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63_4_19377877 Dupes Run TOTOPOL

Structure Data

Name

63_4_19377877

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.986

UC volume (Å³)

3558.254

avg. TD₁₀

864

Lattice Parameters

8.894

28.197

14.189

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 81 109 141 179 223 269 318 372 430 495
VS T1	4.4.6_{2}.8_{3}.6_{3}.8_{3}
CS T2	1 4 11 22 37 58 81 109 143 178 220 267 317 375 435 498
VS T2	4.6_{2}.6.6_{2}.6.6_{2}
CS T3	1 4 10 21 36 55 80 110 144 181 222 267 317 374 432 493
VS T3	4.4.6_{2}.8_{3}.6_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.99	3.66	2.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_19377877_bgbmin.cif
# energy = 0.014023
#FD = 17.99 T-atoms/1000 Angstroms^3

_cell_length_a           8.8936
_cell_length_b           28.1973
_cell_length_c           14.1890
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17055 0.05729 0.00112
O O_11_1 0.33328 0.50000 0.00000
O O_11_2 0.00000 0.07758 -0.00483
O O_12_1 0.24997 0.07586 0.09737
O O_13_1 0.23367 0.42436 0.08872
Si Si2 0.32610 0.12452 0.13600
O O_22_1 0.31900 0.12534 0.25000
O O_22_2 0.50000 0.12711 0.10181
O O_24_1 0.26531 0.33035 -0.09461
Si Si3 0.17961 0.37592 0.13960
O O_33_1 0.22319 0.37838 0.25000
O O_33_2 0.00000 0.36988 0.12803
O O_34_1 0.26272 0.33106 0.09240
Si Si4 0.31897 0.30296 0.00000
O O_44_1 0.25000 0.25000 0.00000
O O_44_2 0.50000 0.29960 0.00128

_iza_sc_Energy_eV_TO2 = 0.014023

_iza_sc_FrameworkDensity = 17.986386

_iza_sc_avgTD10 = 863.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 80 110 144 181 222 267 317 374 432 493 
1 4 10 21 37 57 81 109 141 179 223 269 318 372 430 495 
1 4 10 21 37 57 81 109 141 179 223 269 318 372 430 495 
1 4 11 22 37 58 81 109 143 178 220 267 317 375 435 498

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{3}.8_{3}
4.4.6_{2}.8_{3}.6_{3}.8_{3}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 40 8.893600189 28.197303407 14.188970860 0.170547325 0.057287534 0.001124117 0.326102612 0.124516249 0.135997043 0.179613063 0.375921827 0.139596675 0.318970994 0.302962903 0.000000113 0.333281022 0.077583789 -0.004828248 0.249965118 0.075863818 0.097371960 0.233671803 0.424361399 0.088718638 0.318999601 0.125338715 0.127109623 0.101813574 0.265310899 0.330345815 -0.094614764 0.223191217 0.378382838 0.369883081 0.128032513 0.262718352 0.331061040 0.092397439 0.299603967 0.001278562 0.014023136
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 23 0
# 0 0 1
# 0 17 2
# 1 18 1
# 1 24 1
# 1 17 3
# 2 18 2
# 2 23 2
# 2 0 3
# 3 17 3
# 3 24 3