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10L_2_5850

Structure Data

Name

10L_2_5850

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

15.513

UC volume (Å³)

515.705

avg. TD₁₀

Lattice Parameters

8.444

11.016

10.087

90.000

33.341

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_5850_1D_bgbmin.cif
# energy = 0.098799
#FD = 15.51 T-atoms/1000 Angstroms^3

_cell_length_a           8.4441
_cell_length_b           11.0161
_cell_length_c           10.0869
_cell_angle_alpha        90.0000
_cell_angle_beta         33.3409
_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 0.18529 0.14617 0.00131
O O_11_1 0.00000 0.17722 1.00000
O O_11_2 0.20683 0.00000 0.00188
O O_12_1 -0.01058 0.20103 0.74857
O O_12_2 0.51049 0.20074 0.75141
Si Si2 0.31016 0.14296 0.49909
O O_22_1 0.50000 0.15955 0.50000
O O_22_2 0.26910 0.00000 0.49903

_iza_sc_Energy_eV_TO2 = 0.098799

_iza_sc_FrameworkDensity = 15.512688

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.185290 0.146168 0.001309
EDGE 1 -0.185290 0.146168 -0.001309
EDGE 1 0.185290 -0.146168 0.001309
EDGE 1 -0.310164 0.142964 0.500912
EDGE 1 0.689836 0.142964 -0.499088
ATOM 2 4 0.310164 0.142964 0.499088
EDGE 2 0.689836 0.142964 0.500912
EDGE 2 0.310164 -0.142964 0.499088
EDGE 2 -0.185290 0.146168 0.998691
EDGE 2 0.814710 0.146168 -0.001309

#MMJT_TO_anneal_parms 22 8.444108168 11.016140735 10.086896639 0.581908649 0.185289961 0.146167939 0.001309380 0.310164093 0.142963619 0.499088316 0.177221833 0.206832546 0.001876947 -0.010579256 0.201034761 0.748566641 0.510492498 0.200742275 0.751411945 0.159545363 0.269096047 0.499031202 0.098798660
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 4 1
# 0 6 1
# 1 7 1
# 1 21 1

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10L_2_5850

CIF file

CGD file