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CIF file

# This CIF file was created by TO_anneal version 1.009

data_52_2_36645_bgbmin.cif
# energy = 0.028995
#FD = 19.79 T-atoms/1000 Angstroms^3

_cell_length_a           4.9310
_cell_length_b           21.4689
_cell_length_c           7.6367
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32529 0.06214 0.11187
O O_11_1 0.25000 0.00000 0.22527
O O_11_2 0.64696 0.06146 0.06644
O O_12_1 0.25401 0.12672 0.21335
Si Si2 0.30269 0.19422 0.11653
O O_22_1 0.22535 0.25000 0.25000
O O_22_2 0.61763 0.19986 0.05859

_iza_sc_Energy_eV_TO2 = 0.028995

_iza_sc_FrameworkDensity = 19.791243

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416

loop_
_iza_sc_VertexSymbols
4.4.4.4.12_{2}.0
4.6.4.6.6.12_{2}

#MMJT_TO_anneal_parms 20 4.930957165 21.468902258 7.636701797 0.325293932 0.062139421 0.111874321 0.302686227 0.194218430 0.116526561 0.225271536 0.646960789 0.061458723 0.066444579 0.254005263 0.126716758 0.213353104 0.225349191 0.617630944 0.199863527 0.058590294 0.028995059
# Graph Descriptor
# 52
# 2
# 0 0 
# 5
# 0 3 0
# 0 14 0
# 0 0 1
# 1 5 1
# 1 14 1

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52_2_36645 Dupes Run TOTOPOL

CIF file