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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651033_bgbmin.cif
# energy = 0.178777
#FD = 24.76 T-atoms/1000 Angstroms^3

_cell_length_a           8.9005
_cell_length_b           12.2409
_cell_length_c           6.0342
_cell_angle_alpha        22.6789
_cell_angle_beta         127.7347
_cell_angle_gamma        138.1805
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11058 0.29718 0.24048
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.34351 0.34315 0.46901
O O_12_2 0.17994 -0.31707 0.50911
O O_12_3 0.09847 -0.12230 0.43993
Si Si2 0.29483 0.00458 0.19003
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.178777

_iza_sc_FrameworkDensity = 24.761437

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 8.900509488 12.240850566 6.034226153 0.395821186 2.229391896 2.411704058 0.110575631 0.297176221 0.240479132 0.294825946 0.004584008 0.190031387 0.343514221 0.343145696 0.469006233 0.179941301 -0.317069238 0.509111195 0.098474649 -0.122298702 0.439929953 0.178777282
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 5 1
# 0 10 1
# 1 19 1

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2_2_651033 Dupes Run TOTOPOL

CIF file