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add data and example scripts
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@zhcui
zhcui committed Apr 25, 2022
1 parent b059887 commit 1665bca
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25 changes: 25 additions & 0 deletions 01_crystal_geometry/CCO/CCO-2x2-frac.vasp
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POSCAR generated from libdmet_solid
1.0
7.711200000000000 0.000000000000000 0.000000000000000
0.000000000000000 7.711200000000000 0.000000000000000
0.000000000000000 0.000000000000000 3.180500000000000
Cu O1 Ca
4 8 4
Direct
0.250000000000000 0.250000000000000 0.500000000000000
0.750000000000000 0.750000000000000 0.500000000000000
0.250000000000000 0.750000000000000 0.500000000000000
0.750000000000000 0.250000000000000 0.500000000000000
0.250000000000000 0.500000000000000 0.500000000000000
0.500000000000000 0.750000000000000 0.500000000000000
0.750000000000000 0.500000000000000 0.500000000000000
0.500000000000000 0.250000000000000 0.500000000000000
0.000000000000000 0.250000000000000 0.500000000000000
0.250000000000000 1.000000000000000 0.500000000000000
1.000000000000000 0.750000000000000 0.500000000000000
0.750000000000000 0.000000000000000 0.500000000000000
0.000000000000000 0.000000000000000 0.000000000000000
0.500000000000000 0.500000000000000 0.000000000000000
1.000000000000000 0.500000000000000 0.000000000000000
0.500000000000000 1.000000000000000 0.000000000000000

16 changes: 16 additions & 0 deletions 01_crystal_geometry/CCO/CCO-AFM-frac.vasp
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@@ -0,0 +1,16 @@
POSCAR generated from libdmet_solid
1.0
3.855600000000000 -3.855600000000000 0.000000000000000
3.855600000000000 3.855600000000000 0.000000000000000
0.000000000000000 0.000000000000000 3.180500000000000
Cu O1 Ca
2 4 2
Direct
0.250000000000000 0.250000000000000 0.500000000000000
0.750000000000000 0.750000000000000 0.500000000000000
1.000000000000000 0.000000000000000 0.500000000000000
0.500000000000000 0.500000000000000 0.500000000000000
0.000000000000000 0.500000000000000 0.500000000000000
0.500000000000000 1.000000000000000 0.500000000000000
0.250000000000000 0.750000000000000 0.000000000000000
0.750000000000000 0.250000000000000 0.000000000000000
20 changes: 20 additions & 0 deletions 01_crystal_geometry/CuO2/CuO2-2x2-frac.vasp
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Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
POSCAR generated from libdmet_solid
1.0
7.711200000000000 0.000000000000000 0.000000000000000
0.000000000000000 7.711200000000000 0.000000000000000
0.000000000000000 0.000000000000000 3.180500000000000
Cu1 Cu2 O1
2 2 8
Direct
0.250000000000000 0.250000000000000 0.500000000000000
0.750000000000000 0.750000000000000 0.500000000000000
0.250000000000000 0.750000000000000 0.500000000000000
0.750000000000000 0.250000000000000 0.500000000000000
0.250000000000000 0.500000000000000 0.500000000000000
0.500000000000000 0.750000000000000 0.500000000000000
0.750000000000000 0.500000000000000 0.500000000000000
0.500000000000000 0.250000000000000 0.500000000000000
0.000000000000000 0.250000000000000 0.500000000000000
0.250000000000000 1.000000000000000 0.500000000000000
1.000000000000000 0.750000000000000 0.500000000000000
0.750000000000000 0.000000000000000 0.500000000000000
14 changes: 14 additions & 0 deletions 01_crystal_geometry/CuO2/CuO2-AFM-frac.vasp
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Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
POSCAR generated from libdmet_solid
1.0
3.855600000000000 -3.855600000000000 0.000000000000000
3.855600000000000 3.855600000000000 0.000000000000000
