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12L_2_335

Structure Data

Name

12L_2_335

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

31.511

UC volume (Å³)

507.756

avg. TD₁₀

707

Lattice Parameters

6.242

27.032

3.009

90.000

89.853

90.000

Topological Data

CS and VS

CS T1	1 4 12 28 47 63 81 97 113 129 145 161 177 193 209 225
VS T1	5_{2}.6.6.7_{2}.6.8_{3}
CS T2	1 4 10 22 44 60 79 93 111 125 143 157 175 189 207 221
VS T2	4.5.4.7.5.8

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_335_2D_bgbmin.cif
# energy = 0.612800
#FD = 31.51 T-atoms/1000 Angstroms^3

_cell_length_a           6.2423
_cell_length_b           27.0318
_cell_length_c           3.0091
_cell_angle_alpha        90.0000
_cell_angle_beta         89.8525
_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 0.24120 0.08626 0.00000
O O_11_1 0.29815 0.06198 0.49968
O O_11_2 0.00000 0.07589 1.00000
O O_12_1 0.26384 0.14576 0.99895
Si Si2 0.25097 0.19795 0.72933
O O_22_1 0.00000 0.19697 0.50000
O O_22_2 0.50000 0.20018 0.50000
O O_22_3 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.612800

_iza_sc_FrameworkDensity = 31.511343

_iza_sc_avgTD10 = 706.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 44 60 79 93 111 125 143 157 175 189 207 221 
1 4 12 28 47 63 81 97 113 129 145 161 177 193 209 225

loop_
_iza_sc_VertexSymbols
4.5.4.7.5.8
5_{2}.6.6.7_{2}.6.8_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.241201 0.086265 0.000000
EDGE 1 0.241201 0.086265 1.000000
EDGE 1 -0.241201 0.086265 -0.000000
EDGE 1 0.250966 0.197947 -0.270673
EDGE 1 0.241201 0.086265 -1.000000
ATOM 2 4 0.250966 0.197947 0.729327
EDGE 2 -0.250966 0.197947 0.270673
EDGE 2 0.749034 0.197947 0.270673
EDGE 2 0.249034 0.302053 1.270673
EDGE 2 0.241201 0.086265 1.000000

#MMJT_TO_anneal_parms 19 6.242284035 27.031818640 3.009093773 1.568222504 0.241200781 0.086264649 0.000000085 0.250966195 0.197946760 0.729327079 0.298152214 0.061977655 0.499684504 0.075892413 0.263839014 0.145764111 0.998945085 0.196966468 0.200178952 0.612799856
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 1 0
# 0 3 0
# 0 2 1
# 1 4 1
# 1 7 1
# 1 17 1

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12L_2_335

CIF file

CGD file