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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_36868_bgbmin.cif
# energy = 0.687001
#FD = 27.21 T-atoms/1000 Angstroms^3

_cell_length_a           4.1609
_cell_length_b           9.5996
_cell_length_c           10.3740
_cell_angle_alpha        90.0000
_cell_angle_beta         134.7985
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46329 0.10959 0.13194
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.53677 0.18043 0.29528
O O_12_2 0.00000 0.06021 0.25494
O O_12_3 0.37501 0.22920 0.00000
Si Si2 0.42446 0.14347 0.41113
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.687001

_iza_sc_FrameworkDensity = 27.208122

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 4.160892689 9.599552884 10.374019819 2.352678033 0.463291617 0.109587845 0.131943731 0.424461915 0.143469574 0.411130053 0.536773210 0.180432755 0.295276433 0.000003519 0.060208085 0.254939736 0.375010569 0.229196937 0.000000938 0.687000693
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 3 1
# 0 19 1
# 1 13 1

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14_2_36868 Dupes Run TOTOPOL

CIF file