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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_4300_bgbmin.cif
# energy = 0.564775
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           13.1335
_cell_length_b           11.4403
_cell_length_c           12.0083
_cell_angle_alpha        90.0000
_cell_angle_beta         168.5502
_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 0.53977 0.06862 0.43144
O O_11_1 0.09132 0.14032 0.00004
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.23415 0.00000 0.00233
Si Si2 0.00045 0.11792 0.31732
O O_22_1 0.59968 0.11024 0.99433
O O_22_2 0.00188 0.25000 0.25807

_iza_sc_Energy_eV_TO2 = 0.564775

_iza_sc_FrameworkDensity = 22.336209

_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 21 13.133541280 11.440260092 12.008271470 2.941755271 0.539770672 0.068616883 0.431441652 0.000447198 0.117916975 0.317318985 0.091315160 0.140315112 0.000044075 0.234152971 0.000002158 0.002332717 0.599679112 0.110244233 0.994327032 0.001879385 0.258071969 0.564774700
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 4 0
# 0 13 0
# 0 9 1
# 1 4 1
# 1 18 1

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11_2_4300 Dupes Run TOTOPOL

CIF file