Viewer

63_4_22549315 Dupes Run TOTOPOL

Structure Data

Name

63_4_22549315

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

19.961

UC volume (Å³)

3206.207

avg. TD₁₀

868

Lattice Parameters

20.854

7.457

20.617

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502
VS T1	4.6_{2}.4.8_{2}.4.8_{2}
CS T2	1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498
VS T2	4.8_{2}.6.6_{3}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
4.63	3.76	1.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_22549315_bgbmin.cif
# energy = 0.246640
#FD = 19.96 T-atoms/1000 Angstroms^3

_cell_length_a           20.8544
_cell_length_b           7.4570
_cell_length_c           20.6172
_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 0.32189 0.07175 0.07485
O O_11_1 0.16790 0.50000 0.00000
O O_12_1 0.24890 0.04137 0.09748
O O_12_2 0.32711 0.28559 0.07937
O O_13_1 0.12660 0.47842 0.12499
Si Si2 0.17654 0.00000 0.07497
O O_22_1 0.34130 0.50000 0.00000
O O_24_1 0.12057 0.02472 0.12510
Si Si3 0.07038 0.43040 0.17826
O O_33_1 0.08835 0.51071 0.25000
O O_33_2 0.00000 0.50756 0.15607
O O_34_1 0.43704 0.71526 0.18639
Si Si4 0.43119 0.50000 0.18063
O O_44_1 0.40532 0.41981 0.25000
O O_44_2 0.50000 0.41650 0.15742

_iza_sc_Energy_eV_TO2 = 0.246640

_iza_sc_FrameworkDensity = 19.961193

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502

loop_
_iza_sc_VertexSymbols
4.8_{2}.6.6_{3}.6.6_{3}
4.8_{2}.6.6_{3}.6.6_{3}
4.6_{2}.4.8_{2}.4.8_{2}
4.6_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 40 20.854434018 7.457025556 20.617188486 0.321892679 0.071747370 0.074853588 0.176542089 0.000000641 0.074965496 0.070382217 0.430397105 0.178259559 0.431193476 0.499999873 0.180629649 0.167898236 0.248902934 0.041366207 0.097477332 0.327110538 0.285594597 0.079368346 0.126603251 0.478421305 0.124992648 0.341299429 0.120571100 0.024715960 0.125099044 0.088352031 0.510709190 0.507558556 0.156072083 0.437039470 0.715255360 0.186388430 0.405316535 0.419814785 0.416495139 0.157418391 0.246639621
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 0 1
# 0 25 1
# 0 26 2
# 1 9 1
# 1 26 3
# 2 18 2
# 2 23 2
# 2 26 3
# 3 18 3
# 3 24 3