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63_4_19635906 Dupes Run TOTOPOL

Structure Data

Name

63_4_19635906

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

21.134

UC volume (Å³)

3028.236

avg. TD₁₀

862

Lattice Parameters

10.751

8.535

33.001

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 56 79 109 143 178 219 267 318 373 432 495
VS T1	4.6.4.6.6.8_{3}
CS T2	1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497
VS T2	4.6.4.6.6.8_{3}
CS T3	1 4 10 21 36 55 81 110 141 179 220 265 319 374 431 497
VS T3	4.6.4.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
3.72	2.28	2.19

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_19635906_bgbmin.cif
# energy = 0.072736
#FD = 21.13 T-atoms/1000 Angstroms^3

_cell_length_a           10.7510
_cell_length_b           8.5352
_cell_length_c           33.0010
_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 0.12233 0.00091 0.04880
O O_11_1 0.38058 0.50000 0.00000
O O_11_2 0.00000 -0.09420 0.06488
O O_12_1 0.12397 0.17181 0.07023
O O_12_2 0.24956 0.41774 0.05883
Si Si2 0.12619 0.35671 0.07975
O O_22_1 0.00000 0.43618 0.06155
O O_23_1 0.13828 0.39744 0.12744
Si Si3 0.36742 0.00002 0.16882
O O_33_1 0.50000 0.09339 0.17108
O O_34_1 0.24652 0.11662 0.17298
O O_34_2 0.13875 0.37033 0.20483
Si Si4 0.13793 0.17914 0.20439
O O_44_1 0.16605 0.11601 0.25000
O O_44_2 0.00000 0.11952 0.19036

_iza_sc_Energy_eV_TO2 = 0.072736

_iza_sc_FrameworkDensity = 21.134392

_iza_sc_avgTD10 = 860.750

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 36 55 81 110 141 179 220 265 319 374 431 497 
1 4 10 21 37 56 79 109 143 178 219 267 318 373 432 495 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 41 10.751042096 8.535178734 33.000994259 0.122332264 0.000912910 0.048797974 0.126193892 0.356711530 0.079754955 0.367416106 0.000017720 0.168824495 0.137932709 0.179143760 0.204392051 0.380577933 -0.094199784 0.064879758 0.123966043 0.171811775 0.070227125 0.249555652 0.417744982 0.058833088 0.436179316 0.061547305 0.138279711 0.397441887 0.127437331 0.093392768 0.171083303 0.246515209 0.116624631 0.172978306 0.138751472 0.370325739 0.204826740 0.166045586 0.116005164 0.119517487 0.190361695 0.072735510
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 26 1
# 1 23 1
# 1 25 2
# 2 24 2
# 2 0 3
# 2 26 3
# 3 18 3
# 3 23 3