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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_192355_bgbmin.cif
# energy = 0.621125
#FD = 32.53 T-atoms/1000 Angstroms^3

_cell_length_a           23.4657
_cell_length_b           4.4926
_cell_length_c           10.5316
_cell_angle_alpha        90.0000
_cell_angle_beta         153.7038
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13067 0.19997 0.42955
O O_12_1 0.10044 0.38412 0.24245
O O_12_2 0.44239 0.36696 0.24348
O O_12_3 0.21516 0.23462 0.26977
O O_12_4 0.39837 0.15934 0.48501
Si Si2 0.07811 0.34606 0.04471

_iza_sc_Energy_eV_TO2 = 0.621125

_iza_sc_FrameworkDensity = 32.529778

_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 22 23.465654135 4.492598315 10.531574000 2.682637249 0.130672726 0.199966492 0.429548235 0.078113922 0.346057324 0.044714655 0.100441546 0.384117987 0.242448691 0.442385976 0.366961247 0.243483799 0.215161209 0.234619775 0.269766851 0.398369385 0.159339599 0.485012091 0.621124511
# Graph Descriptor
# 15
# 2
# 0 0 
# 4
# 0 0 1
# 0 9 1
# 0 18 1
# 0 21 1

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15_2_192355 Dupes Run TOTOPOL

CIF file