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12L_2_97501

Structure Data

Name

12L_2_97501

Type Code

cqc

Spacegroup

C 2/m

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

13.485

UC volume (Å³)

1186.528

avg. TD₁₀

218

Lattice Parameters

35.391

12.288

4.996

90.000

146.901

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_12L_2_97501_2D_bgbmin.cif
# energy = 0.719739
#FD = 13.48 T-atoms/1000 Angstroms^3

_cell_length_a           35.3911
_cell_length_b           12.2876
_cell_length_c           4.9964
_cell_angle_alpha        90.0000
_cell_angle_beta         146.9012
_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 0.21910 0.16590 0.00078
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.22285 0.10183 -0.25480
O O_12_2 0.27197 0.12111 0.54097
O O_12_3 0.33646 0.23536 0.26290
Si Si2 0.29739 0.11397 0.00004
O O_22_1 0.34299 0.00000 0.30758

_iza_sc_Energy_eV_TO2 = 0.719739

_iza_sc_FrameworkDensity = 13.484743

_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 0.219096 0.165896 0.000777
EDGE 1 0.280904 0.334104 -0.000777
EDGE 1 0.297392 0.113971 0.000036
EDGE 1 0.297392 0.113971 1.000036
EDGE 1 0.202608 0.386029 -0.000036
ATOM 2 4 0.297392 0.113971 0.000036
EDGE 2 0.297392 -0.113971 0.000036
EDGE 2 0.219096 0.165896 0.000777
EDGE 2 0.219096 0.165896 -0.999223
EDGE 2 0.280904 0.334104 -0.000777

#MMJT_TO_anneal_parms 21 35.391075041 12.287605027 4.996392241 2.563909608 0.219095752 0.165895766 0.000777019 0.297392258 0.113970560 0.000036417 0.222851555 0.101833629 -0.254803090 0.271967101 0.121105266 0.540971951 0.336464079 0.235362106 0.262900462 0.342991393 0.307580119 0.719738922
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 15 0
# 0 0 1
# 0 1 1
# 0 15 1
# 1 18 1

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12L_2_97501

CIF file

CGD file