Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_28220_bgbmin.cif
# energy = 0.034065
#FD = 17.48 T-atoms/1000 Angstroms^3

_cell_length_a           12.8281
_cell_length_b           11.9412
_cell_length_c           7.8357
_cell_angle_alpha        90.0000
_cell_angle_beta         145.1072
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38542 0.13449 0.00002
O O_11_1 0.50000 0.19227 1.00000
O O_11_2 0.39995 0.00000 0.00041
O O_12_1 0.46494 0.17119 0.28834
O O_12_2 0.17448 0.17053 0.69961
Si Si2 0.50000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.034065

_iza_sc_FrameworkDensity = 17.476895

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 12.828111535 11.941241316 7.835676231 2.532598797 0.385417418 0.134491050 0.000015129 0.249996606 0.192273372 0.399952298 0.000411232 0.464942013 0.171189146 0.288337246 0.174482071 0.170534334 0.699606020 0.034065064
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 6 0
# 0 18 0
# 0 0 1
# 0 15 1

Viewer

12_2_28220 Dupes Run TOTOPOL

CIF file