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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_37803_bgbmin.cif
# energy = 0.046154
#FD = 19.01 T-atoms/1000 Angstroms^3

_cell_length_a           16.3766
_cell_length_b           9.1043
_cell_length_c           10.5222
_cell_angle_alpha        90.0000
_cell_angle_beta         164.4415
_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 0.13110 0.08617 0.31898
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.49635 0.09187 0.85678
O O_12_2 0.03381 0.00069 0.30130
O O_12_3 0.99643 0.24923 0.62048
Si Si2 0.86213 0.08497 0.41518
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.046154

_iza_sc_FrameworkDensity = 19.011717

_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 16.376550241 9.104253284 10.522221089 2.870045681 0.131104670 0.086172021 0.318980876 0.862134423 0.084969453 0.415178733 0.496349962 0.091874325 0.856775115 0.033808888 0.000692753 0.301299850 0.996433317 0.249233903 0.620475374 0.046153985
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 13 1
# 0 23 1
# 1 16 1

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14_2_37803 Dupes Run TOTOPOL

CIF file