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53L_2_1099

Structure Data

Name

53L_2_1099

Type Code

cqd

Spacegroup

P m n a

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

10.316

UC volume (Å³)

1550.997

avg. TD₁₀

201

Lattice Parameters

12.629

14.849

8.271

90.000

Topological Data

CS and VS

CS T1	1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55
VS T1	3.4.4.8.0.0
CS T2	1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54
VS T2	3.4.3.8.0.0

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_53L_2_1099_2D_bgbmin.cif
# energy = 0.217069
#FD = 10.32 T-atoms/1000 Angstroms^3

_cell_length_a           12.6289
_cell_length_b           14.8492
_cell_length_c           8.2707
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31206 0.06528 0.12109
O O_11_1 0.25000 0.00268 0.25000
O O_11_2 0.37583 1.00000 0.00000
O O_12_1 0.22719 0.13624 0.02047
O O_12_2 0.39456 0.11520 0.23882
Si Si2 0.10569 0.10360 0.06467
O O_22_1 0.10128 1.00000 0.00000
O O_22_2 0.00000 0.15701 -0.00726

_iza_sc_Energy_eV_TO2 = 0.217069

_iza_sc_FrameworkDensity = 10.316018

_iza_sc_avgTD10 = 200.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54 
1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55

loop_
_iza_sc_VertexSymbols
3.4.3.8.0.0
3.4.4.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.312059 0.065285 0.121094
EDGE 1 0.187941 0.065285 0.378906
EDGE 1 0.312059 -0.065285 -0.121094
EDGE 1 0.105690 0.103598 0.064668
EDGE 1 0.394310 0.103598 0.435332
ATOM 2 4 0.105690 0.103598 0.064668
EDGE 2 0.105690 -0.103598 -0.064668
EDGE 2 -0.105690 0.103598 0.064668
EDGE 2 0.312059 0.065285 0.121094
EDGE 2 0.187941 0.065285 0.378906

#MMJT_TO_anneal_parms 20 12.628852701 14.849163435 8.270694732 0.312059262 0.065284623 0.121093683 0.105690320 0.103598260 0.064668334 0.002677030 0.375834982 0.227186463 0.136237206 0.020474318 0.394560351 0.115195726 0.238820448 0.101276417 0.157005361 -0.007259161 0.217069420
# Graph Descriptor
# 53
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 0 1
# 0 3 1
# 1 6 1
# 1 21 1

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53L_2_1099

CIF file

CGD file