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CIF file

# This CIF file was created by TO_anneal version 1.009

data_55_2_74_bgbmin.cif
# energy = 0.133075
#FD = 25.45 T-atoms/1000 Angstroms^3

_cell_length_a           7.8757
_cell_length_b           10.5171
_cell_length_c           7.5899
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13296 0.10955 0.19690
O O_11_1 0.50000 0.50000 0.27010
O O_11_2 0.19636 0.07101 0.00000
O O_12_1 0.04595 0.24683 0.18691
O O_12_2 0.29541 0.13315 0.32538
Si Si2 0.00000 0.37015 0.30373
O O_22_1 0.50000 0.00000 0.19235
O O_22_2 0.08880 0.37684 0.50000

_iza_sc_Energy_eV_TO2 = 0.133075

_iza_sc_FrameworkDensity = 25.450791

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 21 7.875683430 10.517091347 7.589878136 0.132961043 0.109545226 0.196895744 0.000000606 0.370148170 0.303727641 0.270099789 0.196364217 0.071012022 0.045949416 0.246829216 0.186912703 0.295412589 0.133147647 0.325380746 0.192346963 0.088803803 0.376839383 0.133075141
# Graph Descriptor
# 55
# 2
# 0 0 
# 6
# 0 1 0
# 0 21 0
# 0 0 1
# 0 23 1
# 1 2 1
# 1 22 1

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55_2_74 Dupes Run TOTOPOL

CIF file