-
Notifications
You must be signed in to change notification settings - Fork 10
/
Copy pathtesting.xyz
75 lines (75 loc) · 3.73 KB
/
testing.xyz
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
3
Properties=species:S:1:pos:R:3 0.1593394802773032=T energy=0.1593394802773032 pbc="F F F"
O 0.00000000 0.00000000 0.00000000
H -0.82543234 -0.58395816 0.00000000
H 0.82543234 -0.58395816 0.00000000
3
Properties=species:S:1:pos:R:3 0.3261785952972418=T energy=0.3261785952972418 pbc="F F F"
O 2.44525025 -0.14502266 -0.45407138
H 3.19007630 -0.28463238 -0.02884587
H 2.50944944 0.14477669 -1.35995551
3
Properties=species:S:1:pos:R:3 0.6542908543035382=T energy=0.6542908543035382 pbc="F F F"
O 0.28341124 1.27267208 2.24863582
H 1.26824600 1.27267208 2.24863582
H -0.00675615 2.38464763 2.24863582
3
Properties=species:S:1:pos:R:3 0.19947567576606132=T energy=0.19947567576606132 pbc="F F F"
O 0.00000000 0.00000000 0.00000000
H -0.73472549 -0.51978694 0.00000000
H 0.73472549 -0.51978694 0.00000000
3
Properties=species:S:1:pos:R:3 0.12283942320379866=T energy=0.12283942320379866 pbc="F F F"
O 0.00000000 0.00000000 0.00000000
H -0.72034446 -0.53954041 0.00000000
H 0.74257732 -0.55619289 0.00000000
3
Properties=species:S:1:pos:R:3 1.0612012160363795=T energy=1.0612012160363795 pbc="F F F"
O 0.24019390 -1.27104609 -0.22978977
H 1.07154587 -1.27104609 -0.22978977
H 0.31699099 -0.36867312 -0.22978977
3
Properties=species:S:1:pos:R:3 0.0520082478515573=T energy=0.0520082478515573 pbc="F F F"
O 0.00000000 0.00000000 0.00000000
H -0.80415702 -0.52890239 0.00000000
H 0.80415702 -0.52890239 0.00000000
3
Properties=species:S:1:pos:R:3 0.7315896680867949=T energy=0.7315896680867949 pbc="F F F"
O 1.09682723 -0.52879253 -1.93795656
H 0.10715360 -0.24031693 -1.94431534
H 1.20775144 0.26526061 -1.59745507
3
Properties=species:S:1:pos:R:3 0.9422922786555799=T energy=0.9422922786555799 pbc="F F F"
O -1.30811270 -0.16468282 -0.05656531
H -0.22817473 -0.16468282 -0.05656531
H -1.13853665 0.69830304 -0.05656531
3
Properties=species:S:1:pos:R:3 1.1936275025871395=T energy=1.1936275025871395 pbc="F F F"
O -1.43134705 2.67920431 0.29359188
H -1.50248205 1.91325094 0.88771762
H -1.20636734 3.78320569 0.69976522
3
Properties=species:S:1:pos:R:3 0.9308542290634995=T energy=0.9308542290634995 pbc="F F F"
O -1.27016753 0.17930038 -0.08063035
H -0.09516927 0.17930038 -0.08063035
H -1.62406967 1.14137533 -0.08063035
3
Properties=species:S:1:pos:R:3 0.08397251502371895=T energy=0.08397251502371895 pbc="F F F"
O 0.00000000 0.00000000 0.00000000
H -0.70064877 -0.58675736 0.00000000
H 0.72194508 -0.60459193 0.00000000
3
Properties=species:S:1:pos:R:3 0.14653189271363665=T energy=0.14653189271363665 pbc="F F F"
O 0.00000000 0.00000000 0.00000000
H -0.75727745 -0.66998249 0.00000000
H 0.75727745 -0.66998249 0.00000000
3
Properties=species:S:1:pos:R:3 0.641594991913884=T energy=0.641594991913884 pbc="F F F"
O 1.32521567 0.21931918 0.01707931
H 1.00015853 1.19608624 0.27272684
H 2.11241170 0.05255668 0.30173890
3
Properties=species:S:1:pos:R:3 0.9688256579960574=T energy=0.9688256579960574 pbc="F F F"
O -1.05140300 -0.81914556 -0.08664618
H 0.03302372 -0.81914556 -0.08664618
H -1.10254029 0.33416975 -0.08664618