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CIF file

# This CIF file was created by TO_anneal version 1.009

data_154_2_20192_bgbmin.cif
# energy = 0.540628
#FD = 22.79 T-atoms/1000 Angstroms^3

_cell_length_a           6.6938
_cell_length_b           6.6938
_cell_length_c           13.5715
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_Int_Tables_number 154

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30801 0.07528 0.05416
O O_11_1 0.29875 0.29875 0.00000
O O_11_2 0.21538 1.00000 0.16667
O O_12_1 0.49982 0.00161 0.02562
O O_12_2 0.88155 0.11191 0.00062
Si Si2 0.68454 0.91874 0.05514
O O_22_1 0.69663 0.69663 0.00000
O O_22_2 0.78250 1.00000 0.16667

_iza_sc_Energy_eV_TO2 = 0.540628

_iza_sc_FrameworkDensity = 22.786709

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 18 6.693764728 13.571508473 0.308007158 0.075276519 0.054164018 0.684535906 0.918743779 0.055143669 0.298747585 0.215382297 0.499820272 0.001614804 0.025624040 0.881545474 0.111910660 0.000621869 0.696631535 0.782500840 0.540628219
# Graph Descriptor
# 154
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 2 1
# 0 17 1
# 1 9 1
# 1 23 1

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154_2_20192 Dupes Run TOTOPOL

CIF file