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10L_2_1237

Structure Data

Name

10L_2_1237

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

29.540

UC volume (Å³)

270.817

avg. TD₁₀

593

Lattice Parameters

18.071

6.230

2.981

90.000

126.198

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 48 64 80 96 112 128 144 160 176 192 208
VS T1	4.4.4.8_{2}.8_{2}.0
CS T2	1 4 9 18 32 48 64 80 96 112 128 144 160 176 192 208
VS T2	4.8_{2}.4.8_{2}.4.0

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_1237_2D_bgbmin.cif
# energy = 0.544240
#FD = 29.54 T-atoms/1000 Angstroms^3

_cell_length_a           18.0714
_cell_length_b           6.2296
_cell_length_c           2.9810
_cell_angle_alpha        90.0000
_cell_angle_beta         126.1981
_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 0.30093 0.24215 0.05502
O O_11_1 0.34701 0.29774 0.72021
O O_11_2 0.31784 0.00000 0.11587
O O_12_1 0.19069 0.26808 0.65563
Si Si2 0.09719 0.25047 0.61560
O O_22_1 0.00000 0.23960 1.00000
O O_22_2 0.10440 0.00000 0.88042
O O_22_3 0.09395 0.50000 0.84234

_iza_sc_Energy_eV_TO2 = 0.544240

_iza_sc_FrameworkDensity = 29.539968

_iza_sc_avgTD10 = 592.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 64 80 96 112 128 144 160 176 192 208 
1 4 9 18 32 48 64 80 96 112 128 144 160 176 192 208

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.0
4.4.4.8_{2}.8_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.300930 0.242146 0.055019
EDGE 1 0.300930 0.242146 1.055019
EDGE 1 0.300930 -0.242146 0.055019
EDGE 1 0.097188 0.250466 -0.384402
EDGE 1 0.300930 0.242146 -0.944981
ATOM 2 4 0.097188 0.250466 0.615598
EDGE 2 -0.097188 0.250466 -0.615598
EDGE 2 0.097188 -0.250466 0.615598
EDGE 2 0.097188 0.749534 0.615598
EDGE 2 0.300930 0.242146 1.055019

#MMJT_TO_anneal_parms 23 18.071384455 6.229637543 2.981006744 2.202572088 0.300930097 0.242146150 0.055018947 0.097188464 0.250465748 0.615597794 0.347012750 0.297744483 0.720206271 0.317843296 0.115874347 0.190691216 0.268076376 0.655626478 0.239600792 0.104399139 0.880423195 0.093947984 0.842343754 0.544240071
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 1 0
# 0 21 0
# 0 2 1
# 1 3 1
# 1 21 1
# 1 24 1

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10L_2_1237

CIF file

CGD file