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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_668_bgbmin.cif
# energy = 0.001962
#FD = 22.16 T-atoms/1000 Angstroms^3

_cell_length_a           4.9078
_cell_length_b           8.0718
_cell_length_c           9.1131
_cell_angle_alpha        90.0000
_cell_angle_beta         90.1282
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01047 0.18714 0.16922
O O_11_1 0.00000 0.24876 1.00000
O O_11_2 0.12939 0.00000 0.17691
O O_12_1 0.29423 0.19112 0.76277
O O_12_2 0.20550 0.30997 0.26316
Si Si2 0.48962 0.31234 0.66812
O O_22_1 0.50000 0.24762 0.50000
O O_22_2 0.37065 0.50000 0.67225

_iza_sc_Energy_eV_TO2 = 0.001962

_iza_sc_FrameworkDensity = 22.159883

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

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

#MMJT_TO_anneal_parms 22 4.907836589 8.071753151 9.113089848 1.573034589 0.010467115 0.187141308 0.169215151 0.489616481 0.312341672 0.668124424 0.248757753 0.129388567 0.176905887 0.294234086 0.191118658 0.762773727 0.205496396 0.309972886 0.263163848 0.247618814 0.370648995 0.672252915 0.001962003
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 4 1
# 0 7 1
# 1 7 1
# 1 24 1

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10_2_668 Dupes Run TOTOPOL

CIF file