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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_54010_bgbmin.cif
# energy = 0.445053
#FD = 30.36 T-atoms/1000 Angstroms^3

_cell_length_a           4.7600
_cell_length_b           4.7600
_cell_length_c           14.5382
_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 0.23363 0.25051 0.33235
O O_11_1 0.00000 0.00000 0.33436
O O_11_2 0.00000 0.50000 0.33373
O O_11_3 0.50000 0.24998 0.25000
O O_12_1 0.37228 0.25888 0.43359
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.445053

_iza_sc_FrameworkDensity = 30.358750

_iza_sc_avgTD10 = 1717.400

loop_
_iza_sc_CoordinationSequence
1 4 12 32 66 109 159 223 291 368 460 555 663 778 911 1043 
1 4 12 34 56 104 162 204 288 374 448 556 642 796 888 1070

loop_
_iza_sc_VertexSymbols
6.6.6.7.6.7_{3}
6.6.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 11 4.759960447 14.538159230 0.233634534 0.250508504 0.332353223 0.334357540 0.333725495 0.249983706 0.372276215 0.258879068 0.433590005 0.445052986
# Graph Descriptor
# 112
# 2
# 0 8 
# 4
# 0 1 0
# 0 2 0
# 0 14 0
# 0 0 1

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112_2_54010 Dupes Run TOTOPOL

CIF file