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10L_2_5598

Structure Data

Name

10L_2_5598

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

13.645

UC volume (Å³)

586.288

avg. TD₁₀

303

Lattice Parameters

9.075

12.330

5.240

90.000

90.027

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_10L_2_5598_2D_bgbmin.cif
# energy = 0.009826
#FD = 13.65 T-atoms/1000 Angstroms^3

_cell_length_a           9.0747
_cell_length_b           12.3298
_cell_length_c           5.2399
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0267
_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 0.16594 0.13102 0.04070
O O_11_1 0.00000 0.17655 1.00000
O O_11_2 0.16362 0.00000 0.03950
O O_12_1 0.22936 0.17378 0.31179
O O_12_2 0.27072 0.17434 0.81182
Si Si2 0.33415 0.13103 0.54126
O O_22_1 0.50000 0.17660 0.50000
O O_22_2 0.33670 0.00000 0.54155

_iza_sc_Energy_eV_TO2 = 0.009826

_iza_sc_FrameworkDensity = 13.645143

_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 0.165944 0.131017 0.040703
EDGE 1 -0.165944 0.131017 -0.040703
EDGE 1 0.165944 -0.131017 0.040703
EDGE 1 0.334153 0.131028 0.541258
EDGE 1 0.334153 0.131028 -0.458742
ATOM 2 4 0.334153 0.131028 0.541258
EDGE 2 0.665847 0.131028 0.458742
EDGE 2 0.334153 -0.131028 0.541258
EDGE 2 0.165944 0.131017 0.040703
EDGE 2 0.165944 0.131017 1.040703

#MMJT_TO_anneal_parms 22 9.074743332 12.329793135 5.239885374 1.571263180 0.165943859 0.131017002 0.040702827 0.334153253 0.131027994 0.541257778 0.176546906 0.163615642 0.039502717 0.229360150 0.173782759 0.311788674 0.270721218 0.174343706 0.811818806 0.176602852 0.336695692 0.541553236 0.009826226
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 2 1
# 1 7 1
# 1 21 1

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10L_2_5598

CIF file

CGD file