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17L_2_60042

Structure Data

Name

17L_2_60042

Type Code

cqc

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

19.838

UC volume (Å³)

403.270

avg. TD₁₀

218

Lattice Parameters

8.318

5.088

9.529

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T2	3.4.3.6.0.0

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_17L_2_60042_2D_bgbmin.cif
# energy = 0.231050
#FD = 19.84 T-atoms/1000 Angstroms^3

_cell_length_a           8.3176
_cell_length_b           5.0882
_cell_length_c           9.5287
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15215 0.31904 0.33680
O O_11_1 0.00000 0.43432 0.25000
O O_12_1 0.09862 0.24918 0.49856
O O_12_2 0.20257 0.03174 0.27540
O O_12_3 0.30147 0.46292 0.66078
Si Si2 0.25137 0.17243 0.59927
O O_22_1 0.37658 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.231050

_iza_sc_FrameworkDensity = 19.837706

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56 
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.152146 0.319039 0.336802
EDGE 1 -0.152146 0.319039 0.163198
EDGE 1 0.251373 0.172431 0.599265
EDGE 1 0.251373 -0.172431 0.400735
EDGE 1 0.251373 0.827569 0.400735
ATOM 2 4 0.251373 0.172431 0.599265
EDGE 2 0.251373 -0.172431 0.400735
EDGE 2 0.152146 0.319039 0.336802
EDGE 2 0.152146 -0.319039 0.663198
EDGE 2 0.152146 0.680961 0.663198

#MMJT_TO_anneal_parms 20 8.317599166 5.088222191 9.528718395 0.152145958 0.319038704 0.336802433 0.251372601 0.172430885 0.599265466 0.434322516 0.098622327 0.249183669 0.498560833 0.202574986 0.031738360 0.275403944 0.301468138 0.462915797 0.660783253 0.376582697 0.231049879
# Graph Descriptor
# 17
# 2
# 0 0 
# 5
# 0 11 0
# 0 0 1
# 0 16 1
# 0 19 1
# 1 16 1

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17L_2_60042

CIF file

CGD file