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CIF file

# This CIF file was created by TO_anneal version 1.009

data_48_2_239656_bgbmin.cif
# energy = 0.678439
#FD = 31.63 T-atoms/1000 Angstroms^3

_cell_length_a           11.1866
_cell_length_b           11.0048
_cell_length_c           4.1096
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n n n:1'
_symmetry_Int_Tables_number 48

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12456 0.10745 0.19487
O O_11_1 0.00000 0.10887 1.00000
O O_11_2 0.12543 0.00000 0.50000
O O_12_1 0.12176 0.24982 0.24978
O O_12_2 0.24983 0.38701 0.51012
Si Si2 0.12430 0.39219 0.30437
O O_22_1 0.00000 0.39070 0.50000
O O_22_2 0.12508 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.678439

_iza_sc_FrameworkDensity = 31.625890

_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 19 11.186626540 11.004778747 4.109573643 0.124559935 0.107446344 0.194866907 0.124299169 0.392189151 0.304366909 0.108865731 0.125428420 0.121759709 0.249816911 0.249778512 0.249826945 0.387007233 0.510124461 0.390701511 0.125077747 0.678439487
# Graph Descriptor
# 48
# 2
# 0 0 
# 6
# 0 9 0
# 0 13 0
# 0 0 1
# 0 18 1
# 1 10 1
# 1 15 1

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48_2_239656 Dupes Run TOTOPOL

CIF file