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63_4_19463708 Dupes Run TOTOPOL

Structure Data

Name

63_4_19463708

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.82

FD (T/1000 Å³)

29.032

UC volume (Å³)

2204.475

avg. TD₁₀

862

Lattice Parameters

8.087

7.942

34.320

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497
VS T1	4.6.4.6.6.8_{3}
CS T2	1 4 10 21 36 55 81 110 141 179 220 265 319 374 431 497
VS T2	4.6.4.6.6.8_{2}
CS T3	1 4 10 21 37 56 79 109 143 178 219 267 318 373 432 495
VS T3	4.6.4.6.6.8_{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 1.014

data_63_4_19463708_bgbmin.cif
# energy = 0.819253
#FD = 29.03 T-atoms/1000 Angstroms^3

_cell_length_a           8.0873
_cell_length_b           7.9424
_cell_length_c           34.3202
_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 0.22005 0.17039 0.03003
O O_11_1 0.20232 0.50000 0.00000
O O_11_2 0.00000 0.18894 0.02914
O O_12_1 0.28775 0.11262 0.06977
O O_12_2 0.33323 0.33580 0.05126
Si Si2 0.17443 0.00002 0.08522
O O_22_1 0.00000 0.07784 0.09889
O O_23_1 0.25200 -0.12069 0.12049
Si Si3 0.32862 0.25230 0.15408
O O_33_1 0.50000 0.17289 0.13928
O O_34_1 0.34356 0.32409 0.19594
O O_34_2 0.21671 0.10962 0.17109
Si Si4 0.32515 0.49995 0.20903
O O_44_1 0.21938 0.52487 0.25000
O O_44_2 0.50000 0.57796 0.21504

_iza_sc_Energy_eV_TO2 = 0.819253

_iza_sc_FrameworkDensity = 29.032011

_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 8.087286097 7.942366995 34.320222370 0.220047393 0.170391554 0.030031247 0.174434003 0.000016546 0.085216247 0.328616864 0.252296105 0.154076897 0.325149919 0.499949464 0.209026907 0.202319194 0.188940649 0.029138170 0.287754294 0.112617111 0.069766579 0.333231792 0.335798680 0.051263067 0.077839247 0.098886502 0.251996493 -0.120687545 0.120488421 0.172892539 0.139280654 0.343557259 0.324085931 0.195938048 0.216709574 0.109618285 0.171091050 0.219380173 0.524865275 0.577959072 0.215038177 0.819253184
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 25 1
# 1 23 1
# 1 26 2
# 2 24 2
# 2 0 3
# 2 26 3
# 3 18 3
# 3 24 3