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12L_2_99375

Structure Data

Name

12L_2_99375

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

9.140

UC volume (Å³)

1750.615

avg. TD₁₀

303

Lattice Parameters

72.760

9.157

36.188

90.000

175.836

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_12L_2_99375_2D_bgbmin.cif
# energy = 0.010252
#FD = 9.14 T-atoms/1000 Angstroms^3

_cell_length_a           72.7599
_cell_length_b           9.1566
_cell_length_c           36.1875
_cell_angle_alpha        90.0000
_cell_angle_beta         175.8360
_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 0.23334 0.16749 0.66332
O O_11_1 0.22864 0.00000 0.63945
O O_11_2 0.48005 0.24945 1.14139
O O_12_1 0.24464 0.16997 0.73043
Si Si2 0.25547 0.16750 0.79660
O O_22_1 0.26180 0.00000 0.82370
O O_22_2 0.49199 0.25131 0.68297

_iza_sc_Energy_eV_TO2 = 0.010252

_iza_sc_FrameworkDensity = 9.139683

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.233344 0.167488 0.663321
EDGE 1 0.233344 -0.167488 0.663321
EDGE 1 0.733344 0.332512 1.663321
EDGE 1 0.255468 0.167499 0.796597
EDGE 1 -0.266656 0.332512 -0.336679
ATOM 2 4 0.255468 0.167499 0.796597
EDGE 2 0.255468 -0.167499 0.796597
EDGE 2 0.755468 0.332501 1.796597
EDGE 2 0.233344 0.167488 0.663321
EDGE 2 -0.244532 0.332501 -0.203403

#MMJT_TO_anneal_parms 23 72.759919946 9.156645101 36.187456654 3.068917734 0.233343654 0.167488154 0.663321467 0.255468382 0.167498549 0.796597497 0.228635213 0.639449943 0.480046125 0.249449830 1.141389220 0.244641994 0.169972978 0.730429969 0.261802380 0.823700473 0.491986411 0.251306303 0.682971368 0.010252037
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 18 0
# 0 22 0
# 0 0 1
# 1 18 1
# 1 22 1

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12L_2_99375

CIF file

CGD file