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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_18860_bgbmin.cif
# energy = 0.414324
#FD = 21.48 T-atoms/1000 Angstroms^3

_cell_length_a           11.0973
_cell_length_b           9.7352
_cell_length_c           10.5560
_cell_angle_alpha        90.0000
_cell_angle_beta         165.8215
_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 0.14412 0.01982 0.00008
O O_11_1 0.64097 0.10523 0.46098
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.00176 0.11596 0.22992
Si Si2 0.03528 0.25000 0.35447
O O_22_1 0.59165 0.25000 0.00038

_iza_sc_Energy_eV_TO2 = 0.414324

_iza_sc_FrameworkDensity = 21.479484

_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 11.097328819 9.735212780 10.555958336 2.894131284 0.144119395 0.019819195 0.000075478 0.035284464 0.354474015 0.640966077 0.105227720 0.460975491 0.001755225 0.115957779 0.229915907 0.591645423 0.000379446 0.414324498
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 9 0
# 0 9 1
# 1 4 1

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11_2_18860 Dupes Run TOTOPOL

CIF file