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CIF file

# This CIF file was created by TO_anneal version 1.009

data_127_2_4_bgbmin.cif
# energy = 0.752016
#FD = 23.23 T-atoms/1000 Angstroms^3

_cell_length_a           11.4834
_cell_length_b           11.4834
_cell_length_c           10.4450
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m b m'
_symmetry_Int_Tables_number 127

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14151 0.12839 0.14022
O O_11_1 0.14289 0.00000 0.13990
O O_11_2 0.19512 0.15407 0.00000
O O_12_1 0.22812 0.09897 0.26479
Si Si2 0.31140 0.00220 0.35680
O O_22_1 0.25455 0.00009 0.50000
O O_22_2 0.42223 0.07777 0.37638
O O_22_3 0.12757 0.37243 0.30748

_iza_sc_Energy_eV_TO2 = 0.752016

_iza_sc_FrameworkDensity = 23.232847

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 22 11.483389731 10.444973529 0.141509854 0.128394120 0.140216861 0.311403664 0.002202867 0.356799159 0.142893440 0.000002539 0.139902385 0.195121162 0.154068324 0.228123893 0.098968815 0.264787749 0.254552637 0.000091679 0.077771126 0.376375780 0.372428596 0.307478619 0.752015749
# Graph Descriptor
# 127
# 2
# 0 0 
# 6
# 0 4 0
# 0 28 0
# 0 0 1
# 1 29 1
# 1 42 1
# 1 43 1

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127_2_4 Dupes Run TOTOPOL

CIF file