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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_18960_bgbmin.cif
# energy = 0.598121
#FD = 25.20 T-atoms/1000 Angstroms^3

_cell_length_a           9.3391
_cell_length_b           10.5832
_cell_length_c           8.4737
_cell_angle_alpha        90.0000
_cell_angle_beta         163.4846
_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 0.48995 0.00099 0.29876
O O_11_1 0.00014 0.07682 0.75697
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.76974 0.12751 0.04622
Si Si2 0.00028 0.25000 0.38093
O O_22_1 0.56537 0.25000 0.05510

_iza_sc_Energy_eV_TO2 = 0.598121

_iza_sc_FrameworkDensity = 25.201065

_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 9.339135903 10.583150369 8.473734966 2.853344455 0.489946868 0.000987379 0.298760413 0.000276117 0.380934081 0.000141581 0.076824056 0.756972109 0.769744875 0.127508526 0.046217627 0.565371285 0.055101444 0.598121178
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 13 0
# 0 9 1
# 1 4 1

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11_2_18960 Dupes Run TOTOPOL

CIF file