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10L_2_6230

Structure Data

Name

10L_2_6230

Type Code

cqe

Spacegroup

P 2/m

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

5.906

UC volume (Å³)

1354.541

avg. TD₁₀

216

Lattice Parameters

12.298

42.895

7.021

90.000

158.548

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_10L_2_6230_2D_bgbmin.cif
# energy = 0.517200
#FD = 5.91 T-atoms/1000 Angstroms^3

_cell_length_a           12.2981
_cell_length_b           42.8946
_cell_length_c           7.0210
_cell_angle_alpha        90.0000
_cell_angle_beta         158.5479
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14184 0.27926 0.06037
O O_11_1 0.00000 0.25662 1.00000
O O_12_1 0.22917 0.26702 0.98746
O O_12_2 0.16901 0.29220 0.51567
O O_12_3 0.38813 0.30657 0.52588
Si Si2 0.25997 0.29702 0.88484
O O_22_1 0.00000 0.32319 0.50000

_iza_sc_Energy_eV_TO2 = 0.517200

_iza_sc_FrameworkDensity = 5.906092

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 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 0.141837 0.279264 0.060370
EDGE 1 -0.141837 0.279264 -0.060370
EDGE 1 0.259972 0.297018 -0.115162
EDGE 1 -0.259972 0.297018 -0.884838
EDGE 1 0.740028 0.297018 1.115162
ATOM 2 4 0.259972 0.297018 0.884838
EDGE 2 -0.259972 0.297018 0.115162
EDGE 2 0.141837 0.279264 1.060370
EDGE 2 -0.141837 0.279264 -0.060370
EDGE 2 0.858163 0.279264 1.939630

#MMJT_TO_anneal_parms 21 12.298053490 42.894586848 7.020996833 2.767183270 0.141837388 0.279264084 0.060370138 0.259971824 0.297018281 0.884838046 0.256622559 0.229167971 0.267015071 0.987462875 0.169005724 0.292195237 0.515669730 0.388133558 0.306573327 0.525883214 0.323191636 0.517200281
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 3 0
# 0 2 1
# 0 3 1
# 0 8 1
# 1 4 1

Viewer

10L_2_6230

CIF file

CGD file