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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_522_bgbmin.cif
# energy = 0.055666
#FD = 18.28 T-atoms/1000 Angstroms^3

_cell_length_a           12.6841
_cell_length_b           12.6841
_cell_length_c           12.6841
_cell_angle_alpha        118.4417
_cell_angle_beta         118.4417
_cell_angle_gamma        118.4417
_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 0.99997 0.86540 0.37361
O O_11_1 0.82128 0.82128 0.23144
O O_12_1 0.81194 0.61300 0.24523
O O_12_2 0.71776 0.29177 0.17042
O O_12_3 0.90245 0.34658 0.12081
Si Si2 0.48497 0.34879 0.00003
O O_22_1 0.46698 0.46698 0.09945

_iza_sc_Energy_eV_TO2 = 0.055666

_iza_sc_FrameworkDensity = 18.282004

_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 12.684076979 2.067197555 0.999966073 0.865402046 0.373614684 0.484969385 0.348786829 0.000025215 0.821284477 0.231438538 0.811938514 0.613001068 0.245232838 0.717757033 0.291767589 0.170421984 0.902448731 0.346581059 0.120814403 0.466980937 0.099450805 0.055665674
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 47 0
# 0 0 1
# 0 9 1
# 0 32 1
# 1 47 1

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160-2_2_522 Dupes Run TOTOPOL

CIF file