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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_537_bgbmin.cif
# energy = 0.050831
#FD = 17.07 T-atoms/1000 Angstroms^3

_cell_length_a           12.8773
_cell_length_b           12.8773
_cell_length_c           12.8773
_cell_angle_alpha        118.3654
_cell_angle_beta         118.3654
_cell_angle_gamma        118.3654
_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 0.76724 0.63312 0.27395
O O_11_1 0.75933 0.75933 0.37765
O O_12_1 0.66699 0.44593 0.22387
O O_12_2 0.97874 0.54680 0.42502
O O_12_3 0.88223 0.48809 0.07311
Si Si2 0.66195 0.29771 0.16364
O O_22_1 0.54390 0.15245 0.15245

_iza_sc_Energy_eV_TO2 = 0.050831

_iza_sc_FrameworkDensity = 17.069129

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 21 12.877277229 2.065865689 0.767241223 0.633123312 0.273954859 0.661952962 0.297706360 0.163638899 0.759329346 0.377653013 0.666993332 0.445929089 0.223872787 0.978739014 0.546800006 0.425019115 0.882234849 0.488092057 0.073111430 0.543896955 0.152448091 0.050830974
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 47 0
# 0 0 1
# 0 26 1
# 0 32 1
# 1 59 1

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160-2_2_537 Dupes Run TOTOPOL

CIF file