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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15852_bgbmin.cif
# energy = 0.317706
#FD = 24.82 T-atoms/1000 Angstroms^3

_cell_length_a           6.9610
_cell_length_b           9.3459
_cell_length_c           6.6190
_cell_angle_alpha        90.0000
_cell_angle_beta         48.4613
_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 0.15332 0.08699 0.21103
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.26944 0.25000 0.18847
O O_12_1 0.00000 0.11050 0.11499
O O_12_2 0.67003 0.03001 0.02377
Si Si2 0.69930 0.09496 0.23191
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.57231 0.25000 0.31904

_iza_sc_Energy_eV_TO2 = 0.317706

_iza_sc_FrameworkDensity = 24.820615

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 6.960979823 9.345857497 6.618986153 0.845809271 0.153320784 0.086990438 0.211032983 0.699299392 0.094963831 0.231911218 0.269440596 0.188471270 0.000004205 0.110500021 0.114994624 0.670030735 0.030010095 0.023774488 0.572314894 0.319043299 0.317705511
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 6 1
# 0 12 1
# 1 13 1
# 1 18 1

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11_2_15852 Dupes Run TOTOPOL

CIF file