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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15874_bgbmin.cif
# energy = 0.008973
#FD = 22.22 T-atoms/1000 Angstroms^3

_cell_length_a           4.9209
_cell_length_b           17.2152
_cell_length_c           4.9118
_cell_angle_alpha        90.0000
_cell_angle_beta         120.0877
_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 0.00214 0.09375 0.51855
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.05409 0.12974 0.24265
O O_12_2 0.28491 0.12163 0.85827
O O_12_3 0.66947 0.12373 0.47319
Si Si2 0.33980 0.15631 0.18858
O O_22_1 0.35370 0.25000 0.18063

_iza_sc_Energy_eV_TO2 = 0.008973

_iza_sc_FrameworkDensity = 22.220222

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 21 4.920897679 17.215189227 4.911783562 2.095925457 0.002142252 0.093753463 0.518548691 0.339802787 0.156312548 0.188575569 0.054089906 0.129741743 0.242652224 0.284908263 0.121634028 0.858272542 0.669474703 0.123726107 0.473187361 0.353696980 0.180631358 0.008973354
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 1 1
# 0 6 1
# 1 18 1

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11_2_15874 Dupes Run TOTOPOL

CIF file