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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_18224_bgbmin.cif
# energy = 0.011522
#FD = 18.07 T-atoms/1000 Angstroms^3

_cell_length_a           10.3049
_cell_length_b           13.5685
_cell_length_c           6.8100
_cell_angle_alpha        90.0000
_cell_angle_beta         111.5649
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15805 0.23636 0.14597
O O_11_1 0.00000 0.20588 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.22510 0.15015 0.31793
O O_12_2 0.34367 0.16096 0.73386
Si Si2 0.35973 0.11876 0.52161
O O_22_1 0.50000 0.16316 0.50000
O O_22_2 0.37017 0.00000 0.53593

_iza_sc_Energy_eV_TO2 = 0.011522

_iza_sc_FrameworkDensity = 18.068101

_iza_sc_avgTD10 = 935.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 61 88 120 155 192 241 295 344 404 473 539 
1 4 10 22 39 61 89 118 153 198 241 287 349 409 465 541

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.4.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 20 10.304888791 13.568484686 6.810031298 1.947175382 0.158052947 0.236364711 0.145973865 0.359728575 0.118761135 0.521608441 0.205875685 0.225101659 0.150152113 0.317932337 0.343674941 0.160961240 0.733860820 0.163163622 0.370173328 0.535930543 0.011522174
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 0 1
# 0 16 1
# 1 7 1
# 1 18 1

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12_2_18224 Dupes Run TOTOPOL

CIF file