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81L_2_7550

Structure Data

Name

81L_2_7550

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

6.898

UC volume (Å³)

1159.755

avg. TD₁₀

270

Lattice Parameters

7.250

22.064

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77
VS T1	4.4.4.8.4.8

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_81L_2_7550_2D_bgbmin.cif
# energy = 0.020300
#FD = 6.90 T-atoms/1000 Angstroms^3

_cell_length_a           7.2500
_cell_length_b           7.2500
_cell_length_c           22.0643
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00033 0.29189 0.07290
O O_11_1 0.50000 0.00000 0.89995
O O_12_1 0.18359 0.18359 0.09574
O O_12_2 0.18197 0.18194 0.90421
O O_12_3 0.30057 -0.00003 0.00001
Si Si2 0.29188 0.00029 0.07292
O O_22_1 0.00000 0.50000 0.89992

_iza_sc_Energy_eV_TO2 = 0.020300

_iza_sc_FrameworkDensity = 6.897929

_iza_sc_avgTD10 = 269.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77 
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000329 0.291888 0.072904
EDGE 1 -0.000329 0.708112 0.072904
EDGE 1 0.291884 0.000294 0.072923
EDGE 1 -0.291884 -0.000294 0.072923
EDGE 1 -0.000294 0.291884 -0.072923
ATOM 2 4 0.291884 0.000294 0.072923
EDGE 2 0.708116 -0.000294 0.072923
EDGE 2 0.000329 0.291888 0.072904
EDGE 2 -0.000329 -0.291888 0.072904
EDGE 2 0.291888 -0.000329 -0.072904

#MMJT_TO_anneal_parms 19 7.250045139 22.064284821 0.000329195 0.291888056 0.072904301 0.291883948 0.000293774 0.072922692 0.899946899 0.183592281 0.183585256 0.095741823 0.181969238 0.181944638 0.904212720 0.300571733 -0.000029209 0.000008156 0.899918639 0.020299759
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 6 0
# 0 0 1
# 0 3 1
# 0 21 1
# 1 9 1

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81L_2_7550

CIF file

CGD file