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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_19037_bgbmin.cif
# energy = 0.254078
#FD = 27.51 T-atoms/1000 Angstroms^3

_cell_length_a           8.1505
_cell_length_b           11.4710
_cell_length_c           7.0311
_cell_angle_alpha        90.0000
_cell_angle_beta         160.6253
_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 0.89307 0.00001 0.65733
O O_11_1 0.32685 0.05439 0.99999
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.99997 0.13726 0.26999
Si Si2 0.87317 0.25000 0.99995
O O_22_1 0.29881 0.25000 0.29912

_iza_sc_Energy_eV_TO2 = 0.254078

_iza_sc_FrameworkDensity = 27.513059

_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 8.150512484 11.471005351 7.031086560 2.803440619 0.893071803 0.000005080 0.657331925 0.873174197 0.999950588 0.326853948 0.054393758 0.999993909 0.999969981 0.137264929 0.269986241 0.298814993 0.299120709 0.254077849
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 17 0
# 0 17 1
# 1 4 1

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11_2_19037 Dupes Run TOTOPOL

CIF file