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10L_2_6028

Structure Data

Name

10L_2_6028

Type Code

cqe

Spacegroup

P 2/m

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

3.293

UC volume (Å³)

2429.107

avg. TD₁₀

216

Lattice Parameters

12.261

77.771

6.325

90.000

156.247

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 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_10L_2_6028_2D_bgbmin.cif
# energy = 0.480718
#FD = 3.29 T-atoms/1000 Angstroms^3

_cell_length_a           12.2605
_cell_length_b           77.7708
_cell_length_c           6.3247
_cell_angle_alpha        90.0000
_cell_angle_beta         156.2471
_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 0.12184 0.17954 0.37910
O O_11_1 0.00000 0.16508 1.00000
O O_12_1 0.25630 0.19707 0.48460
O O_12_2 0.16004 0.18180 -0.00449
O O_12_3 0.35955 0.17460 0.96863
Si Si2 0.41925 0.18955 0.56222
O O_22_1 0.50000 0.20185 0.50000

_iza_sc_Energy_eV_TO2 = 0.480718

_iza_sc_FrameworkDensity = 3.293381

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.121843 0.179545 0.379102
EDGE 1 -0.121843 0.179545 -0.379102
EDGE 1 0.419247 0.189553 0.562224
EDGE 1 -0.419247 0.189553 -0.562224
EDGE 1 0.580753 0.189553 1.437776
ATOM 2 4 0.419247 0.189553 0.562224
EDGE 2 0.580753 0.189553 0.437776
EDGE 2 0.121843 0.179545 0.379102
EDGE 2 -0.121843 0.179545 -0.379102
EDGE 2 0.878157 0.179545 1.620898

#MMJT_TO_anneal_parms 21 12.260532574 77.770759128 6.324706039 2.727026270 0.121843211 0.179544752 0.379101944 0.419247210 0.189552799 0.562223639 0.165076268 0.256303943 0.197074731 0.484599774 0.160035071 0.181796388 -0.004490744 0.359554209 0.174604115 0.968625562 0.201851264 0.480718005
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 3 1
# 0 8 1
# 1 7 1

Viewer

10L_2_6028

CIF file

CGD file