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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_520_bgbmin.cif
# energy = 0.966952
#FD = 29.84 T-atoms/1000 Angstroms^3

_cell_length_a           5.7511
_cell_length_b           11.0628
_cell_length_c           4.3869
_cell_angle_alpha        90.0000
_cell_angle_beta         106.1790
_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 0.29197 0.13230 0.14418
O O_11_1 0.00000 0.12728 1.00000
O O_11_2 0.50000 0.12847 0.50000
O O_11_3 0.29603 0.00000 0.00003
O O_12_1 0.28660 0.26515 0.00000
Si Si2 0.28055 0.36590 0.70917
O O_22_1 0.00000 0.34875 0.50000
O O_22_2 0.50000 0.37021 0.50000
O O_22_3 0.27387 0.50000 0.85658

_iza_sc_Energy_eV_TO2 = 0.966952

_iza_sc_FrameworkDensity = 29.844810

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865 
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.8_{2}
4.8.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 21 5.751104254 11.062752243 4.386887310 1.853173360 0.291965841 0.132299544 0.144182439 0.280549372 0.365902963 0.709172894 0.127275486 0.128472357 0.296033032 0.000034740 0.286596795 0.265150125 0.000002000 0.348749195 0.370213764 0.273874606 0.856581806 0.966951722
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 7 0
# 0 21 0
# 0 2 1
# 1 4 1
# 1 7 1
# 1 24 1

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10_2_520 Dupes Run TOTOPOL

CIF file