0.000000000000000 0.000000000000000 3.180500000000000
Cu1 Cu2 O1
1 1 4
Direct
0.250000000000000 0.250000000000000 0.500000000000000
0.750000000000000 0.750000000000000 0.500000000000000
1.000000000000000 0.000000000000000 0.500000000000000
0.500000000000000 0.500000000000000 0.500000000000000
0.000000000000000 0.500000000000000 0.500000000000000
0.500000000000000 1.000000000000000 0.500000000000000
40 changes: 40 additions & 0 deletions 01_crystal_geometry/Hg-1201/Hg1201-2x2.vasp
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@@ -0,0 +1,40 @@
HgBa2CuO4d18-10K-ICSD-41636
1.0
7.7428000000 0.0000000000 0.0000000000
0.0000000000 7.7428000000 0.0000000000
0.0000000000 0.0000000000 9.5023000000
Cu1 Cu2 O1 O2 Hg Ba
2 2 8 8 4 8
Direct
0.250000000000000 0.250000000000000 0.500000000 # Cu1
0.750000000000000 0.750000000000000 0.500000000 # Cu1
0.250000000000000 0.750000000000000 0.500000000 # Cu2
0.750000000000000 0.250000000000000 0.500000000 # Cu2
0.250000000000000 0.500000000000000 0.500000000 # O1
0.500000000000000 0.750000000000000 0.500000000 # O1
0.750000000000000 0.500000000000000 0.500000000 # O1
0.500000000000000 0.250000000000000 0.500000000 # O1
0.000000000000000 0.250000000000000 0.500000000 # O1
0.250000000000000 1.000000000000000 0.500000000 # O1
1.000000000000000 0.750000000000000 0.500000000 # O1
0.750000000000000 0.000000000000000 0.500000000 # O1
0.250000000 0.250000000 0.208800000 # O2
0.250000000 0.250000000 0.791200000 # O2
0.750000000 0.750000000 0.208800000 # O2
0.750000000 0.750000000 0.791200000 # O2
0.250000000 0.750000000 0.208800000 # O2
0.250000000 0.750000000 0.791200000 # O2
0.750000000 0.250000000 0.208800000 # O2
0.750000000 0.250000000 0.791200000 # O2
0.250000000 0.250000000 0.000000000 # Hg
0.750000000 0.750000000 0.000000000 # Hg
0.250000000 0.750000000 0.000000000 # Hg
0.750000000 0.250000000 0.000000000 # Hg
0.500000000 0.500000000 0.298600000 # Ba
0.500000000 0.500000000 0.701400000 # Ba
0.000000000 0.000000000 0.298600000 # Ba
1.000000000 1.000000000 0.701400000 # Ba
0.500000000 0.000000000 0.701400000 # Ba
0.000000000 0.500000000 0.701400000 # Ba
0.500000000 1.000000000 0.298600000 # Ba
1.000000000 0.500000000 0.298600000 # Ba
24 changes: 24 additions & 0 deletions 01_crystal_geometry/Hg-1201/Hg1201-AFM.vasp
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Original file line number Diff line number Diff line change
@@ -0,0 +1,24 @@
POSCAR generated from libdmet_solid
1.0
3.871400000000000 -3.871400000000000 0.000000000000000
3.871400000000000 3.871400000000000 0.000000000000000
0.000000000000000 0.000000000000000 9.502300000000000
Cu1 Cu2 O1 O2 Hg Ba
1 1 4 4 2 4
Direct
0.250000000000000 0.250000000000000 0.500000000000000
0.750000000000000 0.750000000000000 0.500000000000000
1.000000000000000 0.000000000000000 0.500000000000000
0.500000000000000 0.500000000000000 0.500000000000000
0.000000000000000 0.500000000000000 0.500000000000000
0.500000000000000 1.000000000000000 0.500000000000000
0.250000000000000 0.250000000000000 0.208800000000000
0.250000000000000 0.250000000000000 0.791200000000000
0.750000000000000 0.750000000000000 0.208800000000000
0.750000000000000 0.750000000000000 0.791200000000000
0.250000000000000 0.250000000000000 0.000000000000000
0.750000000000000 0.750000000000000 0.000000000000000
0.750000000000000 0.250000000000000 0.298600000000000
0.750000000000000 0.250000000000000 0.701400000000000
0.250000000000000 0.750000000000000 0.298600000000000
0.250000000000000 0.750000000000000 0.701400000000000
40 changes: 40 additions & 0 deletions 01_crystal_geometry/Hg-1201/shift_oxygen/Hg1201_-0.20_all.vasp
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Original file line number Diff line number Diff line change
