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12L_2_5015

Structure Data

Name

12L_2_5015

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.88

FD (T/1000 Å³)

31.530

UC volume (Å³)

507.456

avg. TD₁₀

666

Lattice Parameters

8.131

27.967

2.955

90.000

49.036

90.000

Topological Data

CS and VS

CS T1	1 4 11 25 42 59 76 92 108 124 140 156 172 188 204 220
VS T1	4.6.6.8_{3}.6.8_{7}
CS T2	1 4 9 20 38 56 72 88 104 120 136 152 168 184 200 216
VS T2	4.8_{3}.4.8_{4}.4.8_{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_12L_2_5015_2D_bgbmin.cif
# energy = 0.875172
#FD = 31.53 T-atoms/1000 Angstroms^3

_cell_length_a           8.1310
_cell_length_b           27.9671
_cell_length_c           2.9552
_cell_angle_alpha        90.0000
_cell_angle_beta         49.0365
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24387 0.09087 0.72871
O O_11_1 0.31925 0.06745 1.08948
O O_11_2 0.00000 0.08456 1.00000
O O_12_1 0.27399 0.14736 0.83300
Si Si2 0.25804 0.20086 0.69236
O O_22_1 0.00000 0.19804 1.00000
O O_22_2 0.50000 0.20004 1.00000
O O_22_3 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.875172

_iza_sc_FrameworkDensity = 31.529561

_iza_sc_avgTD10 = 665.000

loop_
_iza_sc_CoordinationSequence
1 4 9 20 38 56 72 88 104 120 136 152 168 184 200 216 
1 4 11 25 42 59 76 92 108 124 140 156 172 188 204 220

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{4}.4.8_{6}
4.6.6.8_{3}.6.8_{7}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.243869 0.090871 0.728711
EDGE 1 0.243869 0.090871 1.728711
EDGE 1 -0.243869 0.090871 1.271289
EDGE 1 0.258038 0.200865 0.692357
EDGE 1 0.243869 0.090871 -0.271289
ATOM 2 4 0.258038 0.200865 0.692357
EDGE 2 -0.258038 0.200865 1.307643
EDGE 2 0.741962 0.200865 -0.692357
EDGE 2 0.241962 0.299135 1.307643
EDGE 2 0.243869 0.090871 0.728711

#MMJT_TO_anneal_parms 19 8.130961457 27.967088319 2.955239921 0.855848232 0.243869426 0.090871259 0.728711180 0.258038204 0.200864908 0.692357250 0.319247212 0.067451661 1.089479791 0.084558162 0.273991351 0.147362608 0.833003850 0.198037191 0.200043295 0.875171750
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 1 0
# 0 5 0
# 0 0 1
# 1 5 1
# 1 6 1
# 1 17 1

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12L_2_5015

CIF file

CGD file