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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_18944_bgbmin.cif
# energy = 0.110033
#FD = 22.99 T-atoms/1000 Angstroms^3

_cell_length_a           6.6604
_cell_length_b           14.7447
_cell_length_c           6.4235
_cell_angle_alpha        90.0000
_cell_angle_beta         155.5584
_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 0.53888 0.10752 0.49194
O O_11_1 0.07677 0.13248 0.90548
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.47846 0.16016 0.65284
Si Si2 0.43781 0.25000 0.75713
O O_22_1 0.89667 0.25000 0.35306

_iza_sc_Energy_eV_TO2 = 0.110033

_iza_sc_FrameworkDensity = 22.987369

_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 6.660392584 14.744672301 6.423503470 2.715005456 0.538876305 0.107521949 0.491942440 0.437814652 0.757127787 0.076770993 0.132479611 0.905482919 0.478456714 0.160164229 0.652844887 0.896665253 0.353064289 0.110032716
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 13 0
# 0 0 1
# 1 4 1

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11_2_18944 Dupes Run TOTOPOL

CIF file