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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_77332_bgbmin.cif
# energy = 0.684157
#FD = 25.80 T-atoms/1000 Angstroms^3

_cell_length_a           6.6537
_cell_length_b           6.6537
_cell_length_c           12.1320
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36041 0.22850 0.37889
O O_11_1 0.24010 0.24010 0.50000
O O_11_2 0.37580 0.00000 0.33333
O O_12_1 0.52797 0.47200 0.32487
O O_12_2 0.21563 0.19712 0.71146
Si Si2 0.26685 0.00015 0.70744
O O_22_1 0.31894 0.00000 0.83333
O O_22_2 0.23142 0.23142 1.00000

_iza_sc_Energy_eV_TO2 = 0.684157

_iza_sc_FrameworkDensity = 25.798487

_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 6.653683433 12.131991836 0.360414026 0.228501982 0.378889771 0.266852526 0.000154619 0.707440420 0.240096135 0.375803967 0.527967599 0.472000208 0.324866099 0.215627546 0.197123791 0.711462834 0.318937174 0.231416609 0.684157410
# Graph Descriptor
# 152
# 2
# 0 0 
# 6
# 0 12 0
# 0 14 0
# 0 10 1
# 0 12 1
# 1 15 1
# 1 17 1

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152_2_77332 Dupes Run TOTOPOL

CIF file