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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_72850_bgbmin.cif
# energy = 0.249861
#FD = 21.78 T-atoms/1000 Angstroms^3

_cell_length_a           12.1418
_cell_length_b           12.1418
_cell_length_c           4.3149
_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 0.43123 0.34102 0.79768
O O_11_1 0.40073 0.40073 0.50000
O O_11_2 0.30513 0.30513 1.00000
O O_12_1 0.43359 0.21679 0.66678
O O_12_2 0.56294 0.12602 0.33323
Si Si2 0.43115 0.09019 0.53564
O O_22_1 0.30503 0.00000 0.33333
O O_22_2 0.40076 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.249861

_iza_sc_FrameworkDensity = 21.782546

_iza_sc_avgTD10 = 1052.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611 
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{2}
4.6.6.6_{2}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 18 12.141810604 4.314942958 0.431231580 0.341023258 0.797677689 0.431149868 0.090190143 0.535644241 0.400732420 0.305131665 0.433588240 0.216791722 0.666778097 0.562935135 0.126015680 0.333228617 0.305029169 0.400763109 0.249861251
# Graph Descriptor
# 152
# 2
# 0 0 
# 6
# 0 12 0
# 0 13 0
# 0 0 1
# 0 9 1
# 1 14 1
# 1 15 1

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152_2_72850 Dupes Run TOTOPOL

CIF file