script.sh
538 Bytes
id=11
6Cu3AlN_id=11.in
24.4 kB
6Cu3AlN_id=11.out
5.1 MB
6Cu3AlN_id=11_script.sh
538 Bytes
id=12
6Cu3AlN_id=12.in
24.4 kB
6Cu3AlN_id=12.out
5.1 MB
6Cu3AlN_id=12_script.sh
538 Bytes
id=13
6Cu3AlN_id=13.in
24.4 kB
6Cu3AlN_id=13.out
5.1 MB
6Cu3AlN_id=13_script.sh
538 Bytes
id=14
6Cu3AlN_id=14.in
24.4 kB
6Cu3AlN_id=14.out
5.1 MB
6Cu3AlN_id=14_script.sh
538 Bytes
id=15
6Cu3AlN_id=15.in
24.4 kB
6Cu3AlN_id=15.out
5.1 MB
6Cu3AlN_id=15_script.sh
538 Bytes
id=16
6Cu3AlN_id=16.in
24.4 kB
6Cu3AlN_id=16.out
5.1 MB
6Cu3AlN_id=16_script.sh
538 Bytes
id=17
6Cu3AlN_id=17.in
24.4 kB
6Cu3AlN_id=17.out
5.1 MB
6Cu3AlN_id=17_script.sh
538 Bytes
id=18
6Cu3AlN_id=18.in
24.4 kB
6Cu3AlN_id=18.out
5.1 MB
6Cu3AlN_id=18_script.sh
538 Bytes
id=19
6Cu3AlN_id=19.in
24.4 kB
6Cu3AlN_id=19.out
5.1 MB
6Cu3AlN_id=19_script.sh
538 Bytes
id=2
6Cu3AlN_id=2.in
24.4 kB
6Cu3AlN_id=2.out
4.7 MB
6Cu3AlN_id=2_script.sh
534 Bytes
id=20
6Cu3AlN_id=20.in
24.4 kB
6Cu3AlN_id=20.out
5.1 MB
6Cu3AlN_id=20_script.sh
538 Bytes
id=21
6Cu3AlN_id=21.in
24.4 kB
6Cu3AlN_id=21.out
5.1 MB
6Cu3AlN_id=21_script.sh
538 Bytes
id=22
6Cu3AlN_id=22.in
24.4 kB
6Cu3AlN_id=22.out
5.1 MB
6Cu3AlN_id=22_script.sh
538 Bytes
id=23
6Cu3AlN_id=23.in
24.4 kB
6Cu3AlN_id=23.out
5.1 MB
6Cu3AlN_id=23_script.sh
538 Bytes
id=24
6Cu3AlN_id=24.in
24.4 kB
6Cu3AlN_id=24.out
5.1 MB
6Cu3AlN_id=24_script.sh
538 Bytes
id=25
6Cu3AlN_id=25.in
24.4 kB
6Cu3AlN_id=25.out
5.1 MB
6Cu3AlN_id=25_script.sh
538 Bytes
id=26
6Cu3AlN_id=26.in
24.4 kB
6Cu3AlN_id=26.out
4.7 MB
6Cu3AlN_id=26_script.sh
538 Bytes
id=27
6Cu3AlN_id=27.in
24.4 kB
6Cu3AlN_id=27.out
6.7 MB
6Cu3AlN_id=27_script.sh
538 Bytes
id=28
6Cu3AlN_id=28.in
24.4 kB
6Cu3AlN_id=28.out
5.1 MB
6Cu3AlN_id=28_script.sh
538 Bytes
id=29
.ipynb_checkpoints
6Cu3AlN_id=29-checkpoint.out
4.7 MB
6Cu3AlN_id=29.in
24.4 kB
6Cu3AlN_id=29.out
4.7 MB
6Cu3AlN_id=29_script.sh
538 Bytes
id=3
6Cu3AlN_id=3.in
24.4 kB
6Cu3AlN_id=3.out
5.1 MB
6Cu3AlN_id=3_script.sh
534 Bytes
id=30
6Cu3AlN_id=30.in
24.4 kB
6Cu3AlN_id=30.out
6.7 MB
6Cu3AlN_id=30_script.sh
538 Bytes
id=31
6Cu3AlN_id=31.in
24.4 kB
6Cu3AlN_id=31.out
5.9 MB
6Cu3AlN_id=31_script.sh
538 Bytes
id=32
6Cu3AlN_id=32.in
24.4 kB
6Cu3AlN_id=32.out
6.7 MB
6Cu3AlN_id=32_script.sh
538 Bytes
id=33
6Cu3AlN_id=33.in
24.4 kB
6Cu3AlN_id=33.out
6.7 MB
6Cu3AlN_id=33_script.sh
538 Bytes
id=34
6Cu3AlN_id=34.in
24.4 kB
6Cu3AlN_id=34.out
6.7 MB
6Cu3AlN_id=34_script.sh
538 Bytes
id=35
6Cu3AlN_id=35.in
24.4 kB
6Cu3AlN_id=35.out
4.7 MB
6Cu3AlN_id=35_script.sh
538 Bytes
id=4
6Cu3AlN_id=4.in
24.4 kB
6Cu3AlN_id=4.out
5.1 MB
6Cu3AlN_id=4_script.sh
534 Bytes
id=5
6Cu3AlN_id=5.in
24.4 kB
6Cu3AlN_id=5.out
5.1 MB
6Cu3AlN_id=5_script.sh
534 Bytes
id=6
6Cu3AlN_id=6.in
24.4 kB
6Cu3AlN_id=6.out
5.1 MB
6Cu3AlN_id=6_script.sh
534 Bytes
id=7
6Cu3AlN_id=7.in
24.4 kB
6Cu3AlN_id=7.out
5.1 MB
6Cu3AlN_id=7_script.sh
534 Bytes
id=8
6Cu3AlN_id=8.in
24.4 kB
6Cu3AlN_id=8.out
5.1 MB
6Cu3AlN_id=8_script.sh
534 Bytes
id=9
6Cu3AlN_id=9.in
24.4 kB
6Cu3AlN_id=9.out
5.1 MB
6Cu3AlN_id=9_script.sh
534 Bytes
run_Al-terminated.ipynb
8.0 kB
Al2-terminated
.ipynb_checkpoints