@@ -0,0 +1,40 @@
HgBa2CuO4d18-10K-ICSD-41636
1.0
7.7428000000 0.0000000000 0.0000000000
0.0000000000 7.7428000000 0.0000000000
0.0000000000 0.0000000000 9.5023000000
Cu1 Cu2 O1 O2 Hg Ba
2 2 8 8 4 8
Direct
0.250000000000000 0.250000000000000 0.500000000 # Cu1
0.750000000000000 0.750000000000000 0.500000000 # Cu1
0.250000000000000 0.750000000000000 0.500000000 # Cu2
0.750000000000000 0.250000000000000 0.500000000 # Cu2
0.250000000000000 0.500000000000000 0.500000000 # O1
0.500000000000000 0.750000000000000 0.500000000 # O1
0.750000000000000 0.500000000000000 0.500000000 # O1
0.500000000000000 0.250000000000000 0.500000000 # O1
0.000000000000000 0.250000000000000 0.500000000 # O1
0.250000000000000 1.000000000000000 0.500000000 # O1
1.000000000000000 0.750000000000000 0.500000000 # O1
0.750000000000000 0.000000000000000 0.500000000 # O1
0.250000000 0.250000000 0.22984753585973924 # O2
0.250000000 0.250000000 0.7701524641402608 # O2
0.750000000 0.750000000 0.22984753585973924 # O2
0.750000000 0.750000000 0.7701524641402608 # O2
0.250000000 0.750000000 0.22984753585973924 # O2
0.250000000 0.750000000 0.7701524641402608 # O2
0.750000000 0.250000000 0.22984753585973924 # O2
0.750000000 0.250000000 0.7701524641402608 # O2
0.250000000 0.250000000 0.000000000 # Hg
0.750000000 0.750000000 0.000000000 # Hg
0.250000000 0.750000000 0.000000000 # Hg
0.750000000 0.250000000 0.000000000 # Hg
0.500000000 0.500000000 0.298600000 # Ba
0.500000000 0.500000000 0.701400000 # Ba
0.000000000 0.000000000 0.298600000 # Ba
1.000000000 1.000000000 0.701400000 # Ba
0.500000000 0.000000000 0.701400000 # Ba
0.000000000 0.500000000 0.701400000 # Ba
0.500000000 1.000000000 0.298600000 # Ba
1.000000000 0.500000000 0.298600000 # Ba
40 changes: 40 additions & 0 deletions 01_crystal_geometry/Hg-1201/shift_oxygen/Hg1201_0.00_all.vasp
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Original file line number Diff line number Diff line change
@@ -0,0 +1,40 @@
HgBa2CuO4d18-10K-ICSD-41636
1.0
7.7428000000 0.0000000000 0.0000000000
0.0000000000 7.7428000000 0.0000000000
0.0000000000 0.0000000000 9.5023000000
Cu1 Cu2 O1 O2 Hg Ba
2 2 8 8 4 8
Direct
0.250000000000000 0.250000000000000 0.500000000 # Cu1
0.750000000000000 0.750000000000000 0.500000000 # Cu1
0.250000000000000 0.750000000000000 0.500000000 # Cu2
0.750000000000000 0.250000000000000 0.500000000 # Cu2
0.250000000000000 0.500000000000000 0.500000000 # O1
0.500000000000000 0.750000000000000 0.500000000 # O1
0.750000000000000 0.500000000000000 0.500000000 # O1
0.500000000000000 0.250000000000000 0.500000000 # O1
0.000000000000000 0.250000000000000 0.500000000 # O1
0.250000000000000 1.000000000000000 0.500000000 # O1
1.000000000000000 0.750000000000000 0.500000000 # O1
0.750000000000000 0.000000000000000 0.500000000 # O1
0.250000000 0.250000000 0.208800000 # O2
0.250000000 0.250000000 0.791200000 # O2
0.750000000 0.750000000 0.208800000 # O2
0.750000000 0.750000000 0.791200000 # O2
0.250000000 0.750000000 0.208800000 # O2
0.250000000 0.750000000 0.791200000 # O2
0.750000000 0.250000000 0.208800000 # O2
0.750000000 0.250000000 0.791200000 # O2
0.250000000 0.250000000 0.000000000 # Hg
0.750000000 0.750000000 0.000000000 # Hg
0.250000000 0.750000000 0.000000000 # Hg
0.750000000 0.250000000 0.000000000 # Hg
0.500000000 0.500000000 0.298600000 # Ba
0.500000000 0.500000000 0.701400000 # Ba
0.000000000 0.000000000 0.298600000 # Ba
1.000000000 1.000000000 0.701400000 # Ba
0.500000000 0.000000000 0.701400000 # Ba
0.000000000 0.500000000 0.701400000 # Ba
0.500000000 1.000000000 0.298600000 # Ba
1.000000000 0.500000000 0.298600000 # Ba
40 changes: 40 additions & 0 deletions 01_crystal_geometry/Hg-1201/shift_oxygen/Hg1201_0.20_all.vasp
