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12L_2_2566

Structure Data

Name

12L_2_2566

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

31.719

UC volume (Å³)

504.431

avg. TD₁₀

638

Lattice Parameters

8.625

27.299

2.983

90.000

45.899

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 54 70 86 102 118 134 150 166 182 198 214
VS T1	4.5_{2}.4.8_{2}.8_{3}.0
CS T2	1 4 10 20 37 54 70 86 102 118 134 150 166 182 198 214
VS T2	4.5.4.8_{2}.5.0

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_2566_2D_bgbmin.cif
# energy = 0.571741
#FD = 31.72 T-atoms/1000 Angstroms^3

_cell_length_a           8.6254
_cell_length_b           27.2991
_cell_length_c           2.9832
_cell_angle_alpha        90.0000
_cell_angle_beta         45.8988
_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 0.24360 0.16231 0.01388
O O_11_1 0.29589 0.18745 0.40888
O O_11_2 0.00000 0.16840 0.50000
O O_12_1 0.27753 0.10379 -0.06320
Si Si2 0.25187 0.05214 0.25978
O O_22_1 0.00000 0.05582 1.00000
O O_22_2 0.50000 0.04921 1.00000
O O_22_3 0.24245 0.00000 0.00536

_iza_sc_Energy_eV_TO2 = 0.571741

_iza_sc_FrameworkDensity = 31.718919

_iza_sc_avgTD10 = 636.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 54 70 86 102 118 134 150 166 182 198 214 
1 4 10 21 37 54 70 86 102 118 134 150 166 182 198 214

loop_
_iza_sc_VertexSymbols
4.5.4.8_{2}.5.0
4.5_{2}.4.8_{2}.8_{3}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.243600 0.162314 0.013875
EDGE 1 0.243600 0.162314 1.013875
EDGE 1 -0.243600 0.162314 0.986125
EDGE 1 0.251866 0.052137 0.259785
EDGE 1 0.243600 0.162314 -0.986125
ATOM 2 4 0.251866 0.052137 0.259785
EDGE 2 -0.251866 0.052137 1.740215
EDGE 2 0.748134 0.052137 -0.259785
EDGE 2 0.251866 -0.052137 0.259785
EDGE 2 0.243600 0.162314 0.013875

#MMJT_TO_anneal_parms 21 8.625365517 27.299062529 2.983215528 0.801084503 0.243600063 0.162313512 0.013875468 0.251865819 0.052136970 0.259784609 0.295889425 0.187449229 0.408879191 0.168398793 0.277526487 0.103790539 -0.063195003 0.055819124 0.049207769 0.242449111 0.005361181 0.571741443
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 1 0
# 0 4 0
# 0 0 1
# 1 5 1
# 1 6 1
# 1 18 1

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12L_2_2566

CIF file

CGD file