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CIF file

# This CIF file was created by TO_anneal version 1.009

data_146_2_5466_bgbmin.cif
# energy = 0.935557
#FD = 23.46 T-atoms/1000 Angstroms^3

_cell_length_a           7.4588
_cell_length_b           7.4588
_cell_length_c           15.9256
_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 0.11622 0.24852 0.00000
O O_11_1 0.55763 0.11527 0.31144
O O_12_1 0.23522 0.00830 0.08733
O O_12_2 0.27750 0.10135 0.24996
Si Si2 0.39437 0.18067 0.15615
O O_22_1 0.55234 0.10469 0.14274

_iza_sc_Energy_eV_TO2 = 0.935557

_iza_sc_FrameworkDensity = 23.459038

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420 
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 19 7.458791232 15.925562130 0.116215350 0.248518015 0.394365642 0.180668514 0.156147904 0.557633206 0.115269051 0.311437561 0.235220487 0.008300224 0.087326159 0.277501032 0.101349125 0.249959861 0.552344625 0.104693470 0.142744105 0.935556792
# Graph Descriptor
# 146
# 2
# 0 0 
# 4
# 0 7 0
# 0 7 1
# 0 20 1
# 1 8 1

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146_2_5466 Dupes Run TOTOPOL

CIF file