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13L_2_120040

Structure Data

Name

13L_2_120040

Type Code

cqc

Spacegroup

P 2/c

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

16.060

UC volume (Å³)

498.147

avg. TD₁₀

218

Lattice Parameters

12.617

4.977

13.188

90.000

143.022

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T2	3.6.4.6.0.0

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_13L_2_120040_2D_bgbmin.cif
# energy = 0.591683
#FD = 16.06 T-atoms/1000 Angstroms^3

_cell_length_a           12.6171
_cell_length_b           4.9770
_cell_length_c           13.1883
_cell_angle_alpha        90.0000
_cell_angle_beta         143.0220
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03032 0.81662 0.15597
O O_11_1 0.00000 0.73195 0.25000
O O_12_1 0.21096 0.63618 0.24884
O O_12_2 0.07962 0.13353 0.18961
O O_12_3 0.16149 0.22677 0.05257
Si Si2 0.15245 0.34294 0.16085
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.591683

_iza_sc_FrameworkDensity = 16.059749

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56 
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.030321 0.816622 0.155974
EDGE 1 -0.030321 0.816622 0.344026
EDGE 1 0.152446 0.342943 0.160851
EDGE 1 0.152446 1.342943 0.160851
EDGE 1 -0.152446 0.657057 -0.160851
ATOM 2 4 0.152446 0.342943 0.160851
EDGE 2 -0.152446 0.657057 -0.160851
EDGE 2 0.030321 0.816622 0.155974
EDGE 2 0.030321 -0.183378 0.155974
EDGE 2 -0.030321 0.183378 -0.155974

#MMJT_TO_anneal_parms 20 12.617056221 4.976956057 13.188261768 2.496204457 0.030321388 0.816622119 0.155973909 0.152445620 0.342942808 0.160851148 0.731948867 0.210957111 0.636182510 0.248838495 0.079616217 0.133526879 0.189610687 0.161492130 0.226771215 0.052571338 0.591682728
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 1 1
# 0 11 1
# 1 11 1

Viewer

13L_2_120040

CIF file

CGD file