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CIF file

# This CIF file was created by TO_anneal version 1.009

data_69_2_361_bgbmin.cif
# energy = 0.017334
#FD = 19.46 T-atoms/1000 Angstroms^3

_cell_length_a           14.9483
_cell_length_b           18.8784
_cell_length_c           8.7428
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14990 0.17666 0.18438
O O_11_1 0.25000 0.16560 0.25000
O O_11_2 0.10853 0.25000 0.25000
O O_11_3 0.15347 0.18031 0.00000
O O_12_1 0.08846 0.11065 0.23654
Si Si2 0.00000 0.08542 0.32838
O O_22_1 0.00000 0.00000 0.33928
O O_22_2 0.00000 0.11861 0.50000

_iza_sc_Energy_eV_TO2 = 0.017334

_iza_sc_FrameworkDensity = 19.455218

_iza_sc_avgTD10 = 936.333

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 63 89 118 152 195 242 290 344 404 472 540 
1 4 11 24 41 60 85 119 157 196 239 290 347 406 468 536

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 17 14.948250492 18.878445793 8.742759713 0.149901032 0.176659340 0.184379554 0.085422039 0.328383842 0.165598029 0.108526451 0.153472154 0.180312278 0.088459167 0.110651631 0.236537606 0.339279729 0.118607262 0.017333920
# Graph Descriptor
# 69
# 2
# 0 18 
# 6
# 0 9 0
# 0 12 0
# 0 19 0
# 0 0 1
# 1 1 1
# 1 8 1

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69_2_361 Dupes Run TOTOPOL

CIF file