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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_36965_bgbmin.cif
# energy = 0.437330
#FD = 26.71 T-atoms/1000 Angstroms^3

_cell_length_a           7.8249
_cell_length_b           9.5840
_cell_length_c           10.3018
_cell_angle_alpha        90.0000
_cell_angle_beta         22.8080
_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 0.11378 0.13796 0.00003
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.00778 0.18197 0.22013
O O_12_2 0.60550 0.06871 0.67730
O O_12_3 0.19061 0.23172 0.34695
Si Si2 0.09850 0.11848 0.29686
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.437330

_iza_sc_FrameworkDensity = 26.712559

_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 7.824928682 9.583963254 10.301842902 0.398075308 0.113782639 0.137957934 0.000033152 0.098496224 0.118478559 0.296859062 0.007776834 0.181971881 0.220134380 0.605501641 0.068709101 0.677297927 0.190608261 0.231716783 0.346948913 0.437329765
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 5 1
# 0 19 1
# 1 12 1

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14_2_36965 Dupes Run TOTOPOL

CIF file