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11L_2_25944

Structure Data

Name

11L_2_25944

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

9.694

UC volume (Å³)

825.273

avg. TD₁₀

Lattice Parameters

11.961

33.556

10.308

90.000

168.494

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_11L_2_25944_1D_bgbmin.cif
# energy = 0.181735
#FD = 9.69 T-atoms/1000 Angstroms^3

_cell_length_a           11.9611
_cell_length_b           33.5555
_cell_length_c           10.3084
_cell_angle_alpha        90.0000
_cell_angle_beta         168.4942
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.99771 0.00037 0.74746
O O_11_1 1.32085 -0.00484 0.97626
O O_12_1 0.12247 0.04399 0.94603
O O_12_2 1.30839 -0.03283 1.19156
Si Si2 0.35648 0.06563 0.33981
O O_22_1 -0.12744 0.09174 -0.13347

_iza_sc_Energy_eV_TO2 = 0.181735

_iza_sc_FrameworkDensity = 9.693743

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.997710 0.000368 0.747461
EDGE 1 1.997710 0.000368 1.747461
EDGE 1 1.356480 0.065632 1.339810
EDGE 1 1.643520 -0.065632 1.660190
EDGE 1 -0.002290 0.000368 -0.252539
ATOM 2 4 0.356480 0.065632 0.339810
EDGE 2 1.356480 0.065632 1.339810
EDGE 2 -0.002290 0.000368 -0.252539
EDGE 2 1.002290 -0.000368 1.252539
EDGE 2 -0.643520 0.065632 -0.660190

#MMJT_TO_anneal_parms 22 11.961130188 33.555493848 10.308367692 2.940777902 0.997710466 0.000367837 0.747461250 0.356480425 0.065631836 0.339810318 1.320852066 -0.004839477 0.976257988 0.122465896 0.043989333 0.946026152 1.308394581 -0.032828029 1.191560095 -0.127438120 0.091743293 -0.133468486 0.181735207
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 4 0
# 0 4 1
# 0 17 1
# 1 4 1

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11L_2_25944

CIF file

CGD file