run_Al2-terminated-checkpoint.ipynb
8.4 kB
6Cu3AlN_full-relax_k=gamma.out
5.0 MB
6Cu3AlN_vc-relax_k=gamma.out
12.7 MB
Evac_Al2-terminated.py
1.9 kB
System_DataAnalysis.txt
1.8 kB
dump_Evac_N2-terminated.0
9.2 kB
id=36
6Cu3AlN_id=36.in
24.4 kB
6Cu3AlN_id=36.out
3.2 MB
6Cu3AlN_id=36_script.sh
537 Bytes
id=37
6Cu3AlN_id=37.in
24.4 kB
6Cu3AlN_id=37.out
3.6 MB
6Cu3AlN_id=37_script.sh
537 Bytes
id=38
6Cu3AlN_id=38.in
24.4 kB
6Cu3AlN_id=38.out
3.6 MB
6Cu3AlN_id=38_script.sh
537 Bytes
id=39
6Cu3AlN_id=39.in
24.4 kB
6Cu3AlN_id=39.out
2.8 MB
6Cu3AlN_id=39_script.sh
537 Bytes
id=40
6Cu3AlN_id=40.in
24.4 kB
6Cu3AlN_id=40.out
2.8 MB
6Cu3AlN_id=40_script.sh
537 Bytes
id=41
6Cu3AlN_id=41.in
24.4 kB
6Cu3AlN_id=41.out
2.8 MB
6Cu3AlN_id=41_script.sh
537 Bytes
id=42
6Cu3AlN_id=42.in
24.4 kB
6Cu3AlN_id=42.out
2.8 MB
6Cu3AlN_id=42_script.sh
537 Bytes
id=43
6Cu3AlN_id=43.in
24.4 kB
6Cu3AlN_id=43.out
2.8 MB
6Cu3AlN_id=43_script.sh
537 Bytes
id=44
6Cu3AlN_id=44.in
24.4 kB
6Cu3AlN_id=44.out
2.8 MB
6Cu3AlN_id=44_script.sh
537 Bytes
id=45
6Cu3AlN_id=45.in
24.4 kB
6Cu3AlN_id=45.out
2.8 MB
6Cu3AlN_id=45_script.sh
537 Bytes
id=46
6Cu3AlN_id=46.in
24.4 kB
6Cu3AlN_id=46.out
3.6 MB
6Cu3AlN_id=46_script.sh
537 Bytes
id=47
6Cu3AlN_id=47.in
24.4 kB
6Cu3AlN_id=47_script.sh
537 Bytes
id=48
6Cu3AlN_id=48.in
24.4 kB
6Cu3AlN_id=48.out
2.8 MB
6Cu3AlN_id=48_script.sh
537 Bytes
id=49
6Cu3AlN_id=49.in
24.4 kB
6Cu3AlN_id=49.out
2.8 MB
6Cu3AlN_id=49_script.sh
537 Bytes
id=50
6Cu3AlN_id=50.in
24.4 kB
6Cu3AlN_id=50.out
3.6 MB
6Cu3AlN_id=50_script.sh
537 Bytes
id=51
6Cu3AlN_id=51.in
24.4 kB
6Cu3AlN_id=51.out
3.2 MB
6Cu3AlN_id=51_script.sh
537 Bytes
id=52
6Cu3AlN_id=52.in
24.4 kB
6Cu3AlN_id=52.out
3.2 MB
6Cu3AlN_id=52_script.sh
537 Bytes
id=53
6Cu3AlN_id=53.in
24.4 kB
6Cu3AlN_id=53.out
2.8 MB
6Cu3AlN_id=53_script.sh
537 Bytes
id=54
6Cu3AlN_id=54.in
24.4 kB
6Cu3AlN_id=54.out
2.8 MB
6Cu3AlN_id=54_script.sh
537 Bytes
id=55
6Cu3AlN_id=55.in
24.4 kB
6Cu3AlN_id=55.out
3.6 MB
6Cu3AlN_id=55_script.sh
537 Bytes
id=56
6Cu3AlN_id=56.in
24.4 kB
6Cu3AlN_id=56.out
3.2 MB
6Cu3AlN_id=56_script.sh
537 Bytes
id=57
6Cu3AlN_id=57.in
24.4 kB
6Cu3AlN_id=57.out
4.0 MB
6Cu3AlN_id=57_script.sh
537 Bytes
id=58
6Cu3AlN_id=58.in
24.4 kB
6Cu3AlN_id=58.out
4.0 MB
6Cu3AlN_id=58_script.sh
537 Bytes
id=59
6Cu3AlN_id=59.in
24.4 kB
6Cu3AlN_id=59.out
3.2 MB
6Cu3AlN_id=59_script.sh
537 Bytes
id=60
6Cu3AlN_id=60.in
24.4 kB
6Cu3AlN_id=60.out
4.0 MB
6Cu3AlN_id=60_script.sh
537 Bytes
id=61
6Cu3AlN_id=61.in
24.4 kB
6Cu3AlN_id=61.out
4.4 MB
6Cu3AlN_id=61_script.sh
537 Bytes
id=62
6Cu3AlN_id=62.in
24.4 kB
6Cu3AlN_id=62.out
4.0 MB
6Cu3AlN_id=62_script.sh
537 Bytes
id=63
6Cu3AlN_id=63.in
24.4 kB
6Cu3AlN_id=63.out
4.0 MB
6Cu3AlN_id=63_script.sh
537 Bytes
id=64
6Cu3AlN_id=64.in
24.4 kB
6Cu3AlN_id=64.out
4.4 MB
6Cu3AlN_id=64_script.sh
537 Bytes
id=65
6Cu3AlN_id=65.in
24.4 kB
6Cu3AlN_id=65.out
4.0 MB
6Cu3AlN_id=65_script.sh
537 Bytes
id=66
6Cu3AlN_id=66.in
24.4 kB
6Cu3AlN_id=66.out
3.6 MB
6Cu3AlN_id=66_script.sh
537 Bytes
id=67
6Cu3AlN_id=67.in
24.4 kB
6Cu3AlN_id=67.out
4.8 MB
6Cu3AlN_id=67_script.sh
537 Bytes
id=68
6Cu3AlN_id=68.in
24.4 kB
