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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_557_bgbmin.cif
# energy = 0.040160
#FD = 19.52 T-atoms/1000 Angstroms^3

_cell_length_a           12.0704
_cell_length_b           12.0704
_cell_length_c           12.0704
_cell_angle_alpha        118.1503
_cell_angle_beta         118.1503
_cell_angle_gamma        118.1503
_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 0.70128 0.55781 0.00006
O O_11_1 0.73287 0.73287 0.05985
O O_12_1 0.69221 0.48996 0.29529
O O_12_2 0.75505 0.23818 0.00002
O O_12_3 0.58660 0.45163 0.02066
Si Si2 1.00000 0.44312 0.30012
O O_22_1 0.94587 0.27347 0.27347

_iza_sc_Energy_eV_TO2 = 0.040160

_iza_sc_FrameworkDensity = 19.517656

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 21 12.070424917 2.062112544 0.701279762 0.557809933 0.000055642 0.999997907 0.443115085 0.300122759 0.732866483 0.059853175 0.692206440 0.489956564 0.295292796 0.755051453 0.238181670 0.000015974 0.586602439 0.451629501 0.020663883 0.945869722 0.273468742 0.040159753
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 47 0
# 0 16 1
# 0 17 1
# 0 26 1
# 1 59 1

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160-2_2_557 Dupes Run TOTOPOL

CIF file