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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15824_bgbmin.cif
# energy = 0.009745
#FD = 19.17 T-atoms/1000 Angstroms^3

_cell_length_a           9.4684
_cell_length_b           10.1198
_cell_length_c           12.7248
_cell_angle_alpha        90.0000
_cell_angle_beta         159.9851
_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 0.37054 0.09976 0.72875
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.23509 0.25000 0.66154
O O_12_1 0.46972 0.08793 0.67379
O O_12_2 0.78058 0.06174 0.08196
Si Si2 0.26624 0.09986 0.41579
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.31457 0.25000 0.40696

_iza_sc_Energy_eV_TO2 = 0.009745

_iza_sc_FrameworkDensity = 19.170419

_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 20 9.468378154 10.119756037 12.724788223 2.792266479 0.370543173 0.099762173 0.728750021 0.266238722 0.099855778 0.415789598 0.235088049 0.661535840 0.469723011 0.087927915 0.673785872 0.780578470 0.061742934 0.081961092 0.314569172 0.406958730 0.009744683
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 0 1
# 0 4 1
# 1 13 1
# 1 18 1

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11_2_15824 Dupes Run TOTOPOL

CIF file