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CIF file

# This CIF file was created by TO_anneal version 1.009

data_107_2_11_bgbmin.cif
# energy = 0.024576
#FD = 18.91 T-atoms/1000 Angstroms^3

_cell_length_a           17.6911
_cell_length_b           17.6911
_cell_length_c           5.4065
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 m m'
_symmetry_Int_Tables_number 107

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21441 0.41570 0.00000
O O_11_1 0.00000 0.32169 0.49985
O O_12_1 0.14730 0.35325 0.00005
O O_12_2 0.26452 0.40388 0.25018
O O_12_3 0.09616 0.23544 0.24992
Si Si2 0.14080 0.26148 0.00004
O O_22_1 0.22478 0.22478 0.00003

_iza_sc_Energy_eV_TO2 = 0.024576

_iza_sc_FrameworkDensity = 18.911556

_iza_sc_avgTD10 = 757.500

loop_
_iza_sc_CoordinationSequence
1 4 10 18 29 48 72 96 122 158 199 228 270 332 379 433 
1 4 10 19 33 50 68 98 128 154 193 239 278 316 382 444

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6_{3}.4.6_{3}.6.6_{4}

#MMJT_TO_anneal_parms 20 17.691050944 5.406490478 0.214406555 0.415695219 0.140803610 0.261478863 0.000040121 0.321694526 0.499850324 0.147302684 0.353246883 0.000047473 0.264518039 0.403879093 0.250178674 0.096155864 0.235444888 0.249923885 0.224784641 0.000025869 0.024575631
# Graph Descriptor
# 107
# 2
# 0 0 
# 5
# 0 23 0
# 0 0 1
# 0 36 1
# 0 37 1
# 1 38 1

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107_2_11 Dupes Run TOTOPOL

CIF file