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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_193661_bgbmin.cif
# energy = 0.183284
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.1127
_cell_length_b           4.0384
_cell_length_c           12.2209
_cell_angle_alpha        90.0000
_cell_angle_beta         127.2763
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14196 0.74988 0.19357
O O_11_1 0.00000 0.54083 0.25000
O O_12_1 0.26273 0.50542 0.13106
O O_12_2 0.62769 1.01190 0.18679
O O_12_3 -0.12345 0.93732 0.06001
Si Si2 0.38668 0.26843 0.06781
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.183284

_iza_sc_FrameworkDensity = 33.325896

_iza_sc_avgTD10 = 1552.000

loop_
_iza_sc_CoordinationSequence
1 4 11 28 61 99 142 199 260 332 412 498 596 702 817 936 
1 4 11 29 59 99 147 198 262 334 411 502 597 702 817 938

loop_
_iza_sc_VertexSymbols
4.6.6.8_{3}.8_{2}.8_{3}
4.8_{4}.6.8_{5}.8_{2}.8_{5}

#MMJT_TO_anneal_parms 20 6.112660265 4.038436363 12.220866750 2.221390081 0.141960909 0.749882346 0.193573979 0.386678704 0.268430929 0.067809881 0.540832803 0.262732178 0.505422267 0.131061258 0.627689157 1.011902723 0.186786429 -0.123446181 0.937322909 0.060013062 0.183284217
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 7 1
# 0 11 1
# 1 17 1

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13_2_193661 Dupes Run TOTOPOL

CIF file