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CIF file

# This CIF file was created by TO_anneal version 1.009

data_17_2_27747_bgbmin.cif
# energy = 0.580709
#FD = 30.07 T-atoms/1000 Angstroms^3

_cell_length_a           11.2640
_cell_length_b           5.4667
_cell_length_c           4.3210
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14092 0.24998 0.19682
O O_11_1 0.00000 0.24995 0.25000
O O_11_2 0.14299 0.00000 1.00000
O O_11_3 0.14294 0.50000 1.00000
O O_12_1 0.24999 0.25001 0.50001
Si Si2 0.35908 0.25001 0.80319
O O_22_1 0.50000 0.25012 0.75000
O O_22_2 0.35706 0.00000 1.00000
O O_22_3 0.35700 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.580709

_iza_sc_FrameworkDensity = 30.066336

_iza_sc_avgTD10 = 1654.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 66 107 154 211 278 353 438 531 634 745 866 995 
1 4 12 30 66 107 154 211 278 353 438 531 634 745 866 995

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.8_{2}
6.6.6.6.6_{2}.8_{2}

#MMJT_TO_anneal_parms 18 11.264030928 5.466722613 4.321043199 0.140921432 0.249980872 0.196822650 0.359078342 0.250012825 0.803191265 0.249948135 0.142992059 0.142943885 0.249988942 0.250008534 0.500011382 0.250118682 0.357056950 0.356999575 0.580709186
# Graph Descriptor
# 17
# 2
# 0 0 
# 7
# 0 11 0
# 0 15 0
# 0 18 0
# 0 0 1
# 1 14 1
# 1 17 1
# 1 20 1

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17_2_27747 Dupes Run TOTOPOL

CIF file