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10L_2_7741

Structure Data

Name

10L_2_7741

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

1.806

UC volume (Å³)

3322.892

avg. TD₁₀

Lattice Parameters

12.087

98.901

2.791

90.000

84.809

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_7741_1D_bgbmin.cif
# energy = 0.100894
#FD = 1.81 T-atoms/1000 Angstroms^3

_cell_length_a           12.0868
_cell_length_b           98.9006
_cell_length_c           2.7912
_cell_angle_alpha        90.0000
_cell_angle_beta         84.8089
_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 0.37672 0.22671 0.04830
O O_11_1 0.31405 0.23108 0.57286
O O_11_2 0.50000 0.23338 1.00000
O O_12_1 0.39172 0.21038 0.04243
Si Si2 0.50000 0.20061 1.00000
O O_22_1 0.50000 0.19182 0.50000

_iza_sc_Energy_eV_TO2 = 0.100894

_iza_sc_FrameworkDensity = 1.805646

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.376721 0.226710 0.048304
EDGE 1 0.376721 0.226710 1.048304
EDGE 1 0.623279 0.226710 -0.048304
EDGE 1 0.500000 0.200609 0.000000
EDGE 1 0.376721 0.226710 -0.951696
ATOM 2 4 0.500000 0.200609 1.000000
EDGE 2 0.500000 0.200609 2.000000
EDGE 2 0.376721 0.226710 1.048304
EDGE 2 0.500000 0.200609 0.000000
EDGE 2 0.623279 0.226710 0.951696

#MMJT_TO_anneal_parms 16 12.086762365 98.900587177 2.791223526 1.480194992 0.376721415 0.226710197 0.048303643 0.200608813 0.314046314 0.231082440 0.572860551 0.233382644 0.391724145 0.210381262 0.042429778 0.191824405 0.100893656
# Graph Descriptor
# 10
# 2
# 0 6 
# 4
# 0 1 0
# 0 6 0
# 0 2 1
# 1 1 1

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10L_2_7741

CIF file

CGD file