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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_621_bgbmin.cif
# energy = 0.001739
#FD = 19.81 T-atoms/1000 Angstroms^3

_cell_length_a           9.6216
_cell_length_b           8.1331
_cell_length_c           7.0529
_cell_angle_alpha        90.0000
_cell_angle_beta         47.0442
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01196 0.18797 0.20938
O O_11_1 0.00000 0.24266 1.00000
O O_11_2 0.08687 0.00000 0.15398
O O_12_1 0.15837 0.30860 0.18341
O O_12_2 0.19660 0.20211 0.50043
Si Si2 0.29256 0.31230 0.24518
O O_22_1 0.50000 0.23850 1.00000
O O_22_2 0.31506 0.50000 0.29779

_iza_sc_Energy_eV_TO2 = 0.001739

_iza_sc_FrameworkDensity = 19.805271

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 22 9.621564575 8.133062360 7.052931833 0.821076324 0.011962212 0.187969716 0.209382552 0.292563047 0.312298187 0.245183315 0.242655905 0.086866677 0.153976147 0.158369924 0.308596744 0.183410326 0.196599104 0.202109105 0.500431882 0.238504871 0.315059312 0.297793741 0.001739369
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 4 1
# 1 6 1
# 1 24 1

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10_2_621 Dupes Run TOTOPOL

CIF file