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12L_2_97525

Structure Data

Name

12L_2_97525

Type Code

cqc

Spacegroup

C 2/m

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

11.159

UC volume (Å³)

1433.792

avg. TD₁₀

218

Lattice Parameters

28.186

12.056

4.985

90.000

122.180

90.000

Topological Data

CS and VS

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

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_12L_2_97525_2D_bgbmin.cif
# energy = 0.590484
#FD = 11.16 T-atoms/1000 Angstroms^3

_cell_length_a           28.1864
_cell_length_b           12.0559
_cell_length_c           4.9852
_cell_angle_alpha        90.0000
_cell_angle_beta         122.1801
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30423 0.24576 0.00595
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.33120 0.21683 0.37911
O O_12_2 0.30223 0.14337 0.78934
O O_12_3 0.21945 0.13674 0.17913
Si Si2 0.28915 0.12533 0.43382
O O_22_1 0.30736 0.00000 0.40915

_iza_sc_Energy_eV_TO2 = 0.590484

_iza_sc_FrameworkDensity = 11.159250

_iza_sc_avgTD10 = 217.500

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

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.304229 0.245759 0.005946
EDGE 1 0.195771 0.254241 -0.005946
EDGE 1 0.289151 0.125329 0.433824
EDGE 1 0.289151 0.125329 -0.566176
EDGE 1 0.210849 0.374671 -0.433824
ATOM 2 4 0.289151 0.125329 0.433824
EDGE 2 0.289151 -0.125329 0.433824
EDGE 2 0.304229 0.245759 0.005946
EDGE 2 0.304229 0.245759 1.005946
EDGE 2 0.195771 0.254241 -0.005946

#MMJT_TO_anneal_parms 21 28.186415288 12.055903722 4.985178123 2.132444253 0.304229175 0.245758813 0.005946164 0.289150566 0.125329174 0.433823813 0.331200994 0.216833556 0.379110017 0.302232419 0.143368306 0.789336523 0.219454565 0.136741276 0.179131482 0.307356126 0.409145889 0.590483694
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 15 0
# 0 0 1
# 0 2 1
# 0 15 1
# 1 18 1

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12L_2_97525

CIF file

CGD file