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12L_2_19253

Structure Data

Name

12L_2_19253

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

32.043

UC volume (Å³)

499.320

avg. TD₁₀

636

Lattice Parameters

3.926

25.040

5.123

90.000

97.486

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 42 60 74 85 99 113 127 141 155 169 183 197
VS T1	6.6.6.6_{2}.6.6_{2}
CS T2	1 4 10 22 42 61 72 83 97 111 125 139 153 167 181 195
VS T2	4.6.4.6_{2}.6.8_{3}

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_19253_2D_bgbmin.cif
# energy = 0.526970
#FD = 32.04 T-atoms/1000 Angstroms^3

_cell_length_a           3.9256
_cell_length_b           25.0399
_cell_length_c           5.1234
_cell_angle_alpha        90.0000
_cell_angle_beta         97.4861
_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 0.25401 0.16433 0.28676
O O_11_1 0.00000 0.18470 1.00000
O O_11_2 0.00000 0.15448 0.50000
O O_11_3 0.50000 0.20433 0.50000
O O_12_1 0.48140 0.10954 0.24453
Si Si2 0.25645 0.05681 0.76607
O O_22_1 0.00000 0.05425 0.50000
O O_22_2 0.00000 0.05485 1.00000
O O_22_3 0.45897 0.00000 0.75502

_iza_sc_Energy_eV_TO2 = 0.526970

_iza_sc_FrameworkDensity = 32.043200

_iza_sc_avgTD10 = 635.500

loop_
_iza_sc_CoordinationSequence
1 4 12 26 42 60 74 85 99 113 127 141 155 169 183 197 
1 4 10 22 42 61 72 83 97 111 125 139 153 167 181 195

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6.6_{2}
4.6.4.6_{2}.6.8_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.254009 0.164325 0.286758
EDGE 1 -0.254009 0.164325 -0.286758
EDGE 1 -0.254009 0.164325 0.713242
EDGE 1 0.745991 0.164325 0.713242
EDGE 1 0.743550 0.056807 0.233927
ATOM 2 4 0.256450 0.056807 0.766073
EDGE 2 -0.256450 0.056807 0.233927
EDGE 2 -0.256450 0.056807 1.233927
EDGE 2 0.256450 -0.056807 0.766073
EDGE 2 0.745991 0.164325 0.713242

#MMJT_TO_anneal_parms 20 3.925628809 25.039886611 5.123421026 1.701452577 0.254009313 0.164325284 0.286757700 0.256450255 0.056806617 0.766072898 0.184695754 0.154477801 0.204330039 0.481402759 0.109537372 0.244531982 0.054247282 0.054850166 0.458971576 0.755020456 0.526969728
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 7 0
# 0 7 1
# 1 4 1
# 1 5 1
# 1 18 1

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12L_2_19253

CIF file

CGD file