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48-2_2_108235 Dupes Run TOTOPOL

Structure Data

Name

48-2_2_108235

Type Code

n/a

Spacegroup

P n n n

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

27.821

UC volume (Å³)

575.108

avg. TD₁₀

1381

Lattice Parameters

9.045

8.616

7.379

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853
VS T1	4.6.6.6_{2}.6_{3}.10

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 1.009

data_48-2_2_108235_bgbmin.cif
# energy = 0.766306
#FD = 27.82 T-atoms/1000 Angstroms^3

_cell_length_a           9.0452
_cell_length_b           8.6162
_cell_length_c           7.3793
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n n'
_symmetry_Int_Tables_number 48
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09168 0.11981 0.13918
O O_11_1 0.25000 0.06502 0.25000
O O_11_2 0.00001 0.25000 0.25000
O O_11_3 0.00000 0.00000 1.00000
O O_12_1 0.11573 0.24974 0.00001
Si Si2 0.09180 0.12003 0.63900
O O_22_1 0.25000 0.06505 0.75000
O O_22_2 0.00001 0.25000 0.75000
O O_22_3 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.766306

_iza_sc_FrameworkDensity = 27.820565

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 16 9.045235866 8.616232700 7.379326417 0.091680111 0.119808178 0.139176639 0.091800216 0.120029338 0.639003004 0.065020217 0.000011119 0.115725216 0.249735983 0.000011580 0.065045138 0.000010759 0.766306401
# Graph Descriptor
# 48-2
# 2
# 0 0 
# 7
# 0 9 0
# 0 11 0
# 0 15 0
# 0 11 1
# 1 10 1
# 1 12 1
# 1 16 1