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CIF file

# This CIF file was created by TO_anneal version 1.009

data_146_2_7418_bgbmin.cif
# energy = 0.000559
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           12.0589
_cell_length_b           12.0589
_cell_length_c           7.4399
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33284 0.41499 0.00000
O O_11_1 0.28823 0.28896 0.12381
O O_12_1 0.23374 0.46756 0.02737
O O_12_2 0.04931 0.52461 0.05922
Si Si2 0.08199 0.41477 0.00028
O O_22_1 0.28883 0.00000 0.12416

_iza_sc_Energy_eV_TO2 = 0.000559

_iza_sc_FrameworkDensity = 19.211504

_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 19 12.058865283 7.439908850 0.332837114 0.414986996 0.081993677 0.414771046 0.000283181 0.288227381 0.288957608 0.123810159 0.233744326 0.467563326 0.027371288 0.049305722 0.524611614 0.059221645 0.288826883 0.000000005 0.124156528 0.000559267
# Graph Descriptor
# 146
# 2
# 0 0 
# 4
# 0 10 0
# 0 0 1
# 0 9 1
# 1 11 1

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146_2_7418 Dupes Run TOTOPOL

CIF file