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CIF file

# This CIF file was created by TO_anneal version 1.007

data_13_1_17_bgbmin.cif
# energy = 0.975851
#FD = 23.76 T-atoms/1000 Angstroms^3

_cell_length_a           4.3235
_cell_length_b           4.3230
_cell_length_c           10.4272
_cell_angle_alpha        90.0000
_cell_angle_beta         59.7555
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19143 0.22169 0.07150
O O_11_1 0.00000 0.19513 0.25000
O O_11_2 0.00000 1.00000 0.50000
O O_11_3 0.50000 1.00000 0.50000
O O_11_4 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.975851

_iza_sc_FrameworkDensity = 23.758685

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 8 4.323491480 4.322959611 10.427174154 1.042929500 0.191428395 0.221689639 0.071500562 0.195128339 0.975850995
# Graph Descriptor
# 13
# 1
# 0 
# 4
# 0 3 0
# 0 9 0
# 0 15 0
# 0 17 0

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13_1_17 Dupes Run TOTOPOL

CIF file