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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14390_bgbmin.cif
# energy = 0.585255
#FD = 27.31 T-atoms/1000 Angstroms^3

_cell_length_a           4.7208
_cell_length_b           11.2170
_cell_length_c           13.7961
_cell_angle_alpha        90.0000
_cell_angle_beta         23.6413
_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 0.19365 0.11736 0.00009
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.00055 0.25000 0.03396
O O_12_1 0.77116 0.12490 0.73251
O O_12_2 0.75834 0.11122 0.91184
Si Si2 0.61266 0.12070 0.66481
O O_22_1 1.00000 0.00000 0.50000
O O_22_2 0.88197 0.25000 0.53592

_iza_sc_Energy_eV_TO2 = 0.585255

_iza_sc_FrameworkDensity = 27.308174

_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 4.720753991 11.216967069 13.796098468 0.412618121 0.193646043 0.117356472 0.000092839 0.612661121 0.120697415 0.664809562 0.000550868 0.033955945 0.771164988 0.124904770 0.732512956 0.758341567 0.111220933 0.911842371 0.881965196 0.535915410 0.585254742
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 2 1
# 0 5 1
# 1 16 1
# 1 18 1

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11_2_14390 Dupes Run TOTOPOL

CIF file