Viewer

100L_2_1

Structure Data

Name

100L_2_1

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

12.430

UC volume (Å³)

1287.257

avg. TD₁₀

Lattice Parameters

21.544

2.773

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_100L_2_1_1D_bgbmin.cif
# energy = 0.096570
#FD = 12.43 T-atoms/1000 Angstroms^3

_cell_length_a           21.5440
_cell_length_b           21.5440
_cell_length_c           2.7734
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 b m'
_symmetry_Int_Tables_number 100

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09945 0.29454 0.00000
O O_11_1 0.05950 0.30211 0.50001
O O_11_2 0.15388 0.34612 0.00002
O O_12_1 0.13130 0.22636 0.00025
Si Si2 0.19947 0.19451 0.00056
O O_22_1 0.20705 0.15455 -0.49940
O O_22_2 0.25107 0.24893 0.00049

_iza_sc_Energy_eV_TO2 = 0.096570

_iza_sc_FrameworkDensity = 12.429573

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.099451 0.294536 0.000000
EDGE 1 0.099451 0.294536 1.000000
EDGE 1 0.205464 0.400549 0.000000
EDGE 1 0.199473 0.194505 0.000561
EDGE 1 0.099451 0.294536 -1.000000
ATOM 2 4 0.199473 0.194505 0.000561
EDGE 2 0.199473 0.194505 1.000561
EDGE 2 0.305495 0.300527 0.000561
EDGE 2 0.099451 0.294536 0.000000
EDGE 2 0.199473 0.194505 -0.999439

#MMJT_TO_anneal_parms 20 21.544008362 2.773388832 0.099451275 0.294536109 0.199473286 0.194505121 0.000561063 0.059504516 0.302114501 0.500012365 0.346119598 0.000023468 0.131300158 0.226360994 0.000250352 0.207048261 0.154554014 -0.499404238 0.248933659 0.000485842 0.096569753
# Graph Descriptor
# 100
# 2
# 0 0 
# 5
# 0 1 0
# 0 36 0
# 0 0 1
# 1 1 1
# 1 36 1

Viewer

100L_2_1

CIF file

CGD file