6Cu3AlN_id=68.out
3.2 MB
6Cu3AlN_id=68_script.sh
537 Bytes
id=69
6Cu3AlN_id=69.in
24.4 kB
6Cu3AlN_id=69_script.sh
537 Bytes
id=70
6Cu3AlN_id=70.in
24.4 kB
6Cu3AlN_id=70.out
4.0 MB
6Cu3AlN_id=70_script.sh
537 Bytes
id=71
6Cu3AlN_id=71.in
24.4 kB
6Cu3AlN_id=71.out
4.4 MB
6Cu3AlN_id=71_script.sh
537 Bytes
run_Al2-terminated.ipynb
8.5 kB
Al3-terminated
.ipynb_checkpoints
run_Al2-terminated-checkpoint.ipynb
8.8 kB
6Cu3AlN_full-relax_k=gamma.out
5.0 MB
6Cu3AlN_vc-relax_k=gamma.out
12.7 MB
Evac_Al3-terminated.py
1.8 kB
System_DataAnalysis.txt
1.8 kB
dump_Evac_N2-terminated.0
9.2 kB
id=100
.ipynb_checkpoints
6Cu3AlN_id=100-checkpoint.out
3.6 MB
6Cu3AlN_id=100.in
24.4 kB
6Cu3AlN_id=100.out
3.6 MB
6Cu3AlN_id=100_script.sh
541 Bytes
id=101
6Cu3AlN_id=101.in
24.4 kB
6Cu3AlN_id=101.out
3.2 MB
6Cu3AlN_id=101_script.sh
541 Bytes
id=102
.ipynb_checkpoints
6Cu3AlN_id=102-checkpoint.out
92.3 kB
6Cu3AlN_id=102.in
24.4 kB
6Cu3AlN_id=102.out
3.2 MB
6Cu3AlN_id=102_script.sh
541 Bytes
id=103
6Cu3AlN_id=103.in
24.4 kB
6Cu3AlN_id=103.out
3.6 MB
6Cu3AlN_id=103_script.sh
541 Bytes
id=104
6Cu3AlN_id=104.in
24.4 kB
6Cu3AlN_id=104.out
3.6 MB
6Cu3AlN_id=104_script.sh
541 Bytes
id=105
6Cu3AlN_id=105.in
24.4 kB
6Cu3AlN_id=105.out
4.0 MB
6Cu3AlN_id=105_script.sh
541 Bytes
id=106
6Cu3AlN_id=106.in
24.4 kB
6Cu3AlN_id=106.out
4.0 MB
6Cu3AlN_id=106_script.sh
541 Bytes
id=107
6Cu3AlN_id=107.in
24.4 kB
6Cu3AlN_id=107.out
4.0 MB
6Cu3AlN_id=107_script.sh
541 Bytes
id=72
6Cu3AlN_id=72.in
24.4 kB
6Cu3AlN_id=72.out
3.6 MB
6Cu3AlN_id=72_script.sh
537 Bytes
id=73
6Cu3AlN_id=73.in
24.4 kB
6Cu3AlN_id=73.out
3.2 MB
6Cu3AlN_id=73_script.sh
537 Bytes
id=74
6Cu3AlN_id=74.in
24.4 kB
6Cu3AlN_id=74.out
3.2 MB
6Cu3AlN_id=74_script.sh
537 Bytes
id=75
6Cu3AlN_id=75.in
24.4 kB
6Cu3AlN_id=75.out
2.8 MB
6Cu3AlN_id=75_script.sh
537 Bytes
id=76
6Cu3AlN_id=76.in
24.4 kB
6Cu3AlN_id=76.out
2.8 MB
6Cu3AlN_id=76_script.sh
537 Bytes
id=77
6Cu3AlN_id=77.in
24.4 kB
6Cu3AlN_id=77.out
2.8 MB
6Cu3AlN_id=77_script.sh
537 Bytes
id=78
6Cu3AlN_id=78.in
24.4 kB
6Cu3AlN_id=78.out
3.2 MB
6Cu3AlN_id=78_script.sh
537 Bytes
id=79
6Cu3AlN_id=79.in
24.4 kB
6Cu3AlN_id=79.out
2.8 MB
6Cu3AlN_id=79_script.sh
537 Bytes
id=80
6Cu3AlN_id=80.in
24.4 kB
6Cu3AlN_id=80.out
2.8 MB
6Cu3AlN_id=80_script.sh
537 Bytes
id=81
6Cu3AlN_id=81.in
24.4 kB
6Cu3AlN_id=81.out
3.2 MB
6Cu3AlN_id=81_script.sh
537 Bytes
id=82
6Cu3AlN_id=82.in
24.4 kB
6Cu3AlN_id=82.out
3.6 MB
6Cu3AlN_id=82_script.sh
537 Bytes
id=83
6Cu3AlN_id=83.in
24.4 kB
6Cu3AlN_id=83.out
3.2 MB
6Cu3AlN_id=83_script.sh
537 Bytes
id=84
6Cu3AlN_id=84.in
24.4 kB
6Cu3AlN_id=84.out
2.8 MB
6Cu3AlN_id=84_script.sh
537 Bytes
id=85
6Cu3AlN_id=85.in
24.4 kB
6Cu3AlN_id=85.out
3.2 MB
6Cu3AlN_id=85_script.sh
537 Bytes
id=86
6Cu3AlN_id=86.in
24.4 kB
6Cu3AlN_id=86.out
3.6 MB
6Cu3AlN_id=86_script.sh
537 Bytes
id=87
6Cu3AlN_id=87.in
24.4 kB
6Cu3AlN_id=87.out
4.0 MB
6Cu3AlN_id=87_script.sh
537 Bytes
id=88
6Cu3AlN_id=88.in
24.4 kB
6Cu3AlN_id=88.out
4.0 MB
6Cu3AlN_id=88_script.sh
537 Bytes
id=89
6Cu3AlN_id=89.in
24.4 kB
6Cu3AlN_id=89.out
3.2 MB
6Cu3AlN_id=89_script.sh
537 Bytes
id=90
6Cu3AlN_id=90.in
