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12L_2_18955

Structure Data

Name

12L_2_18955

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

31.722

UC volume (Å³)

504.392

avg. TD₁₀

572

Lattice Parameters

4.267

25.001

5.728

90.000

124.364

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 39 54 67 78 90 102 114 126 138 150 162 174
VS T1	6.6.6.6_{5}.6_{3}.8_{2}
CS T2	1 4 10 20 34 49 63 76 88 100 112 124 136 148 160 172
VS T2	4.6.4.6_{3}.6_{2}.6_{2}

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_12L_2_18955_2D_bgbmin.cif
# energy = 0.825541
#FD = 31.72 T-atoms/1000 Angstroms^3

_cell_length_a           4.2669
_cell_length_b           25.0011
_cell_length_c           5.7279
_cell_angle_alpha        90.0000
_cell_angle_beta         124.3639
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04019 0.11380 0.28798
O O_11_1 0.00000 0.08841 1.00000
O O_11_2 0.00000 0.07313 0.50000
O O_11_3 0.50000 0.12694 0.50000
O O_12_1 0.29496 0.16215 0.80517
Si Si2 0.49971 0.21914 0.78305
O O_22_1 0.50000 0.22545 0.50000
O O_22_2 0.05683 0.22631 0.07442

_iza_sc_Energy_eV_TO2 = 0.825541

_iza_sc_FrameworkDensity = 31.721583

_iza_sc_avgTD10 = 571.500

loop_
_iza_sc_CoordinationSequence
1 4 12 25 39 54 67 78 90 102 114 126 138 150 162 174 
1 4 10 20 34 49 63 76 88 100 112 124 136 148 160 172

loop_
_iza_sc_VertexSymbols
6.6.6.6_{5}.6_{3}.8_{2}
4.6.4.6_{3}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.040189 0.113800 0.287975
EDGE 1 -0.040189 0.113800 -0.287975
EDGE 1 -0.040189 0.113800 0.712025
EDGE 1 0.959811 0.113800 0.712025
EDGE 1 -0.499706 0.219142 0.216949
ATOM 2 4 0.499706 0.219142 0.783051
EDGE 2 0.500294 0.219142 0.216949
EDGE 2 0.999706 0.280858 0.783051
EDGE 2 -0.040189 0.113800 0.712025
EDGE 2 -0.000294 0.280858 0.783051

#MMJT_TO_anneal_parms 20 4.266863209 25.001081685 5.727919954 2.170560372 0.040188766 0.113799808 0.287975438 0.499706011 0.219141530 0.783050620 0.088406813 0.073130382 0.126941949 0.294958300 0.162150577 0.805171477 0.225454761 0.056829361 0.226308638 0.074422949 0.825541073
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 4 0
# 0 7 0
# 0 4 1
# 1 7 1
# 1 21 1

Viewer

12L_2_18955

CIF file

CGD file