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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_449_bgbmin.cif
# energy = 0.000237
#FD = 19.14 T-atoms/1000 Angstroms^3

_cell_length_a           8.5584
_cell_length_b           8.5584
_cell_length_c           8.5584
_cell_angle_alpha        89.8517
_cell_angle_beta         89.8517
_cell_angle_gamma        89.8517
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.88777 0.63649 0.13862
O O_11_1 0.70094 0.00008 0.00008
O O_11_2 0.77705 0.77705 0.20111
O O_12_1 0.77976 0.49594 0.07272
O O_12_2 0.99471 0.57204 0.28118
Si Si2 0.63768 0.38784 0.13631
O O_22_1 0.49837 0.49837 0.20207
O O_22_2 0.70060 0.27581 0.27581

_iza_sc_Energy_eV_TO2 = 0.000237

_iza_sc_FrameworkDensity = 19.142766

_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 22 8.558420895 1.568207556 0.887771809 0.636486507 0.138616900 0.637679471 0.387841911 0.136310107 0.700944364 0.000075367 0.777050135 0.201112501 0.779760772 0.495944287 0.072722240 0.994710221 0.572038531 0.281180414 0.498369489 0.202073260 0.700597030 0.275806682 0.000236617
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 6
# 0 41 0
# 0 47 0
# 0 0 1
# 0 17 1
# 1 47 1
# 1 59 1

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160-2_2_449 Dupes Run TOTOPOL

CIF file