24.4 kB
6Cu3AlN_id=90.out
3.6 MB
6Cu3AlN_id=90_script.sh
537 Bytes
id=91
6Cu3AlN_id=91.in
24.4 kB
6Cu3AlN_id=91.out
4.0 MB
6Cu3AlN_id=91_script.sh
537 Bytes
id=92
6Cu3AlN_id=92.in
24.4 kB
6Cu3AlN_id=92.out
4.0 MB
6Cu3AlN_id=92_script.sh
537 Bytes
id=93
6Cu3AlN_id=93.in
24.4 kB
6Cu3AlN_id=93.out
4.0 MB
6Cu3AlN_id=93_script.sh
537 Bytes
id=94
6Cu3AlN_id=94.in
24.4 kB
6Cu3AlN_id=94.out
3.6 MB
6Cu3AlN_id=94_script.sh
537 Bytes
id=95
6Cu3AlN_id=95.in
24.4 kB
6Cu3AlN_id=95.out
3.6 MB
6Cu3AlN_id=95_script.sh
537 Bytes
id=96
6Cu3AlN_id=96.in
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run_Al2-terminated.ipynb
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AlN_bulk
AlN_5x5x3.in
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AlN_5x5x3.out
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README
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Cu_bulk
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Cu_fcc111_nvac=0_nlay=6_k=0x0x0x_a=3.615000_relax_pop=False.in
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Cu_fcc111_nvac=0_nlay=6_k=0x0x0x_a=3.615000_relax_pop=False.out
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Cu_pop_k=gamma.in
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Cu_pop_k=gamma.out
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Cu_vc-relax_k=gamma.in
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Cu_vc-relax_k=gamma.out
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POSCAR_RELAX_CU111
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README
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N-terminated
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run-checkpoint.ipynb
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6Cu3AlN_vc-relax_k=gamma.in
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6Cu3AlN_vc-relax_k=gamma.out
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Calculations_Vacancy-N_interactions.py
4.1 kB
Calculations_Vacancy-N_interactions_Unrelaxed.py
4.1 kB
ElectronicDensity.ovito
54.9 kB
ElectronicDensity_data.ovito
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ElectronicPotential_data.ovito
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Evac_Distribution.txt
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Evac_N-term.png
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Evac_N-terminated.png
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Evac_N-terminated.py
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FullRelax_ElectronicDensity_Al-interface.pdf
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FullRelax_ElectronicDensity_Al-interface.png
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FullRelax_ElectronicDensity_Al-interface_2x2.pdf
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FullRelax_ElectronicDensity_Al-interface_2x2.png
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FullRelax_ElectronicDensity_Cu-at-N-interface_2x2.pdf
8.7 MB
FullRelax_ElectronicDensity_Cu-at-N-interface_2x2.png
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FullRelax_ElectronicDensity_Diag.pdf
