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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_542093_bgbmin.cif
# energy = 0.019630
#FD = 24.49 T-atoms/1000 Angstroms^3

_cell_length_a           23.0321
_cell_length_b           16.0372
_cell_length_c           9.0823
_cell_angle_alpha        163.7235
_cell_angle_beta         160.5359
_cell_angle_gamma        10.0158
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03126 0.31248 0.59413
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 0.50000 1.00000
O O_12_1 -0.26665 0.87777 -0.26278
O O_12_2 0.61007 0.12279 0.35733
Si Si2 0.34442 0.68489 0.77859
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.019630

_iza_sc_FrameworkDensity = 24.491629

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 18 23.032130736 16.037169701 9.082289118 2.857513534 2.801879754 0.174808311 0.031263703 0.312476989 0.594129661 0.344419460 0.684885501 0.778592300 -0.266648457 0.877768383 -0.262782618 0.610070650 0.122786190 0.357334653 0.019629962
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 14 0
# 0 17 1
# 0 19 1
# 1 16 1
# 1 23 1

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2_2_542093 Dupes Run TOTOPOL

CIF file