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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_19821_bgbmin.cif
# energy = 0.011413
#FD = 17.68 T-atoms/1000 Angstroms^3

_cell_length_a           9.9582
_cell_length_b           9.9582
_cell_length_c           9.1264
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13548 0.36448 0.07984
O O_11_1 0.00000 0.31183 1.00000
O O_11_2 0.18805 0.50000 1.00000
O O_11_3 0.25002 0.25002 0.06874
O O_12_1 0.10373 0.39622 0.25000
Si Si2 0.13548 0.36449 0.42016
O O_22_1 0.00000 0.31183 0.50000
O O_22_2 0.18806 0.50000 0.50000
O O_22_3 0.25002 0.25002 0.43125

_iza_sc_Energy_eV_TO2 = 0.011413

_iza_sc_FrameworkDensity = 17.679117

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 19 9.958205876 9.126351813 0.135482917 0.364484945 0.079837478 0.135484551 0.364487028 0.420163677 0.311827964 0.188054427 0.250020515 0.068744045 0.103731372 0.396216614 0.250001460 0.311833403 0.188062008 0.250023554 0.431254567 0.011413372
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 33 0
# 0 42 0
# 0 0 1
# 1 25 1
# 1 34 1
# 1 42 1

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111_2_19821 Dupes Run TOTOPOL

CIF file