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CIF file

# This CIF file was created by TO_anneal version 1.009

data_4_2_166_bgbmin.cif
# energy = 0.196498
#FD = 24.23 T-atoms/1000 Angstroms^3

_cell_length_a           7.9235
_cell_length_b           4.5507
_cell_length_c           12.6999
_cell_angle_alpha        90.0000
_cell_angle_beta         158.8690
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21'
_symmetry_Int_Tables_number 4

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32704 0.00000 0.16591
O O_11_1 0.00000 0.21303 0.04256
O O_12_1 0.48658 0.19165 0.15321
O O_12_2 0.76675 0.00000 0.50000
Si Si2 0.69058 0.38649 0.17075
O O_22_1 0.41963 0.69374 0.00001

_iza_sc_Energy_eV_TO2 = 0.196498

_iza_sc_FrameworkDensity = 24.230503

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 21 7.923470362 4.550652017 12.699946540 2.772787590 0.327040298 0.165910197 0.690576388 0.386487546 0.170750905 0.000000469 0.213027840 0.042557344 0.486580825 0.191648778 0.153210082 0.766746273 0.000002118 0.499998719 0.419629864 0.693744313 0.000008979 0.196497705
# Graph Descriptor
# 4
# 2
# 0 0 
# 4
# 0 9 0
# 0 0 1
# 0 20 1
# 1 13 1

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4_2_166 Dupes Run TOTOPOL

CIF file