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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_41915_bgbmin.cif
# energy = 0.021575
#FD = 20.41 T-atoms/1000 Angstroms^3

_cell_length_a           8.7461
_cell_length_b           8.7461
_cell_length_c           10.2478
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18213 0.17606 0.01909
O O_11_1 0.00121 0.21308 0.01593
O O_12_1 0.24608 0.21155 0.16364
O O_12_2 0.28345 0.27048 0.41525
Si Si2 0.31726 0.33035 0.26892
O O_22_1 0.50000 0.33889 0.25000
O O_22_2 0.24402 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.021575

_iza_sc_FrameworkDensity = 20.410876

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 8.746092281 10.247790275 0.182125312 0.176059386 0.019089351 0.317259255 0.330352132 0.268920949 0.001206353 0.213080609 0.015929276 0.246076257 0.211546999 0.163639496 0.283452390 0.270479576 0.415249800 0.338891127 0.244018499 0.021574605
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 26 1
# 1 14 1
# 1 16 1

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112_2_41915 Dupes Run TOTOPOL

CIF file