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CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_99705_bgbmin.cif
# energy = 0.792235
#FD = 23.91 T-atoms/1000 Angstroms^3

_cell_length_a           13.2290
_cell_length_b           7.3436
_cell_length_c           6.8871
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01056 0.21161 0.23395
O O_11_1 0.50000 0.50000 0.30553
O O_11_2 0.00628 0.21545 0.00000
O O_12_1 0.12478 0.23712 0.30003
O O_13_1 0.06954 0.62706 0.31777
Si Si2 0.18862 0.23024 0.50000
O O_23_1 0.21764 0.41234 0.50000
O O_23_2 0.20287 0.63651 0.50000
Si Si3 0.10949 0.49999 0.50000

_iza_sc_Energy_eV_TO2 = 0.792235

_iza_sc_FrameworkDensity = 23.913568

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510

loop_
_iza_sc_VertexSymbols
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 23 13.228995717 7.343640113 6.887115025 0.010564980 0.211609635 0.233947352 0.188620860 0.230236471 0.109494943 0.499992084 0.305525972 0.006279350 0.215446406 0.124784199 0.237117125 0.300033182 0.069540694 0.627060700 0.317765549 0.217638228 0.412335183 0.202870689 0.636510497 0.792235207
# Graph Descriptor
# 55
# 3
# 0 14 14 
# 6
# 0 1 0
# 0 21 0
# 0 0 1
# 0 2 2
# 1 0 2
# 1 8 2

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55_3_99705 Dupes Run TOTOPOL

CIF file