Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_127_2_73_bgbmin.cif
# energy = 0.004060
#FD = 19.61 T-atoms/1000 Angstroms^3

_cell_length_a           13.7979
_cell_length_b           13.7979
_cell_length_c           8.5704
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m b m'
_symmetry_Int_Tables_number 127

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09468 0.24239 0.17211
O O_11_1 0.04584 0.23680 0.00000
O O_11_2 0.16199 0.33801 0.18300
O O_12_1 0.16000 0.14651 0.20130
O O_12_2 0.01102 0.24881 0.30399
Si Si2 0.23990 0.10545 0.32316
O O_22_1 0.20598 0.13017 0.50000
O O_22_2 0.34405 0.15595 0.28931

_iza_sc_Energy_eV_TO2 = 0.004060

_iza_sc_FrameworkDensity = 19.612170

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 22 13.797852271 8.570405128 0.094676962 0.242393950 0.172109545 0.239900139 0.105453009 0.323163071 0.045838108 0.236804252 0.338008822 0.183000875 0.160001336 0.146507277 0.201303279 0.011017745 0.248810041 0.303994967 0.205980868 0.130174404 0.155945409 0.289312236 0.004060160
# Graph Descriptor
# 127
# 2
# 0 0 
# 6
# 0 28 0
# 0 42 0
# 0 0 1
# 0 4 1
# 1 29 1
# 1 42 1

Viewer

127_2_73 Dupes Run TOTOPOL

CIF file