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11L_2_55735

Structure Data

Name

11L_2_55735

Type Code

cqc

Spacegroup

P 21/m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

17.439

UC volume (Å³)

458.737

avg. TD₁₀

218

Lattice Parameters

4.991

11.473

16.789

90.000

151.500

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T2	3.4.3.6.0.0

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_11L_2_55735_2D_bgbmin.cif
# energy = 0.619612
#FD = 17.44 T-atoms/1000 Angstroms^3

_cell_length_a           4.9908
_cell_length_b           11.4734
_cell_length_c           16.7893
_cell_angle_alpha        90.0000
_cell_angle_beta         151.4996
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31900 0.00861 0.16124
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 -0.06518 0.12500 1.06988
O O_12_2 1.14755 -0.09790 0.17469
O O_12_3 0.84524 -0.01986 0.23972
Si Si2 0.27587 0.12156 0.86232
O O_22_1 0.13377 0.25000 0.78915

_iza_sc_Energy_eV_TO2 = 0.619612

_iza_sc_FrameworkDensity = 17.439094

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65 
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.318996 0.008612 0.161242
EDGE 1 -0.318996 -0.008612 -0.161242
EDGE 1 -0.724130 0.121560 -0.137676
EDGE 1 -0.275870 -0.121560 0.137676
EDGE 1 0.724130 -0.121560 0.137676
ATOM 2 4 0.275870 0.121560 0.862324
EDGE 2 0.275870 0.378440 0.862324
EDGE 2 1.318996 0.008612 1.161242
EDGE 2 -0.318996 -0.008612 0.838758
EDGE 2 0.681004 -0.008612 0.838758

#MMJT_TO_anneal_parms 21 4.990848260 11.473353192 16.789332024 2.644167528 0.318995871 0.008612036 0.161242446 0.275870204 0.121559769 0.862323896 -0.065180703 0.124998869 1.069876539 1.147546032 -0.097901380 0.174688234 0.845242416 -0.019863736 0.239724172 0.133770059 0.789153693 0.619611807
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 8 1
# 0 10 1
# 0 13 1
# 1 18 1

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11L_2_55735

CIF file

CGD file