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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_38724_bgbmin.cif
# energy = 0.941813
#FD = 21.77 T-atoms/1000 Angstroms^3

_cell_length_a           12.9086
_cell_length_b           9.5584
_cell_length_c           18.1610
_cell_angle_alpha        90.0000
_cell_angle_beta         170.5614
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.70728 0.07846 0.50160
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.95364 0.12510 0.59785
O O_12_2 0.63289 0.00026 0.99999
O O_12_3 0.54578 0.23396 0.41484
Si Si2 0.23154 0.12242 0.71603
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.941813

_iza_sc_FrameworkDensity = 21.770302

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 12.908628717 9.558400700 18.161027407 2.976857664 0.707276879 0.078462344 0.501601759 0.231541711 0.122422095 0.716025198 0.953641411 0.125100213 0.597846499 0.632889786 0.000264929 0.999991319 0.545781866 0.233956541 0.414842402 0.941812640
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 3 1
# 0 17 1
# 0 19 1
# 1 10 1

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14_2_38724 Dupes Run TOTOPOL

CIF file