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10L_2_12

Structure Data

Name

10L_2_12

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

16.677

UC volume (Å³)

479.724

avg. TD₁₀

136

Lattice Parameters

12.408

12.987

2.980

90.000

92.587

90.000

Topological Data

CS and VS

CS T1	1 4 9 13 16 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.5.4.5_{2}.4.0
CS T2	1 4 9 12 12 14 16 16 16 16 16 16 16 16 16 16
VS T2	4.4.4.5_{3}.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_10L_2_12_1D_bgbmin.cif
# energy = 0.681007
#FD = 16.68 T-atoms/1000 Angstroms^3

_cell_length_a           12.4079
_cell_length_b           12.9869
_cell_length_c           2.9801
_cell_angle_alpha        90.0000
_cell_angle_beta         92.5872
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13237 0.32489 0.03507
O O_11_1 0.17342 0.37402 0.54267
O O_11_2 0.00000 0.33604 1.00000
O O_12_1 0.17435 0.20115 0.06060
Si Si2 0.09824 0.11620 0.29919
O O_22_1 0.00000 0.09115 1.00000
O O_22_2 0.00000 0.17433 0.50000
O O_22_3 0.14371 0.00000 0.46878

_iza_sc_Energy_eV_TO2 = 0.681007

_iza_sc_FrameworkDensity = 16.676503

_iza_sc_avgTD10 = 135.500

loop_
_iza_sc_CoordinationSequence
1 4 9 13 16 16 16 16 16 16 16 16 16 16 16 16 
1 4 9 12 12 14 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.4.0
4.4.4.5_{3}.5.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.132375 0.324890 0.035065
EDGE 1 0.132375 0.324890 1.035065
EDGE 1 -0.132375 0.324890 -0.035065
EDGE 1 0.098235 0.116198 0.299188
EDGE 1 0.132375 0.324890 -0.964935
ATOM 2 4 0.098235 0.116198 0.299188
EDGE 2 -0.098235 0.116198 -0.299188
EDGE 2 -0.098235 0.116198 0.700812
EDGE 2 0.098235 -0.116198 0.299188
EDGE 2 0.132375 0.324890 0.035065

#MMJT_TO_anneal_parms 21 12.407926356 12.986870381 2.980054420 1.615950843 0.132374998 0.324890247 0.035065351 0.098235327 0.116197702 0.299187995 0.173419375 0.374024212 0.542671399 0.336043806 0.174354832 0.201152208 0.060603521 0.091152650 0.174332045 0.143712740 0.468778465 0.681007436
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 1 0
# 0 3 0
# 0 0 1
# 1 3 1
# 1 4 1
# 1 21 1

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10L_2_12

CIF file

CGD file