Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_116_2_55816_bgbmin.cif
# energy = 0.752341
#FD = 29.62 T-atoms/1000 Angstroms^3

_cell_length_a           7.0295
_cell_length_b           7.0295
_cell_length_c           10.9300
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 c 2'
_symmetry_Int_Tables_number 116

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17167 0.16872 0.11352
O O_11_1 0.00000 1.00000 0.11440
O O_11_2 0.22143 0.22143 0.25000
O O_12_1 0.39193 0.13922 0.12503
O O_12_2 0.31364 0.80856 0.00240
Si Si2 0.42162 0.71981 0.12394
O O_22_1 0.50000 0.50000 0.11285
O O_22_2 0.28487 0.71513 0.25000

_iza_sc_Energy_eV_TO2 = 0.752341

_iza_sc_FrameworkDensity = 29.624624

_iza_sc_avgTD10 = 834.000

loop_
_iza_sc_CoordinationSequence
1 4 11 20 30 51 82 107 132 174 222 264 307 362 427 491 
1 4 11 18 34 56 75 104 138 174 219 260 305 367 430 484

loop_
_iza_sc_VertexSymbols
4.5_{2}.5_{2}.8.12.14
4.5.5.5.5_{2}.8

#MMJT_TO_anneal_parms 18 7.029483711 10.930002818 0.171673877 0.168715820 0.113523394 0.421619687 0.719806905 0.123939115 0.114398385 0.221434261 0.391933037 0.139223546 0.125029357 0.313636396 0.808557005 0.002397660 0.112847344 0.715125359 0.752341263
# Graph Descriptor
# 116
# 2
# 0 0 
# 6
# 0 3 0
# 0 17 0
# 0 7 1
# 0 15 1
# 1 7 1
# 1 24 1

Viewer

116_2_55816 Dupes Run TOTOPOL

CIF file