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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_47845_bgbmin.cif
# energy = 0.040121
#FD = 19.25 T-atoms/1000 Angstroms^3

_cell_length_a           6.8324
_cell_length_b           8.9704
_cell_length_c           10.1406
_cell_angle_alpha        90.0000
_cell_angle_beta         41.9641
_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 0.66550 0.09303 0.03167
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.00137 0.12405 0.81959
O O_12_2 0.65834 0.00089 0.17133
O O_12_3 0.50322 0.24975 0.63598
Si Si2 0.33711 0.09367 0.69572
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.040121

_iza_sc_FrameworkDensity = 19.250152

_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 19 6.832404544 8.970404074 10.140563703 0.732410988 0.665502594 0.093026362 0.031665275 0.337109382 0.093670232 0.695724891 0.001372948 0.124047887 0.819586443 0.658335400 0.000890734 0.171331596 0.503219037 0.249751862 0.635975670 0.040121154
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 12 0
# 0 5 1
# 0 13 1
# 0 19 1
# 1 13 1

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14_2_47845 Dupes Run TOTOPOL

CIF file