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FullRelax_ElectronicDensity_Diag.png
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FullRelax_ElectronicDensity_Diag0.05.pdf
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FullRelax_ElectronicDensity_Diag0.05.png
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FullRelax_ElectronicDensity_Diag0.070.pdf
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FullRelax_ElectronicDensity_Diag0.070.png
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FullRelax_ElectronicDensity_N-interface.pdf
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FullRelax_ElectronicDensity_N-interface.png
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FullRelax_ElectronicDensity_N-interface_2x2.pdf
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FullRelax_ElectronicDensity_N-interface_2x2.pgf
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FullRelax_ElectronicDensity_N-interface_2x2.png
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FullRelax_Potential_Diag.pdf
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FullRelax_Potential_Diag.png
255.1 kB
ReadCube_Pot.py
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ReadCube_Rho.py
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Rho_StartingStructure_Al-Interface.pdf
5.6 MB
Rho_StartingStructure_Al-Interface.png
287.9 kB
Rho_StartingStructure_Cu-at-N-Interface.pdf
8.7 MB
Rho_StartingStructure_Cu-at-N-Interface.png
462.1 kB
Rho_StartingStructure_Diag.pdf
7.5 MB
Rho_StartingStructure_Diag.png
355.9 kB
Rho_StartingStructure_MiddleCu.pdf
6.1 MB
Rho_StartingStructure_MiddleCu.png
497.8 kB
Rho_StartingStructure_N-Interface.pdf
4.2 MB
Rho_StartingStructure_N-Interface.png
389.0 kB
System_DataAnalysis.txt
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ViewRho_Al-interface_Atoms.txt
2.9 kB
ViewRho_Al-interface_Rho.txt
6.1 MB
ViewRho_Cu-at-N-interface_Rho.txt
6.2 MB
ViewRho_Diag_Atoms.txt
6.4 kB
ViewRho_Diag_Full-Rho.txt
45.5 MB
ViewRho_Diag_Position.txt
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ViewRho_Diag_Pot.txt
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ViewRho_Diag_Rho.txt
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ViewRho_Middle_Atoms.txt
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ViewRho_Middle_Rho.txt
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ViewRho_N-interface_Atoms.txt
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ViewRho_N-interface_Rho.txt
6.1 MB
Vizualization_Analysis.ovito
59.1 kB
Vizualization_Relaxed.ovito
59.1 kB
Z_N-term.png
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dump_Evac_N-terminated.0
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electronic_density_paper.pdf
11.2 MB
electronic_density_paper.png
419.9 kB
electronic_density_paper_1.pdf
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electronic_density_paper_1.png
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electronic_paper.pdf
11.6 MB
electronic_paper.png
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electronic_paper.py
