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10L_2_477

Structure Data

Name

10L_2_477

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

31.905

UC volume (Å³)

250.738

avg. TD₁₀

676

Lattice Parameters

6.653

14.115

2.873

90.000

68.317

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_10L_2_477_2D_bgbmin.cif
# energy = 0.936571
#FD = 31.91 T-atoms/1000 Angstroms^3

_cell_length_a           6.6528
_cell_length_b           14.1148
_cell_length_c           2.8735
_cell_angle_alpha        90.0000
_cell_angle_beta         68.3174
_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 0.23839 0.31448 0.50073
O O_11_1 0.31682 0.36265 0.92987
O O_11_2 0.00000 0.32652 0.50000
O O_12_1 0.26886 0.20499 0.65229
Si Si2 0.24677 0.10553 0.00001
O O_22_1 0.00000 0.10151 0.50000
O O_22_2 0.50000 0.09323 1.00000
O O_22_3 0.24891 0.00000 -0.24808

_iza_sc_Energy_eV_TO2 = 0.936571

_iza_sc_FrameworkDensity = 31.905058

_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 0.238387 0.314478 0.500726
EDGE 1 0.238387 0.314478 1.500726
EDGE 1 -0.238387 0.314478 0.499274
EDGE 1 0.246768 0.105529 1.000010
EDGE 1 0.238387 0.314478 -0.499274
ATOM 2 4 0.246768 0.105529 0.000010
EDGE 2 -0.246768 0.105529 0.999990
EDGE 2 0.753232 0.105529 -0.000010
EDGE 2 0.246768 -0.105529 0.000010
EDGE 2 0.238387 0.314478 -0.499274

#MMJT_TO_anneal_parms 21 6.652832604 14.114822542 2.873546299 1.192364058 0.238387160 0.314477964 0.500725765 0.246767528 0.105529168 0.000010049 0.316819205 0.362652958 0.929872396 0.326515161 0.268864382 0.204994438 0.652289318 0.101506612 0.093234421 0.248912317 -0.248083661 0.936571482
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 1 0
# 0 4 0
# 0 1 1
# 1 4 1
# 1 6 1
# 1 21 1

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10L_2_477

CIF file

CGD file