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CIF file

# This CIF file was created by TO_anneal version 1.009

data_102_2_667_bgbmin.cif
# energy = 0.359585
#FD = 27.22 T-atoms/1000 Angstroms^3

_cell_length_a           11.1153
_cell_length_b           11.1153
_cell_length_c           4.7573
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 n m'
_symmetry_Int_Tables_number 102

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09299 0.39099 0.00000
O O_11_1 0.10544 0.46643 0.30231
O O_12_1 0.09260 0.25183 0.04885
O O_12_2 0.22296 0.41798 0.85824
Si Si2 0.00237 0.17299 0.22467
O O_22_1 0.41456 0.41456 0.53734
O O_22_2 0.08737 0.08737 0.43088

_iza_sc_Energy_eV_TO2 = 0.359585

_iza_sc_FrameworkDensity = 27.221996

_iza_sc_avgTD10 = 1151.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 46 73 106 147 194 244 302 367 436 515 600 686 
1 4 11 25 44 70 108 151 193 240 300 370 439 511 598 692

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{3}.6_{3}
4.6_{5}.6.6.8_{3}.8_{3}

#MMJT_TO_anneal_parms 20 11.115315485 4.757255011 0.092987241 0.390986928 0.002365481 0.172987595 0.224667533 0.105436293 0.466432217 0.302313433 0.092598012 0.251831945 0.048850264 0.222956047 0.417979658 0.858243353 0.414557166 0.537335644 0.087365092 0.430876469 0.359584805
# Graph Descriptor
# 102
# 2
# 0 0 
# 5
# 0 12 0
# 0 0 1
# 0 13 1
# 1 28 1
# 1 34 1

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102_2_667 Dupes Run TOTOPOL

CIF file