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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_80277_bgbmin.cif
# energy = 0.060018
#FD = 17.80 T-atoms/1000 Angstroms^3

_cell_length_a           9.7621
_cell_length_b           10.3799
_cell_length_c           9.9838
_cell_angle_alpha        90.0000
_cell_angle_beta         117.2999
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11334 0.00881 0.17628
O O_11_1 0.00000 0.00000 0.25000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.20281 0.14535 0.23115
O O_12_2 0.26578 0.39053 0.27783
Si Si2 0.18162 0.27255 0.31774
O O_22_1 0.00000 0.30599 0.25000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.060018

_iza_sc_FrameworkDensity = 17.797959

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 18 9.762075952 10.379933533 9.983847740 2.047269696 0.113342795 0.008807849 0.176282681 0.181620002 0.272554048 0.317741965 0.000000000 0.202814267 0.145354354 0.231154384 0.265782338 0.390527864 0.277831048 0.305994881 0.060018293
# Graph Descriptor
# 15
# 2
# 0 0 
# 6
# 0 5 0
# 0 9 0
# 0 0 1
# 0 8 1
# 1 5 1
# 1 18 1

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15_2_80277 Dupes Run TOTOPOL

CIF file