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Structgen: Structview /Home/Tork/Wien2K/Sth/Nabh4

The document describes the crystal structure of NaBH4. It provides details on the space group, lattice parameters, inequivalent atoms, atomic positions, and radii for Na, B, and H atoms.

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Skander
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58 views1 page

Structgen: Structview /Home/Tork/Wien2K/Sth/Nabh4

The document describes the crystal structure of NaBH4. It provides details on the space group, lattice parameters, inequivalent atoms, atomic positions, and radii for Na, B, and H atoms.

Uploaded by

Skander
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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STH@tork-inspiron-n5110 http://tork-inspiron-n5110:17000/index.pl?SID...

Session: [ STH ]
/home/tork/WIEN2k/STH/NaBH4 23:56:27
[ refresh ] | [ no refresh ]
StructView /home/tork/WIEN2k/STH/NaBH4

StructGen TM

[ Execution >> ] View only mode -->[ edit STRUCT file ]


[ StructGenTM ]
[ view structure ]
[ initialize calc. ]
[ run SCF ] Title: NaBH4
[ single prog. ]
[ optimize(V,c/a) ]
Lattice:
[ mini. positions ] Spacegroup:
207_P432 216_F-43m_
208_P4232
[ Utils. >> ] 209_F432
210_F4132
[ Tasks >> ] 211_I432
[ Spacegroups
212_P4332
[ Files >> ] 213_P4132 from
[ struct file(s) ] 214_I4132 Bilbao Cryst Server
[ input files ] 215_P-43m ]
[ output files ] 216_F-43m
[ SCF files ]

[ Session Mgmt. >> ]


Splitting of equivalent positions not
[ change session ] available.
[ change dir ] To split you must select a lattice type
[ change info ]
Lattice parameters in Å

[ Configuration ] a= 6.148000082257b= 6.148000082257c= 6.148000082257

Usersguide α= 90.000000 β= 90.000000 γ= 90.000000


[ html-Version ]
[ pdf-Version ]
Inequivalent Atoms: 3
Atom 1: Na Z= 11.0 RMT= 2.5000

Pos 1: x= 0.00000000 y= 0.00000000 z= 0.00000000

Atom 2: B Z= 5.0 RMT= 1.4300

Pos 1: x= 0.50000000 y= 0.50000000 z= 0.50000000

Atom 3: H Z= 1.0 RMT= 0.7700

Pos 1: x= 0.39010000 y= 0.39010000 z= 0.39010000

Pos 2: x= 0.39010000 y= 0.60990000 z= 0.60990000


Idea and realization by
[ luitz.at ] © 2001-2006 command

1 of 1 2020-05-08 23:57

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