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,40 @@
HgBa2CuO4d18-10K-ICSD-41636
1.0
7.7428000000 0.0000000000 0.0000000000
0.0000000000 7.7428000000 0.0000000000
0.0000000000 0.0000000000 9.5023000000
Cu1 Cu2 O1 O2 Hg Ba
2 2 8 8 4 8
Direct
0.250000000000000 0.250000000000000 0.500000000 # Cu1
0.750000000000000 0.750000000000000 0.500000000 # Cu1
0.250000000000000 0.750000000000000 0.500000000 # Cu2
0.750000000000000 0.250000000000000 0.500000000 # Cu2
0.250000000000000 0.500000000000000 0.500000000 # O1
0.500000000000000 0.750000000000000 0.500000000 # O1
0.750000000000000 0.500000000000000 0.500000000 # O1
0.500000000000000 0.250000000000000 0.500000000 # O1
0.000000000000000 0.250000000000000 0.500000000 # O1
0.250000000000000 1.000000000000000 0.500000000 # O1
1.000000000000000 0.750000000000000 0.500000000 # O1
0.750000000000000 0.000000000000000 0.500000000 # O1
0.250000000 0.250000000 0.18775246414026078 # O2
0.250000000 0.250000000 0.8122475358597392 # O2
0.750000000 0.750000000 0.18775246414026078 # O2
0.750000000 0.750000000 0.8122475358597392 # O2
0.250000000 0.750000000 0.18775246414026078 # O2
0.250000000 0.750000000 0.8122475358597392 # O2
0.750000000 0.250000000 0.18775246414026078 # O2
0.750000000 0.250000000 0.8122475358597392 # O2
0.250000000 0.250000000 0.000000000 # Hg
0.750000000 0.750000000 0.000000000 # Hg
0.250000000 0.750000000 0.000000000 # Hg
0.750000000 0.250000000 0.000000000 # Hg
0.500000000 0.500000000 0.298600000 # Ba
0.500000000 0.500000000 0.701400000 # Ba
0.000000000 0.000000000 0.298600000 # Ba
1.000000000 1.000000000 0.701400000 # Ba
0.500000000 0.000000000 0.701400000 # Ba
0.000000000 0.500000000 0.701400000 # Ba
0.500000000 1.000000000 0.298600000 # Ba
1.000000000 0.500000000 0.298600000 # Ba
40 changes: 40 additions & 0 deletions 01_crystal_geometry/Hg-1201/shift_oxygen/Hg1201_0.40_all.vasp
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,40 @@
HgBa2CuO4d18-10K-ICSD-41636
1.0
7.7428000000 0.0000000000 0.0000000000
0.0000000000 7.7428000000 0.0000000000
0.0000000000 0.0000000000 9.5023000000
Cu1 Cu2 O1 O2 Hg Ba
2 2 8 8 4 8
Direct
0.250000000000000 0.250000000000000 0.500000000 # Cu1
0.750000000000000 0.750000000000000 0.500000000 # Cu1
0.250000000000000 0.750000000000000 0.500000000 # Cu2
0.750000000000000 0.250000000000000 0.500000000 # Cu2
0.250000000000000 0.500000000000000 0.500000000 # O1
0.500000000000000 0.750000000000000 0.500000000 # O1
0.750000000000000 0.500000000000000 0.500000000 # O1
0.500000000000000 0.250000000000000 0.500000000 # O1
0.000000000000000 0.250000000000000 0.500000000 # O1
0.250000000000000 1.000000000000000 0.500000000 # O1
1.000000000000000 0.750000000000000 0.500000000 # O1
0.750000000000000 0.000000000000000 0.500000000 # O1
0.250000000 0.250000000 0.16670492828052158 # O2
0.250000000 0.250000000 0.8332950717194785 # O2
0.750000000 0.750000000 0.16670492828052158 # O2
0.750000000 0.750000000 0.8332950717194785 # O2
0.250000000 0.750000000 0.16670492828052158 # O2
0.250000000 0.750000000 0.8332950717194785 # O2
0.750000000 0.250000000 0.16670492828052158 # O2
0.750000000 0.250000000 0.8332950717194785 # O2
0.250000000 0.250000000 0.000000000 # Hg
0.750000000 0.750000000 0.000000000 # Hg
0.250000000 0.750000000 0.000000000 # Hg
0.750000000 0.250000000 0.000000000 # Hg
0.500000000 0.500000000 0.298600000 # Ba
0.500000000 0.500000000 0.701400000 # Ba
0.000000000 0.000000000 0.298600000 # Ba
1.000000000 1.000000000 0.701400000 # Ba
0.500000000 0.000000000 0.701400000 # Ba
0.000000000 0.500000000 0.701400000 # Ba
0.500000000 1.000000000 0.298600000 # Ba
1.000000000 0.500000000 0.298600000 # Ba
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