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81L_2_6825

Structure Data

Name

81L_2_6825

Type Code

cqe

Spacegroup

P -4

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

12.342

UC volume (Å³)

648.227

avg. TD₁₀

216

Lattice Parameters

5.473

21.645

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_81L_2_6825_2D_bgbmin.cif
# energy = 0.873691
#FD = 12.34 T-atoms/1000 Angstroms^3

_cell_length_a           5.4725
_cell_length_b           5.4725
_cell_length_c           21.6449
_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 0.14610 0.14417 0.34062
O O_11_1 0.00000 0.00000 0.39454
O O_12_1 0.10736 0.30626 0.67143
O O_12_2 0.26130 0.40649 0.36369
O O_12_3 0.26096 0.02088 0.71759
Si Si2 0.38529 0.27879 0.69273
O O_22_1 0.50000 0.50000 0.73864

_iza_sc_Energy_eV_TO2 = 0.873691

_iza_sc_FrameworkDensity = 12.341519

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.146097 0.144173 0.340621
EDGE 1 -0.146097 -0.144173 0.340621
EDGE 1 0.278786 -0.385285 0.307267
EDGE 1 0.278786 0.614715 0.307267
EDGE 1 -0.278786 0.385285 0.307267
ATOM 2 4 0.385285 0.278786 0.692733
EDGE 2 0.614715 0.721214 0.692733
EDGE 2 -0.144173 0.146097 0.659379
EDGE 2 0.855827 0.146097 0.659379
EDGE 2 0.144173 -0.146097 0.659379

#MMJT_TO_anneal_parms 19 5.472463382 21.644903320 0.146096913 0.144173017 0.340621435 0.385285216 0.278785784 0.692733071 0.394539445 0.107363868 0.306262688 0.671427642 0.261295515 0.406491153 0.363686681 0.260957026 0.020881756 0.717589687 0.738639552 0.873690669
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 16 1
# 0 19 1
# 0 22 1
# 1 12 1

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81L_2_6825

CIF file

CGD file