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12L_2_78703

Structure Data

Name

12L_2_78703

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

2.257

UC volume (Å³)

7089.955

avg. TD₁₀

Lattice Parameters

27.845

9.652

39.153

90.000

137.642

90.000

Topological Data

CS and VS

CS T1	1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4
VS T1	3.4.3.0.3.0

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_78703_1D_bgbmin.cif
# energy = 0.630132
#FD = 2.26 T-atoms/1000 Angstroms^3

_cell_length_a           27.8445
_cell_length_b           9.6522
_cell_length_c           39.1534
_cell_angle_alpha        90.0000
_cell_angle_beta         137.6417
_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 0.06613 0.15782 0.01319
O O_11_1 0.00000 0.12168 1.00000
O O_11_2 0.09785 0.00000 0.01951
O O_12_1 0.39492 0.25000 0.93520
O O_12_2 0.48001 0.24999 0.03984
Si Si2 0.45501 0.15781 0.94467
O O_22_1 0.50000 0.12169 1.00000
O O_22_2 0.43344 0.00000 0.91814

_iza_sc_Energy_eV_TO2 = 0.630132

_iza_sc_FrameworkDensity = 2.256720

_iza_sc_avgTD10 = 42.000

loop_
_iza_sc_CoordinationSequence
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4

loop_
_iza_sc_VertexSymbols
3.4.3.0.3.0
3.4.3.0.3.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.066130 0.157816 0.013194
EDGE 1 -0.066130 0.157816 -0.013194
EDGE 1 0.066130 -0.157816 0.013194
EDGE 1 0.044991 0.342188 0.055329
EDGE 1 -0.044991 0.342188 -0.055329
ATOM 2 4 0.455009 0.157812 0.944671
EDGE 2 0.544991 0.157812 1.055329
EDGE 2 0.455009 -0.157812 0.944671
EDGE 2 0.433870 0.342184 0.986806
EDGE 2 0.566130 0.342184 1.013194

#MMJT_TO_anneal_parms 22 27.844497704 9.652176389 39.153392590 2.402300721 0.066129545 0.157815552 0.013194231 0.455008968 0.157811907 0.944671460 0.121684637 0.097846519 0.019514993 0.394920823 0.250000990 0.935198030 0.480007840 0.249986815 0.039840519 0.121685531 0.433435860 0.918136551 0.630132280
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 16 1
# 0 26 1
# 1 8 1
# 1 18 1

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12L_2_78703

CIF file

CGD file