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10L_2_6657

Structure Data

Name

10L_2_6657

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

16.260

UC volume (Å³)

492.017

avg. TD₁₀

Lattice Parameters

10.850

11.062

5.545

90.000

132.334

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_10L_2_6657_1D_bgbmin.cif
# energy = 0.084028
#FD = 16.26 T-atoms/1000 Angstroms^3

_cell_length_a           10.8496
_cell_length_b           11.0625
_cell_length_c           5.5454
_cell_angle_alpha        90.0000
_cell_angle_beta         132.3340
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18927 0.14598 0.49704
O O_11_1 0.18309 0.00000 0.48686
O O_12_1 0.28470 0.19285 0.37514
O O_12_2 0.27830 0.18880 0.86647
O O_12_3 0.00037 0.19696 -0.24703
Si Si2 0.18974 0.14593 0.00215
O O_22_1 0.18351 0.00000 -0.00385

_iza_sc_Energy_eV_TO2 = 0.084028

_iza_sc_FrameworkDensity = 16.259728

_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 0.189272 0.145980 0.497039
EDGE 1 0.189272 -0.145980 0.497039
EDGE 1 0.189741 0.145933 0.002147
EDGE 1 0.189741 0.145933 1.002147
EDGE 1 -0.189741 0.145933 -0.002147
ATOM 2 4 0.189741 0.145933 0.002147
EDGE 2 0.189741 -0.145933 0.002147
EDGE 2 0.189272 0.145980 0.497039
EDGE 2 0.189272 0.145980 -0.502961
EDGE 2 -0.189272 0.145980 -0.497039

#MMJT_TO_anneal_parms 23 10.849598880 11.062474474 5.545367928 2.309664388 0.189272065 0.145979776 0.497039405 0.189740554 0.145933460 0.002147024 0.183090019 0.486856745 0.284698254 0.192847110 0.375138173 0.278296400 0.188798534 0.866466661 0.000369640 0.196959990 -0.247027572 0.183514024 -0.003847400 0.084028132
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 21 0
# 0 0 1
# 0 1 1
# 0 3 1
# 1 21 1

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10L_2_6657

CIF file

CGD file