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164_4_54356961 Dupes Run TOTOPOL

Structure Data

Name

164_4_54356961

Type Code

AFY

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

13.954

UC volume (Å³)

3439.955

avg. TD₁₀

586

Lattice Parameters

21.427

8.652

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 25 39 53 71 96 124 152 179 208 247 293 336
VS T1	4.4.4.8.4.12
CS T2	1 4 9 16 23 34 57 82 98 115 141 178 224 259 282 322
VS T2	4.8.4.8.4.8

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_164_4_54356961_bgbmin.cif
# energy = 0.013529
#FD = 13.95 T-atoms/1000 Angstroms^3

_cell_length_a           21.4267
_cell_length_b           21.4267
_cell_length_c           8.6519
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33347 0.00002 0.18672
O O_11_1 0.33287 0.00000 1.00000
O O_12_1 0.41420 0.05678 0.24746
O O_13_1 0.27690 0.02378 0.24956
O O_14_1 0.30991 -0.08044 0.24764
Si Si2 0.46632 0.07190 0.39571
O O_22_1 0.43427 0.00000 0.50000
O O_22_2 0.54699 0.09398 0.33863
O O_24_1 0.46907 0.13636 0.49971
Si Si3 0.26169 0.06124 0.39677
O O_33_1 0.19665 0.00000 0.50000
O O_33_2 0.24045 0.12022 0.33815
O O_34_1 0.33275 0.10040 0.50193
Si Si4 0.40450 0.13263 0.60495
O O_44_1 0.42594 0.21297 0.66318

_iza_sc_Energy_eV_TO2 = 0.013529

_iza_sc_FrameworkDensity = 13.953784

_iza_sc_avgTD10 = 585.250

loop_
_iza_sc_CoordinationSequence
1 4 9 16 23 34 57 82 98 115 141 178 224 259 282 322 
1 4 8 14 25 39 53 71 96 124 152 179 208 247 293 336 
1 4 8 14 25 39 53 71 96 124 152 179 208 247 293 336 
1 4 8 14 25 39 53 71 96 124 152 179 208 247 293 336

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8
4.4.4.8.4.12
4.4.4.8.4.12
4.4.4.8.4.12

#MMJT_TO_anneal_parms 38 21.426659854 8.651863275 0.333472265 0.000016749 0.186716404 0.466315538 0.071895452 0.395713395 0.261686461 0.061243164 0.396770323 0.404502190 0.132629078 0.604947645 0.332873582 0.414199351 0.056777995 0.247458385 0.276904075 0.023780972 0.249557322 0.309912800 -0.080443264 0.247636511 0.434267358 0.093977679 0.338634226 0.469068235 0.136357163 0.499711116 0.196646351 0.120223308 0.338149176 0.332754132 0.100395036 0.501926879 0.212970101 0.663183353 0.013528822
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 0 1
# 0 0 2
# 0 19 3
# 1 19 1
# 1 45 1
# 1 0 3
# 2 19 2
# 2 48 2
# 2 0 3
# 3 48 3