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12L_2_176

Structure Data

Name

12L_2_176

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.88

FD (T/1000 Å³)

32.706

UC volume (Å³)

489.200

avg. TD₁₀

676

Lattice Parameters

8.798

28.434

2.868

90.000

137.007

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 59 76 92 108 124 140 156 172 188 204 220
VS T1	4.6_{2}.4.8_{2}.6.6
CS T2	1 4 10 22 40 59 76 92 108 124 140 156 172 188 204 220
VS T2	4.6_{3}.4.8_{2}.8_{3}.10_{2}

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_176_2D_bgbmin.cif
# energy = 0.879371
#FD = 32.71 T-atoms/1000 Angstroms^3

_cell_length_a           8.7977
_cell_length_b           28.4341
_cell_length_c           2.8678
_cell_angle_alpha        90.0000
_cell_angle_beta         137.0067
_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 0.24610 0.15858 0.76877
O O_11_1 0.34894 0.17938 1.50419
O O_11_2 0.00000 0.17047 1.00000
O O_12_1 0.26120 0.10340 0.95635
Si Si2 0.24224 0.05269 0.22136
O O_22_1 0.00000 0.04881 1.00000
O O_22_2 0.50000 0.04912 1.00000
O O_22_3 0.25673 0.00000 0.01438

_iza_sc_Energy_eV_TO2 = 0.879371

_iza_sc_FrameworkDensity = 32.706204

_iza_sc_avgTD10 = 675.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 59 76 92 108 124 140 156 172 188 204 220 
1 4 10 22 40 59 76 92 108 124 140 156 172 188 204 220

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.6.6
4.6_{3}.4.8_{2}.8_{3}.10_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.246098 0.158576 0.768774
EDGE 1 0.246098 0.158576 1.768774
EDGE 1 -0.246098 0.158576 -0.768774
EDGE 1 0.242238 0.052691 1.221362
EDGE 1 0.246098 0.158576 -0.231226
ATOM 2 4 0.242238 0.052691 0.221362
EDGE 2 -0.242238 0.052691 -0.221362
EDGE 2 0.757762 0.052691 1.778638
EDGE 2 0.242238 -0.052691 0.221362
EDGE 2 0.246098 0.158576 -0.231226

#MMJT_TO_anneal_parms 21 8.797680056 28.434129708 2.867827684 2.391218394 0.246097953 0.158575626 0.768773917 0.242238321 0.052691440 0.221362451 0.348941780 0.179382328 1.504187971 0.170472177 0.261197521 0.103397178 0.956347175 0.048811578 0.049119994 0.256729987 0.014384279 0.879370565
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 1 0
# 0 3 0
# 0 1 1
# 1 3 1
# 1 8 1
# 1 18 1

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12L_2_176

CIF file

CGD file