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146-2_2_60375 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_60375

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

24.685

UC volume (Å³)

243.062

avg. TD₁₀

731

Lattice Parameters

6.766

65.019

Topological Data

CS and VS

CS T1	1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420
VS T1	3.9_{3}.4.9_{2}.4.9_{3}

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_146-2_2_60375_bgbmin.cif
# energy = 0.495700
#FD = 24.69 T-atoms/1000 Angstroms^3

_cell_length_a           6.7664
_cell_length_b           6.7664
_cell_length_c           6.7664
_cell_angle_alpha        65.0189
_cell_angle_beta         65.0189
_cell_angle_gamma        65.0189
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47042 0.66667 0.18752
O O_11_1 0.64893 0.40708 0.23700
O O_12_1 0.63799 0.81099 0.15159
O O_12_2 0.79304 0.96317 0.37370
Si Si2 0.73781 0.76439 0.35136
O O_22_1 0.49801 0.83798 0.49796

_iza_sc_Energy_eV_TO2 = 0.495700

_iza_sc_FrameworkDensity = 24.685009

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420 
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 20 6.766408382 1.134793498 0.470422140 0.666667374 0.187516101 0.737810358 0.764390413 0.351360174 0.648925626 0.407084027 0.237004222 0.637987648 0.810990711 0.151592288 0.793036285 0.963165206 0.373696157 0.498007890 0.837983465 0.497959260 0.495700320
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 18 1
# 1 17 1