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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_37240_bgbmin.cif
# energy = 0.038064
#FD = 19.51 T-atoms/1000 Angstroms^3

_cell_length_a           6.7841
_cell_length_b           8.9439
_cell_length_c           10.0045
_cell_angle_alpha        90.0000
_cell_angle_beta         137.5105
_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 0.16919 0.09514 0.19805
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.50012 0.12998 0.31440
O O_12_2 0.17898 0.00018 0.33946
O O_12_3 0.00034 0.24984 0.64161
Si Si2 0.83088 0.09491 0.52902
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.038064

_iza_sc_FrameworkDensity = 19.510979

_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 6.784109313 8.943875220 10.004504162 2.400010315 0.169188848 0.095143899 0.198052338 0.830881988 0.094908944 0.529024233 0.500118706 0.129976588 0.314395773 0.178983446 0.000178971 0.339456816 0.000338682 0.249838051 0.641607458 0.038064160
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 13 1
# 0 23 1
# 1 16 1

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14_2_37240 Dupes Run TOTOPOL

CIF file