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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_3163_bgbmin.cif
# energy = 0.096586
#FD = 21.46 T-atoms/1000 Angstroms^3

_cell_length_a           7.8324
_cell_length_b           18.7590
_cell_length_c           7.1765
_cell_angle_alpha        90.0000
_cell_angle_beta         159.3005
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00590 0.08615 0.01069
O O_11_1 0.49234 0.11428 0.39967
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.03703 0.11116 0.25712
Si Si2 0.06036 0.17217 0.43898
O O_22_1 0.57733 0.16454 0.07654
O O_22_2 0.04506 0.25000 0.32409

_iza_sc_Energy_eV_TO2 = 0.096586

_iza_sc_FrameworkDensity = 21.464829

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 21 7.832413462 18.758961633 7.176456294 2.780318556 0.005897386 0.086148647 0.010691760 0.060357503 0.172174812 0.438983769 0.492337335 0.114280845 0.399665612 0.037025567 0.111162305 0.257119598 0.577328686 0.164541043 0.076536404 0.045058200 0.324090831 0.096586432
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 4 0
# 0 9 0
# 0 0 1
# 1 4 1
# 1 18 1

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11_2_3163 Dupes Run TOTOPOL

CIF file