Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_115_2_110_bgbmin.cif
# energy = 0.012004
#FD = 17.75 T-atoms/1000 Angstroms^3

_cell_length_a           7.0260
_cell_length_b           7.0260
_cell_length_c           9.1301
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 m 2'
_symmetry_Int_Tables_number 115

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.22963 0.08028
O O_11_1 0.50000 0.00000 0.07096
O O_11_2 0.31134 0.31134 0.00000
O O_12_1 0.50000 0.29504 0.25000
Si Si2 0.50000 0.22963 0.41972
O O_22_1 0.50000 0.00000 0.42904
O O_22_2 0.31135 0.31135 0.50000

_iza_sc_Energy_eV_TO2 = 0.012004

_iza_sc_FrameworkDensity = 17.750059

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 12 7.025994605 9.130079580 0.229632646 0.080283610 0.229633226 0.419716549 0.070961065 0.311343854 0.295044010 0.250000432 0.429035641 0.311345377 0.012003950
# Graph Descriptor
# 115
# 2
# 12 12 
# 5
# 0 3 0
# 0 7 0
# 0 0 1
# 1 3 1
# 1 8 1

Viewer

115_2_110 Dupes Run TOTOPOL

CIF file