Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_3_4658_bgbmin.cif
# energy = 0.013437
#FD = 23.18 T-atoms/1000 Angstroms^3

_cell_length_a           14.1296
_cell_length_b           14.1296
_cell_length_c           10.3702
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10303 0.10381 0.24906
O O_11_1 0.11134 0.00000 0.31497
O O_11_2 0.00000 0.11399 0.18117
O O_12_1 0.18569 0.11537 0.14267
O O_13_1 0.31517 0.38589 0.14179
Si Si2 0.29912 0.10881 0.12237
O O_22_1 0.32928 0.00000 0.09448
O O_22_2 0.35321 0.14679 0.25000
O O_23_1 0.32722 0.17371 0.00032
Si Si3 0.20155 0.39131 0.12265
O O_33_1 0.16997 0.50000 0.09696
O O_33_2 0.14855 0.35145 0.25000

_iza_sc_Energy_eV_TO2 = 0.013437

_iza_sc_FrameworkDensity = 23.184424

_iza_sc_avgTD10 = 1072.333

loop_
_iza_sc_CoordinationSequence
1 4 9 21 44 72 102 135 175 226 282 340 399 463 542 630 
1 4 11 24 43 69 101 138 180 225 277 336 401 473 545 623 
1 4 11 24 43 69 101 138 180 225 277 336 401 473 545 623

loop_
_iza_sc_VertexSymbols
4.4.4.6.10_{4}.10_{4}
4.6.6.6.6.8_{2}
4.6.6.6.6.8_{2}

#MMJT_TO_anneal_parms 30 14.129557742 10.370215515 0.103028754 0.103808004 0.249055734 0.299123155 0.108805828 0.122366215 0.201551698 0.391313098 0.122647033 0.111336233 0.314968898 0.113986701 0.181172919 0.185691948 0.115368318 0.142674761 0.315166642 0.385892280 0.141789123 0.329279239 0.094482801 0.146792819 0.327222836 0.173707403 0.000319275 0.169966127 0.096964971 0.351454365 0.013436587
# Graph Descriptor
# 119
# 3
# 0 0 0 
# 9
# 0 13 0
# 0 15 0
# 0 0 1
# 0 26 2
# 1 13 1
# 1 26 1
# 1 17 2
# 2 14 2
# 2 26 2

Viewer

119_3_4658 Dupes Run TOTOPOL

CIF file