Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_116_2_28862_bgbmin.cif
# energy = 0.528639
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.1976
_cell_length_b           6.1976
_cell_length_c           12.4968
_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 0.25383 0.11302 0.09583
O O_11_1 0.00000 1.00000 0.11342
O O_11_2 0.50000 1.00000 0.13596
O O_12_1 0.18746 0.33719 0.15828
O O_12_2 0.18295 0.68566 0.02725
Si Si2 0.27050 0.57388 0.13824
O O_22_1 0.50000 0.50000 0.10756
O O_22_2 0.28001 0.71999 0.25000

_iza_sc_Energy_eV_TO2 = 0.528639

_iza_sc_FrameworkDensity = 33.333314

_iza_sc_avgTD10 = 1691.500

loop_
_iza_sc_CoordinationSequence
1 4 12 29 56 105 154 215 296 368 470 575 678 808 938 1071 
1 4 11 26 58 98 143 215 282 370 465 566 680 796 931 1076

loop_
_iza_sc_VertexSymbols
5_{2}.7.7.7_{2}.7.8
4.5.5.8.5.10_{12}

#MMJT_TO_anneal_parms 18 6.197571484 12.496787989 0.253828462 0.113023208 0.095834129 0.270496966 0.573876542 0.138242577 0.113417684 0.135956353 0.187461598 0.337187687 0.158275740 0.182949764 0.685662397 0.027248212 0.107555063 0.719994401 0.528638785
# Graph Descriptor
# 116
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 0 1
# 0 15 1
# 1 7 1
# 1 24 1

Viewer

116_2_28862 Dupes Run TOTOPOL

CIF file