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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246040_bgbmin.cif
# energy = 0.805209
#FD = 30.83 T-atoms/1000 Angstroms^3

_cell_length_a           7.7063
_cell_length_b           7.0471
_cell_length_c           5.1969
_cell_angle_alpha        90.0000
_cell_angle_beta         113.1495
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23087 0.00001 0.19359
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.33800 -0.08733 0.00301
O O_12_1 0.24831 0.80026 0.36086
Si Si2 0.30522 0.41018 0.00016
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.20442 0.46639 0.21858

_iza_sc_Energy_eV_TO2 = 0.805209

_iza_sc_FrameworkDensity = 30.828121

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 19 7.706284977 7.047142014 5.196864131 1.974830474 0.230870448 0.000005789 0.193593636 0.305217170 0.410183910 0.000156227 0.337998457 -0.087331022 0.003006370 0.248305279 0.800263315 0.360864202 0.204419904 0.466387938 0.218583301 0.805209392
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 21 0
# 0 21 1
# 1 17 1
# 1 23 1

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13_2_246040 Dupes Run TOTOPOL

CIF file