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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14331_bgbmin.cif
# energy = 0.135695
#FD = 22.81 T-atoms/1000 Angstroms^3

_cell_length_a           10.5694
_cell_length_b           9.2271
_cell_length_c           6.4567
_cell_angle_alpha        90.0000
_cell_angle_beta         146.1580
_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 0.18460 0.08568 0.11251
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.10709 0.25000 0.00000
O O_12_1 0.43306 0.09606 0.55715
O O_12_2 0.18638 0.01768 0.88032
Si Si2 0.63440 0.08431 0.00001
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.72140 0.25000 0.17568

_iza_sc_Energy_eV_TO2 = 0.135695

_iza_sc_FrameworkDensity = 22.813071

_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 10.569425707 9.227107836 6.456672223 2.550938784 0.184596329 0.085676776 0.112513959 0.634401353 0.084311046 0.000007610 0.107089491 0.000004361 0.433062661 0.096059512 0.557154163 0.186382023 0.017682078 0.880316000 0.721404914 0.175677770 0.135694672
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 1 1
# 0 12 1
# 1 12 1
# 1 18 1

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11_2_14331 Dupes Run TOTOPOL

CIF file