Stage_1/initial.sci output for 1003: Bulk_VBiO4_opt

Status: finished

#MD System 2.0

@Title VBiO4.cif

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
23 {} {0.5 0.5 0} V0 1.0 1 -1
23 {} {0.5 0 0.25} V1 1.0 2 -1
23 {} {0 0 0.5} V2 1.0 3 -1
23 {} {0 0.5 0.75} V3 1.0 4 -1
83 {} {0 0 0} Bi4 1.0 5 -1
83 {} {0 0.5 0.25} Bi5 1.0 6 -1
83 {} {0.5 0.5 0.5} Bi6 1.0 7 -1
83 {} {0.5 0 0.75} Bi7 1.0 8 -1
8 {} {0.14102897 0.74997729 0.42087379} O8 1.0 9 -1
8 {} {0.75002271 0.14102897 0.17087379} O9 1.0 10 -1
8 {} {0.24997729 0.85897103 0.17087379} O10 1.0 11 -1
8 {} {0.85897103 0.25002271 0.42087379} O11 1.0 12 -1
8 {} {0.64102897 0.74997729 0.32912621} O12 1.0 13 -1
8 {} {0.75002271 0.64102897 0.07912621} O13 1.0 14 -1
8 {} {0.35897103 0.25002271 0.32912621} O14 1.0 15 -1
8 {} {0.24997729 0.35897103 0.07912621} O15 1.0 16 -1
8 {} {0.64102897 0.24997729 0.92087379} O16 1.0 17 -1
8 {} {0.25002271 0.64102897 0.67087379} O17 1.0 18 -1
8 {} {0.74997729 0.35897103 0.67087379} O18 1.0 19 -1
8 {} {0.35897103 0.75002271 0.92087379} O19 1.0 20 -1
8 {} {0.14102897 0.24997729 0.82912621} O20 1.0 21 -1
8 {} {0.25002271 0.14102897 0.57912621} O21 1.0 22 -1
8 {} {0.85897103 0.75002271 0.82912621} O22 1.0 23 -1
8 {} {0.74997729 0.85897103 0.57912621} O23 1.0 24 -1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {5.12210584 5.12210584 11.5921294 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{5.12210584 0 0} {0 5.12210584 0} {0 0 11.5921294}} {{0.195232201606 0 0} {0 0.195232201606 0} {0 0 0.0862654276444}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
18 3 0 2
21 2 0 2
19 0 0 2
12 1 0 2
14 1 0 2
8 2 0 2
23 2 0 2
22 3 0 2
10 1 0 2
9 1 0 2
17 3 0 2
13 0 0 2
11 2 0 2
16 0 0 2
15 0 0 2
20 3 0 2
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 3 18 {-1 0 0} 0
1 21 2 {0 0 0} 0
2 0 19 {0 0 -1} 0
3 1 12 {0 -1 0} 0
4 14 1 {0 0 0} 0
5 2 8 {0 -1 0} 0
6 2 23 {-1 -1 0} 0
7 22 3 {1 0 0} 0
8 1 10 {0 -1 0} 0
9 9 1 {0 0 0} 0
10 3 17 {0 0 0} 0
11 13 0 {0 0 0} 0
12 11 2 {1 0 0} 0
13 0 16 {0 0 -1} 0
14 15 0 {0 0 0} 0
15 20 3 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end