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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_7087_bgbmin.cif
# energy = 0.770868
#FD = 22.36 T-atoms/1000 Angstroms^3

_cell_length_a           7.9445
_cell_length_b           7.9445
_cell_length_c           11.3359
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.29450 0.13092
O O_11_1 0.00000 0.50000 0.12703
O O_11_2 0.00000 0.21754 1.00000
O O_11_3 0.20311 0.20311 0.86438
O O_12_1 0.01554 0.22896 0.26230
Si Si2 0.07908 0.31285 0.38288
O O_22_1 0.00000 0.50000 0.37970
O O_22_2 0.00000 0.22812 0.50000
O O_22_3 0.28586 0.28586 0.38822

_iza_sc_Energy_eV_TO2 = 0.770868

_iza_sc_FrameworkDensity = 22.362915

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 19 7.944523724 11.335895489 0.000001536 0.294501731 0.130919454 0.079082116 0.312850220 0.382878747 0.127028430 0.217538154 0.203105288 0.864383122 0.015539983 0.228960174 0.262302560 0.379699819 0.228116964 0.285856655 0.388217569 0.770867502
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 6 0
# 0 24 0
# 0 36 0
# 0 0 1
# 1 6 1
# 1 25 1
# 1 42 1

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111_2_7087 Dupes Run TOTOPOL

CIF file