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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_37210_bgbmin.cif
# energy = 0.038001
#FD = 19.62 T-atoms/1000 Angstroms^3

_cell_length_a           6.7722
_cell_length_b           8.9272
_cell_length_c           9.1761
_cell_angle_alpha        90.0000
_cell_angle_beta         132.6923
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22662 0.09560 0.19864
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.12412 0.13216 0.31180
O O_12_2 0.49990 0.00017 0.65693
O O_12_3 0.28596 0.24982 0.14269
Si Si2 0.22619 0.09567 0.52749
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.038001

_iza_sc_FrameworkDensity = 19.620030

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 6.772183086 8.927168987 9.176074405 2.315916949 0.226615283 0.095596255 0.198641520 0.226187897 0.095671950 0.527489773 0.124120629 0.132157573 0.311802576 0.499899187 0.000168974 0.656932917 0.285964451 0.249816475 0.142691680 0.038000638
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 13 1
# 0 19 1
# 1 10 1

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14_2_37210 Dupes Run TOTOPOL

CIF file