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full-relax_electron-density.cube
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full-relax_electron-density.eps
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full-relax_electron-density.tif
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full-relax_full-electron-density.cube
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full-relax_full-electron-density.vesta
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full-relax_pot.cube
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full-relax_rho.led
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full-relax_rho.ted
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id=180
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6Cu3AlN_id=180-checkpoint.out
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6Cu3AlN_id=180_script-checkpoint.sh
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6Cu3AlN_id=180.in
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full-relax_electron-density.cube.filepart
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N-terminated-11_Andrej
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6Cu3AlN-1_id=206.out
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6Cu3AlN_vc-relax_k=gamma.out
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Andrej_Structure
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6Cu3AlN-11_Andrej.in
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6Cu3AlN-11_Andrej.out
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6Cu3AlN-11_Andrej_script.sh
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ElectronicDensity_data.ovito
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Evac_N-term-11_Andrej.png
689.3 kB
Evac_N-terminated-11.py
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POSCAR_ANDREJ
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ReadCube_Rho.py
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Rho_SemiCoherentStructure_Cu-at-N-Interface.pdf
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Rho_SemiCoherentStructure_Cu-at-N-Interface.png
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Rho_SemiCoherentStructure_Diag.pdf
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Rho_SemiCoherentStructure_Diag.png
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Rho_SemiCoherentStructure_N-Interface.pdf
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Rho_SemiCoherentStructure_N-Interface.png
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System_DataAnalysis.txt
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ViewRho_Al-interface_Atoms.txt
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ViewRho_Al-interface_Rho.txt
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ViewRho_Cu-at-N-interface_Rho.txt
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ViewRho_Diag_Atoms.txt
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ViewRho_Diag_Position.txt
33.5 MB
ViewRho_Diag_Pot.txt
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ViewRho_Diag_Rho.txt
