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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_26677_bgbmin.cif
# energy = 0.081045
#FD = 23.74 T-atoms/1000 Angstroms^3

_cell_length_a           13.4159
_cell_length_b           11.6550
_cell_length_c           6.7934
_cell_angle_alpha        90.0000
_cell_angle_beta         39.3737
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.25000 0.26206
O O_11_1 0.00000 0.25000 0.50000
O O_12_1 0.09444 0.13697 0.66898
O O_12_2 0.32864 0.22633 0.09700
O O_12_3 0.39192 0.14248 0.35468
Si Si2 0.28175 0.12613 0.32815
O O_22_1 0.31293 0.00000 0.18675

_iza_sc_Energy_eV_TO2 = 0.081045

_iza_sc_FrameworkDensity = 23.743901

_iza_sc_avgTD10 = 874.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 38 58 80 112 144 180 226 270 320 380 436 500 
1 4 10 22 38 56 82 112 142 182 226 268 322 380 434 502

loop_
_iza_sc_VertexSymbols
4.6.4.6.8_{2}.10_{10}
4.6_{2}.4.8.6.6_{2}

#MMJT_TO_anneal_parms 22 13.415872451 11.655001910 6.793443640 0.687200880 0.000000146 0.249999518 0.262063536 0.281748697 0.126128960 0.328147103 0.249998467 0.094437104 0.136966564 0.668975790 0.328636057 0.226329119 0.097004288 0.391920427 0.142483284 0.354679724 0.312933720 0.186746947 0.081045491
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 4 0
# 0 4 1
# 0 15 1
# 0 24 1
# 1 18 1

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12_2_26677 Dupes Run TOTOPOL

CIF file