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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_18868_bgbmin.cif
# energy = 0.133110
#FD = 26.67 T-atoms/1000 Angstroms^3

_cell_length_a           8.1800
_cell_length_b           11.4149
_cell_length_c           7.1788
_cell_angle_alpha        90.0000
_cell_angle_beta         160.3911
_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 0.12929 0.00038 0.35758
O O_11_1 0.66457 0.06014 0.96587
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.84193 0.13550 0.55523
Si Si2 0.78225 0.25000 0.36095
O O_22_1 0.22675 0.25000 0.68233

_iza_sc_Energy_eV_TO2 = 0.133110

_iza_sc_FrameworkDensity = 26.672101

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 17 8.179985132 11.414854538 7.178792591 2.799352382 0.129288942 0.000375817 0.357581312 0.782252611 0.360954361 0.664567044 0.060136548 0.965874462 0.841929634 0.135502017 0.555226139 0.226748962 0.682333849 0.133109711
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 9 0
# 0 13 1
# 1 4 1

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11_2_18868 Dupes Run TOTOPOL

CIF file