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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_18857_bgbmin.cif
# energy = 0.140016
#FD = 26.03 T-atoms/1000 Angstroms^3

_cell_length_a           7.2338
_cell_length_b           15.6737
_cell_length_c           5.6970
_cell_angle_alpha        90.0000
_cell_angle_beta         159.0962
_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 0.12355 0.08745 0.28630
O O_11_1 0.75173 0.09069 0.07949
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.97023 0.16632 0.93847
Si Si2 0.82727 0.25000 0.61724
O O_22_1 0.19867 0.25000 0.82347

_iza_sc_Energy_eV_TO2 = 0.140016

_iza_sc_FrameworkDensity = 26.033995

_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 7.233796811 15.673696398 5.697033694 2.776753296 0.123554946 0.087450766 0.286300146 0.827269806 0.617241322 0.751733317 0.090689415 0.079493355 0.970225710 0.166315747 0.938472589 0.198667079 0.823474519 0.140015941
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 9 0
# 0 8 1
# 1 4 1

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11_2_18857 Dupes Run TOTOPOL

CIF file