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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15844_bgbmin.cif
# energy = 0.405473
#FD = 19.73 T-atoms/1000 Angstroms^3

_cell_length_a           6.8923
_cell_length_b           9.2557
_cell_length_c           15.4865
_cell_angle_alpha        90.0000
_cell_angle_beta         155.7659
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48725 0.08717 0.72851
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.49230 0.25000 0.68672
O O_12_1 0.39196 0.11110 0.79401
O O_12_2 0.99993 0.00047 0.08005
Si Si2 0.68917 0.10331 0.00257
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.95277 0.25000 0.13848

_iza_sc_Energy_eV_TO2 = 0.405473

_iza_sc_FrameworkDensity = 19.728175

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 6.892261590 9.255736396 15.486529283 2.718628589 0.487253326 0.087173773 0.728513343 0.689166321 0.103314250 0.002566524 0.492304265 0.686724818 0.391957624 0.111098449 0.794011286 0.999928457 0.000465166 0.080051529 0.952765562 0.138483709 0.405472825
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 1 1
# 0 16 1
# 1 12 1
# 1 18 1

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11_2_15844 Dupes Run TOTOPOL

CIF file