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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_38260_bgbmin.cif
# energy = 0.044285
#FD = 19.32 T-atoms/1000 Angstroms^3

_cell_length_a           6.8123
_cell_length_b           9.1167
_cell_length_c           10.5622
_cell_angle_alpha        90.0000
_cell_angle_beta         39.1526
_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 0.12551 0.08362 0.06200
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.49979 0.08399 0.87432
O O_12_2 0.99997 0.00021 0.75004
O O_12_3 0.99987 0.24997 0.12466
Si Si2 0.87414 0.08369 0.68767
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.044285

_iza_sc_FrameworkDensity = 19.315813

_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 6.812251027 9.116694807 10.562156676 0.683341804 0.125509649 0.083616624 0.061999780 0.874138832 0.083692711 0.687674424 0.499786289 0.083985911 0.874324930 0.999974930 0.000205545 0.750037297 0.999872998 0.249969678 0.124658765 0.044285388
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 13 1
# 0 23 1
# 1 16 1

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14_2_38260 Dupes Run TOTOPOL

CIF file