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12L_2_126316

Structure Data

Name

12L_2_126316

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

7.781

UC volume (Å³)

1542.316

avg. TD₁₀

222

Lattice Parameters

64.014

13.246

15.921

90.000

173.440

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.6.4.4.0.0

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_12L_2_126316_2D_bgbmin.cif
# energy = 0.783943
#FD = 7.78 T-atoms/1000 Angstroms^3

_cell_length_a           64.0138
_cell_length_b           13.2458
_cell_length_c           15.9205
_cell_angle_alpha        90.0000
_cell_angle_beta         173.4395
_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 0.32947 0.10556 0.37833
O O_11_1 0.50000 0.09046 1.00000
O O_11_2 0.31574 0.00000 0.37972
O O_12_1 0.43581 0.19556 0.83292
O O_12_2 0.15109 0.16169 0.62554
Si Si2 0.50000 0.24998 1.00000

_iza_sc_Energy_eV_TO2 = 0.783943

_iza_sc_FrameworkDensity = 7.780531

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.6.4.4.0.0
3.6.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.329473 0.105563 0.378333
EDGE 1 0.670527 0.105563 1.621667
EDGE 1 0.329473 -0.105563 0.378333
EDGE 1 0.500000 0.249984 1.000000
EDGE 1 0.000000 0.250016 -1.000000
ATOM 2 4 0.500000 0.249984 1.000000
EDGE 2 0.329473 0.105563 0.378333
EDGE 2 0.170527 0.394437 -0.378333
EDGE 2 0.670527 0.105563 1.621667
EDGE 2 0.829473 0.394437 2.378333

#MMJT_TO_anneal_parms 17 64.013764253 13.245826963 15.920485018 3.027090762 0.329473035 0.105562559 0.378332790 0.249983825 0.090456914 0.315741037 0.379715130 0.435808098 0.195556986 0.832921467 0.151086755 0.161693050 0.625543524 0.783942890
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 8 0
# 0 18 0
# 0 0 1
# 0 15 1

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12L_2_126316

CIF file

CGD file