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118_2_182797 Dupes Run TOTOPOL

Structure Data

Name

118_2_182797

Type Code

ACO

Spacegroup

118

P -4 n 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.764

UC volume (Å³)

954.445

avg. TD₁₀

788

Lattice Parameters

9.681

10.184

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451
VS T1	4.8_{2}.4.8_{2}.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.67	3.24	3.24

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_182797_bgbmin.cif
# energy = 0.013110
#FD = 16.76 T-atoms/1000 Angstroms^3

_cell_length_a           9.6811
_cell_length_b           9.6811
_cell_length_c           10.1836
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 n 2'
_symmetry_Int_Tables_number 118

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34832 0.66804 0.14937
O O_11_1 0.24425 0.74425 0.25000
O O_12_1 0.33915 0.50353 0.17214
O O_12_2 0.49490 0.27986 0.17599
O O_12_3 0.30414 0.70495 0.00000
Si Si2 0.34057 0.33873 0.14949
O O_22_1 0.23283 0.26717 0.25000

_iza_sc_Energy_eV_TO2 = 0.013110

_iza_sc_FrameworkDensity = 16.763758

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 19 9.681086706 10.183577522 0.348323562 0.668044021 0.149371473 0.340570897 0.338734155 0.149488544 0.744251384 0.339148791 0.503525454 0.172140480 0.494901836 0.279864348 0.175987040 0.304141455 0.704946099 0.000001296 0.267173893 0.013110120
# Graph Descriptor
# 118
# 2
# 0 0 
# 5
# 0 19 0
# 0 0 1
# 0 7 1
# 0 10 1
# 1 21 1