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85L_2_1799

Structure Data

Name

85L_2_1799

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

21.679

UC volume (Å³)

738.028

avg. TD₁₀

526

Lattice Parameters

7.226

14.134

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 36 51 60 72 83 93 103 114 125 135 146 157
VS T1	4.5.5.5.6.8
CS T2	1 4 11 22 33 45 57 68 80 92 102 111 123 135 144 154
VS T2	4.6_{2}.5.6.5.6

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_85L_2_1799_2D_bgbmin.cif
# energy = 0.289803
#FD = 21.68 T-atoms/1000 Angstroms^3

_cell_length_a           7.2262
_cell_length_b           7.2262
_cell_length_c           14.1336
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n:1'
_symmetry_Int_Tables_number 85

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21633 0.00000 0.27653
O O_11_1 0.50000 0.50000 0.30583
O O_11_2 0.31785 -0.17879 0.31973
O O_12_1 0.24550 -0.06492 0.16605
Si Si2 0.24983 0.32702 0.10864
O O_22_1 0.04693 0.25180 0.13559
O O_22_2 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.289803

_iza_sc_FrameworkDensity = 21.679279

_iza_sc_avgTD10 = 525.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 36 51 60 72 83 93 103 114 125 135 146 157 
1 4 11 22 33 45 57 68 80 92 102 111 123 135 144 154

loop_
_iza_sc_VertexSymbols
4.5.5.5.6.8
4.6_{2}.5.6.5.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.216330 0.000000 0.276528
EDGE 1 -0.216330 -0.000000 0.276528
EDGE 1 0.500000 -0.283670 0.276528
EDGE 1 0.172979 -0.250168 0.108644
EDGE 1 0.500000 0.283670 0.276528
ATOM 2 4 0.249832 0.327021 0.108644
EDGE 2 0.172979 0.749832 0.108644
EDGE 2 0.250168 0.172979 -0.108644
EDGE 2 0.500000 0.283670 0.276528
EDGE 2 -0.172979 0.250168 0.108644

#MMJT_TO_anneal_parms 18 7.226224005 14.133584004 0.216330243 0.000000012 0.276527768 0.249831983 0.327020720 0.108644134 0.305828591 0.317850804 -0.178786761 0.319731998 0.245500934 -0.064923420 0.166048794 0.046934130 0.251799839 0.135587958 0.289802964
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 6 0
# 0 6 1
# 1 5 1
# 1 9 1

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85L_2_1799

CIF file

CGD file