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63_4_19641193 Dupes Run TOTOPOL

Structure Data

Name

63_4_19641193

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

23.028

UC volume (Å³)

2779.308

avg. TD₁₀

862

Lattice Parameters

10.647

8.214

31.779

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	2.08	1.11

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_19641193_bgbmin.cif
# energy = 0.055040
#FD = 23.03 T-atoms/1000 Angstroms^3

_cell_length_a           10.6471
_cell_length_b           8.2143
_cell_length_c           31.7786
_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 0.12679 0.05776 0.04840
O O_11_1 0.37775 0.50000 0.00000
O O_11_2 0.00000 0.16288 0.05792
O O_12_1 0.25063 0.16496 0.05089
O O_12_2 0.36564 0.40678 0.08204
Si Si2 0.36856 0.20919 0.07880
O O_22_1 0.50000 0.15402 0.05670
O O_23_1 0.35335 0.11460 0.12335
Si Si3 0.13377 0.50000 0.16477
O O_33_1 0.00000 0.40278 0.16383
O O_34_1 0.25397 0.37972 0.16956
O O_34_2 0.36491 0.12481 0.20424
Si Si4 0.36158 0.32261 0.20330
O O_44_1 0.32734 0.38957 0.25000
O O_44_2 0.50000 0.38901 0.18952

_iza_sc_Energy_eV_TO2 = 0.055040

_iza_sc_FrameworkDensity = 23.027552

_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 10.647065330 8.214253752 31.778556436 0.126789624 0.057759932 0.048395290 0.368562022 0.209187240 0.078796941 0.133771566 0.499997948 0.164774538 0.361583524 0.322606255 0.203302286 0.377751691 0.162884762 0.057922495 0.250631906 0.164964089 0.050894669 0.365642806 0.406777477 0.082043066 0.154023766 0.056695744 0.353345405 0.114595425 0.123347237 0.402782266 0.163833863 0.253965971 0.379721246 0.169564592 0.364911927 0.124813201 0.204243666 0.327344290 0.389572880 0.389007650 0.189518229 0.055039988
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 26 1
# 1 24 1
# 1 26 2
# 2 23 2
# 2 0 3
# 2 25 3
# 3 18 3
# 3 24 3