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14L_2_133760

Structure Data

Name

14L_2_133760

Type Code

n/a

Spacegroup

P 21/c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.168

UC volume (Å³)

527.426

avg. TD₁₀

303

Lattice Parameters

11.361

9.010

5.204

90.000

98.069

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_14L_2_133760_2D_bgbmin.cif
# energy = 0.009649
#FD = 15.17 T-atoms/1000 Angstroms^3

_cell_length_a           11.3612
_cell_length_b           9.0101
_cell_length_c           5.2039
_cell_angle_alpha        90.0000
_cell_angle_beta         98.0692
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.64306 0.16500 0.09842
O O_11_1 0.68910 0.22258 0.39048
O O_12_1 0.49997 0.16017 0.05311
O O_12_2 0.69485 -0.00001 1.05984
Si Si2 0.35690 0.16502 0.01068
O O_22_1 0.31087 0.22247 0.27461

_iza_sc_Energy_eV_TO2 = 0.009649

_iza_sc_FrameworkDensity = 15.168001

_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 0.643058 0.165000 0.098417
EDGE 1 0.643058 0.335000 0.598417
EDGE 1 0.356901 0.165016 0.010685
EDGE 1 0.643099 -0.165016 -0.010685
EDGE 1 0.643058 0.335000 -0.401583
ATOM 2 4 0.356901 0.165016 0.010685
EDGE 2 0.356901 0.334984 0.510685
EDGE 2 0.643058 0.165000 0.098417
EDGE 2 0.356942 -0.165000 -0.098417
EDGE 2 0.356901 0.334984 -0.489315

#MMJT_TO_anneal_parms 22 11.361198567 9.010106019 5.203898759 1.711630311 0.643057539 0.164999723 0.098416705 0.356901420 0.165016105 0.010684684 0.689102899 0.222575810 0.390482137 0.499972656 0.160165682 0.053105691 0.694851161 -0.000009030 1.059841230 0.310867348 0.222466302 0.274611705 0.009649195
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 18 0
# 0 0 1
# 0 12 1
# 1 18 1

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14L_2_133760

CIF file

CGD file