Spaces:
Running
Running
Upload graphene_monolayer_4x4_supercell.extxyz
Browse files
src/sample_structures/graphene_monolayer_4x4_supercell.extxyz
ADDED
|
@@ -0,0 +1,34 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
32
|
| 2 |
+
Lattice="9.868925 0.0 0.0 -4.934463693349944 8.546739069062319 0.0 0.0 0.0 15.0" Properties=species:S:1:pos:R:3:spacegroup_kinds:I:1 spacegroup="P 1" unit_cell=conventional occupancy="_JSON {\"0\": {\"C\": 1.0}, \"1\": {\"C\": 1.0}, \"2\": {\"C\": 1.0}, \"3\": {\"C\": 1.0}, \"4\": {\"C\": 1.0}, \"5\": {\"C\": 1.0}, \"6\": {\"C\": 1.0}, \"7\": {\"C\": 1.0}, \"8\": {\"C\": 1.0}, \"9\": {\"C\": 1.0}, \"10\": {\"C\": 1.0}, \"11\": {\"C\": 1.0}, \"12\": {\"C\": 1.0}, \"13\": {\"C\": 1.0}, \"14\": {\"C\": 1.0}, \"15\": {\"C\": 1.0}, \"16\": {\"C\": 1.0}, \"17\": {\"C\": 1.0}, \"18\": {\"C\": 1.0}, \"19\": {\"C\": 1.0}, \"20\": {\"C\": 1.0}, \"21\": {\"C\": 1.0}, \"22\": {\"C\": 1.0}, \"23\": {\"C\": 1.0}, \"24\": {\"C\": 1.0}, \"25\": {\"C\": 1.0}, \"26\": {\"C\": 1.0}, \"27\": {\"C\": 1.0}, \"28\": {\"C\": 1.0}, \"29\": {\"C\": 1.0}, \"30\": {\"C\": 1.0}, \"31\": {\"C\": 1.0}}" pbc="T T T"
|
| 3 |
+
C 0.00000000 0.00000000 7.50000000 0
|
| 4 |
+
C -1.23361592 2.13668477 7.50000000 1
|
| 5 |
+
C -2.46723185 4.27336953 7.50000000 2
|
| 6 |
+
C -3.70084777 6.41005430 7.50000000 3
|
| 7 |
+
C 2.46723125 0.00000000 7.50000000 4
|
| 8 |
+
C 1.23361533 2.13668477 7.50000000 5
|
| 9 |
+
C -0.00000060 4.27336953 7.50000000 6
|
| 10 |
+
C -1.23361652 6.41005430 7.50000000 7
|
| 11 |
+
C 4.93446250 0.00000000 7.50000000 8
|
| 12 |
+
C 3.70084658 2.13668477 7.50000000 9
|
| 13 |
+
C 2.46723065 4.27336953 7.50000000 10
|
| 14 |
+
C 1.23361473 6.41005430 7.50000000 11
|
| 15 |
+
C 7.40169375 0.00000000 7.50000000 12
|
| 16 |
+
C 6.16807783 2.13668477 7.50000000 13
|
| 17 |
+
C 4.93446190 4.27336953 7.50000000 14
|
| 18 |
+
C 3.70084598 6.41005430 7.50000000 15
|
| 19 |
+
C 1.23362046 0.71222541 7.50000000 16
|
| 20 |
+
C 0.00000454 2.84891017 7.50000000 17
|
| 21 |
+
C -1.23361139 4.98559494 7.50000000 18
|
| 22 |
+
C -2.46722731 7.12227971 7.50000000 19
|
| 23 |
+
C 3.70085171 0.71222541 7.50000000 20
|
| 24 |
+
C 2.46723579 2.84891017 7.50000000 21
|
| 25 |
+
C 1.23361986 4.98559494 7.50000000 22
|
| 26 |
+
C 0.00000394 7.12227971 7.50000000 23
|
| 27 |
+
C 6.16808296 0.71222541 7.50000000 24
|
| 28 |
+
C 4.93446704 2.84891017 7.50000000 25
|
| 29 |
+
C 3.70085111 4.98559494 7.50000000 26
|
| 30 |
+
C 2.46723519 7.12227971 7.50000000 27
|
| 31 |
+
C 8.63531421 0.71222541 7.50000000 28
|
| 32 |
+
C 7.40169829 2.84891017 7.50000000 29
|
| 33 |
+
C 6.16808236 4.98559494 7.50000000 30
|
| 34 |
+
C 4.93446644 7.12227971 7.50000000 31
|