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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_14287_bgbmin.cif
# energy = 0.532065
#FD = 27.35 T-atoms/1000 Angstroms^3

_cell_length_a           10.4706
_cell_length_b           11.2284
_cell_length_c           6.6983
_cell_angle_alpha        90.0000
_cell_angle_beta         158.1919
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12306 0.12166 0.30717
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.11420 0.25000 0.16996
O O_12_1 0.53297 0.11323 0.00002
O O_12_2 0.80223 0.13521 0.00002
Si Si2 0.83790 0.12701 0.28688
O O_22_1 1.00000 0.00000 0.50000
O O_22_2 1.00000 0.25000 0.59609

_iza_sc_Energy_eV_TO2 = 0.532065

_iza_sc_FrameworkDensity = 27.345070

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 10.470556820 11.228402370 6.698306750 2.760969119 0.123059756 0.121655795 0.307165180 0.837897219 0.127010560 0.286883510 0.114201823 0.169963997 0.532969838 0.113233672 0.000020154 0.802229770 0.135211915 0.000019849 0.999997006 0.596092724 0.532065066
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 1 1
# 0 6 1
# 1 16 1
# 1 18 1

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11_2_14287 Dupes Run TOTOPOL

CIF file