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CIF file

# This CIF file was created by TO_anneal version 1.006

data_146_2_7946_bgbmin.cif
# energy = 0.000763
#FD = 19.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.0573
_cell_length_b           12.0573
_cell_length_c           7.4501
_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 0.25120 0.25192 0.00000
O O_11_1 0.28896 0.28871 0.20915
O O_12_1 0.52465 0.04933 0.27497
O O_12_2 0.46694 0.23323 0.30539
Si Si2 0.41443 0.08164 0.33322
O O_22_1 0.00077 0.28961 0.20911

_iza_sc_Energy_eV_TO2 = 0.000763

_iza_sc_FrameworkDensity = 19.190074

_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 12.057328315 7.450116117 0.251198424 0.251923391 0.414427092 0.081637819 0.333215377 0.288963268 0.288714360 0.209147336 0.524652651 0.049334891 0.274968651 0.466944792 0.233226433 0.305393479 0.000765810 0.289614575 0.209107276 0.000762886
# Graph Descriptor
# 146
# 2
# 0 0 
# 4
# 0 10 0
# 0 12 1
# 0 20 1
# 1 12 1

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146_2_7946 Dupes Run TOTOPOL

CIF file