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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_25744_bgbmin.cif
# energy = 0.641735
#FD = 32.28 T-atoms/1000 Angstroms^3

_cell_length_a           7.4502
_cell_length_b           7.4533
_cell_length_c           8.9273
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30027 0.46300 0.18656
O O_12_1 0.09736 0.40253 0.12501
O O_12_2 0.15714 0.15687 0.37506
O O_12_3 0.18516 0.05040 0.13976
O O_12_4 0.44962 0.31478 0.11026
Si Si2 0.03692 0.19976 0.06351

_iza_sc_Energy_eV_TO2 = 0.641735

_iza_sc_FrameworkDensity = 32.276225

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690 
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 21 7.450179551 7.453301110 8.927335314 0.300266588 0.463001503 0.186560893 0.036916984 0.199759809 0.063509859 0.097363932 0.402533599 0.125009093 0.157137320 0.156874953 0.375057715 0.185163689 0.050398843 0.139761646 0.449617429 0.314784929 0.110255737 0.641735206
# Graph Descriptor
# 20
# 2
# 0 0 
# 4
# 0 0 1
# 0 1 1
# 0 17 1
# 0 23 1

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20_2_25744 Dupes Run TOTOPOL

CIF file