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91_2_1174305 Dupes Run TOTOPOL

Structure Data

Name

91_2_1174305

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

32.462

UC volume (Å³)

492.881

avg. TD₁₀

1160

Lattice Parameters

7.432

8.923

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690
VS T1	4.8_{6}.4.8_{6}.8_{6}.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 1.009

data_91_2_1174305_bgbmin.cif
# energy = 0.624765
#FD = 32.46 T-atoms/1000 Angstroms^3

_cell_length_a           7.4320
_cell_length_b           7.4320
_cell_length_c           8.9234
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19959 0.03506 0.06465
O O_11_1 0.18479 0.05057 0.60973
O O_11_2 0.16101 0.16101 0.37500
O O_12_1 0.40274 0.09744 0.12523
Si Si2 0.46525 0.30033 0.18527
O O_22_1 0.44890 0.31561 0.64046
O O_22_2 0.33873 0.33873 0.87500

_iza_sc_Energy_eV_TO2 = 0.624765

_iza_sc_FrameworkDensity = 32.462063

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690 
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 19 7.431999250 8.923444968 0.199593859 0.035061197 0.064650186 0.465250880 0.300333699 0.185268536 0.184794204 0.050565684 0.609732979 0.161010714 0.402735270 0.097435041 0.125229520 0.448899440 0.315610970 0.640459237 0.338726554 0.624764532
# Graph Descriptor
# 91
# 2
# 0 0 
# 5
# 0 9 0
# 0 29 0
# 0 0 1
# 1 11 1
# 1 31 1