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95_2_8550154 Dupes Run TOTOPOL

Structure Data

Name

95_2_8550154

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

20.665

UC volume (Å³)

774.257

avg. TD₁₀

919

Lattice Parameters

5.881

22.389

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540
VS T1	4.4.4.10_{20}.10_{6}.10_{12}

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_95_2_8550154_bgbmin.cif
# energy = 0.511316
#FD = 20.66 T-atoms/1000 Angstroms^3

_cell_length_a           5.8807
_cell_length_b           5.8807
_cell_length_c           22.3886
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49863 0.14110 0.43906
O O_11_1 0.50000 0.00238 0.50000
O O_12_1 0.29118 0.27090 0.81434
O O_12_2 0.23494 0.21977 0.56165
O O_12_3 0.49874 0.00515 0.62440
Si Si2 0.36602 0.00110 0.68619
O O_22_1 0.49608 0.00000 0.75000

_iza_sc_Energy_eV_TO2 = 0.511316

_iza_sc_FrameworkDensity = 20.664789

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 19 5.880725149 22.388616160 0.498634407 0.141098302 0.439062252 0.366018803 0.001101437 0.686191772 0.002376251 0.291178086 0.270897125 0.814342972 0.234941297 0.219766757 0.561650675 0.498736537 0.005149400 0.624397886 0.496076242 0.511315945
# Graph Descriptor
# 95
# 2
# 0 0 
# 5
# 0 21 0
# 0 10 1
# 0 12 1
# 0 21 1
# 1 24 1