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95_2_10660497 Dupes Run TOTOPOL

Structure Data

Name

95_2_10660497

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

26.618

UC volume (Å³)

450.812

avg. TD₁₀

1072

Lattice Parameters

4.738

20.084

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 42 68 94 134 172 228 278 342 402 476 544 630
VS T1	3.7.6.6.7.7
CS T2	1 4 10 24 45 67 102 133 184 224 285 337 408 470 555 631
VS T2	3.6.6.7.7.8

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_10660497_bgbmin.cif
# energy = 0.611997
#FD = 26.62 T-atoms/1000 Angstroms^3

_cell_length_a           4.7378
_cell_length_b           4.7378
_cell_length_c           20.0836
_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 0.50000 0.28261 0.18598
O O_11_1 0.50000 0.42170 1.00000
O O_11_2 0.27591 0.27591 0.12500
O O_12_1 0.28558 0.00034 0.68241
O O_12_2 0.46234 0.23967 0.41265
Si Si2 0.24345 0.24345 0.62500

_iza_sc_Energy_eV_TO2 = 0.611997

_iza_sc_FrameworkDensity = 26.618284

_iza_sc_avgTD10 = 1071.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 67 102 133 184 224 285 337 408 470 555 631 
1 4 10 24 42 68 94 134 172 228 278 342 402 476 544 630

loop_
_iza_sc_VertexSymbols
3.6.6.7.7.8
3.7.6.6.7.7

#MMJT_TO_anneal_parms 14 4.737838950 20.083555330 0.499997933 0.282607378 0.185979202 0.243449253 0.421699936 0.275911261 0.285580523 0.000343370 0.682405679 0.462343318 0.239674495 0.412647937 0.611996557
# Graph Descriptor
# 95
# 2
# 0 7 
# 4
# 0 25 0
# 0 27 0
# 0 6 1
# 0 8 1