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ViewRho_N-interface_Atoms.txt
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ViewRho_N-interface_Rho.txt
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Vizualization_Relaxed.ovito
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Yann_Structure
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6Cu3AlN-11_Yann_script.sh
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andrej_electron-density.cube
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dump_Evac_N-terminated-11_Andrej.0
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run_N-terminated-11.ipynb
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yann_electron-density.cube
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N-terminated-1_180
.ipynb_checkpoints
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6Cu3AlN_id=180.out
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DumpFiles-1
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dump_N-terminated-1_6-3.15
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dump_N-terminated-1_6-3.2
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dump_N-terminated-1_6-3.21
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dump_N-terminated-1_6-3.22
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dump_N-terminated-1_6-3.23
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dump_N-terminated-1_6-3.24
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dump_N-terminated-1_6-3.25
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dump_N-terminated-1_6-3.26
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dump_N-terminated-1_6-3.27
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dump_N-terminated-1_6-3.28
28.7 kB
dump_N-terminated-1_6-3.29
28.7 kB
dump_N-terminated-1_6-3.3
28.7 kB
dump_N-terminated-1_6-3.30
28.7 kB
dump_N-terminated-1_6-3.31
28.7 kB
dump_N-terminated-1_6-3.32
28.7 kB
dump_N-terminated-1_6-3.33
28.7 kB
dump_N-terminated-1_6-3.34
28.7 kB
dump_N-terminated-1_6-3.35
28.7 kB
dump_N-terminated-1_6-3.36
28.7 kB
dump_N-terminated-1_6-3.37
28.7 kB
dump_N-terminated-1_6-3.38
28.7 kB
dump_N-terminated-1_6-3.39
28.7 kB
dump_N-terminated-1_6-3.4
28.7 kB
dump_N-terminated-1_6-3.40
28.7 kB
dump_N-terminated-1_6-3.41
28.7 kB
dump_N-terminated-1_6-3.42
28.7 kB
dump_N-terminated-1_6-3.43
28.7 kB
dump_N-terminated-1_6-3.44
28.7 kB
dump_N-terminated-1_6-3.45
28.7 kB
dump_N-terminated-1_6-3.46
28.7 kB
dump_N-terminated-1_6-3.47
28.7 kB
dump_N-terminated-1_6-3.48
28.7 kB
dump_N-terminated-1_6-3.49
28.7 kB
dump_N-terminated-1_6-3.5
28.7 kB
dump_N-terminated-1_6-3.50
28.7 kB
dump_N-terminated-1_6-3.51
28.7 kB
dump_N-terminated-1_6-3.52
28.7 kB
dump_N-terminated-1_6-3.53
28.7 kB
dump_N-terminated-1_6-3.54
28.7 kB
dump_N-terminated-1_6-3.55
28.7 kB
dump_N-terminated-1_6-3.56
28.7 kB
dump_N-terminated-1_6-3.57
28.7 kB
dump_N-terminated-1_6-3.58
28.7 kB
dump_N-terminated-1_6-3.59
28.7 kB
dump_N-terminated-1_6-3.6
28.7 kB
dump_N-terminated-1_6-3.60
28.7 kB
dump_N-terminated-1_6-3.61
28.7 kB
dump_N-terminated-1_6-3.62
28.7 kB
dump_N-terminated-1_6-3.63
28.7 kB