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CIF file

# This CIF file was created by TO_anneal version 1.009

data_5_2_24374_bgbmin.cif
# energy = 0.004806
#FD = 26.78 T-atoms/1000 Angstroms^3

_cell_length_a           8.9047
_cell_length_b           4.7072
_cell_length_c           8.4731
_cell_angle_alpha        90.0000
_cell_angle_beta         122.7347
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34329 0.00000 0.12592
O O_11_1 0.31755 0.27793 0.00041
O O_12_1 0.33963 0.09448 0.30781
O O_12_2 0.03227 0.34940 0.19303
Si Si2 0.21763 0.23857 0.37487
O O_22_1 0.17642 0.00508 0.48761

_iza_sc_Energy_eV_TO2 = 0.004806

_iza_sc_FrameworkDensity = 26.777685

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 21 8.904732557 4.707232701 8.473052821 2.142125430 0.343285685 0.125922955 0.217634791 0.238574679 0.374870690 0.317548189 0.277930333 0.000409941 0.339627998 0.094482881 0.307808860 0.032268457 0.349404027 0.193031540 0.176415317 0.005078016 0.487605918 0.004806232
# Graph Descriptor
# 5
# 2
# 0 0 
# 4
# 0 21 0
# 0 0 1
# 0 6 1
# 1 22 1

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5_2_24374 Dupes Run TOTOPOL

CIF file