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CIF file

# This CIF file was created by the TO_anneal program

data_191_4_3263p_bgbmin.cif
# energy = 0.011162
#FD = 15.28 T-atoms/1000 Angstroms^3

_cell_length_a           22.4682
_cell_length_b           22.4682
_cell_length_c           14.3666
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41068 0.13714 0.10911
O O_11_1 0.40516 0.11765 0.00000
O O_11_2 0.43692 0.21846 0.12098
O O_12_1 0.46429 0.11870 0.15871
O O_13_1 0.33592 0.09186 0.15664
Si Si2 0.46768 0.07864 0.25072
O O_22_1 0.53912 0.07824 0.25116
O O_22_2 0.40383 0.00000 0.25085
O O_24_1 0.46401 0.11892 0.34230
Si Si3 0.28984 0.07826 0.24915
O O_33_1 0.25882 0.12941 0.24938
O O_33_2 0.22668 0.00000 0.24856
O O_34_1 0.33537 0.09118 0.34203
Si Si4 0.40952 0.13645 0.39115
O O_44_1 0.40288 0.11601 0.50000
O O_44_2 0.43550 0.21775 0.38035

_iza_sc_Energy_eV_TO2 = 0.011162

_iza_sc_FrameworkDensity = 15.284538

_iza_sc_avgTD10 = 692.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 48 66 84 110 144 181 218 252 290 342 401 
1 4 10 20 30 42 65 93 118 142 168 208 263 311 346 383 
1 4 9 17 28 43 65 90 114 142 176 213 252 294 342 396 
1 4 9 17 30 48 66 84 110 144 181 218 252 290 342 401

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.6_{2}.8_{2}
4.4.6_{2}.8.6_{2}.8
4.6_{2}.4.6_{2}.4.12
4.4.4.8_{3}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 42 22.468161618 14.366573775 0.410679468 0.137144714 0.109108053 0.467679579 0.078643260 0.250723814 0.289836314 0.078260987 0.249152369 0.409519552 0.136450475 0.391153166 0.405161970 0.117649754 0.218457875 0.120979795 0.464286826 0.118698762 0.158711411 0.335920380 0.091858494 0.156644088 0.078242471 0.251156556 0.403833616 0.250847700 0.464008962 0.118923585 0.342298384 0.129410969 0.249379762 0.226676163 0.248560472 0.335371367 0.091176311 0.342033044 0.402878795 0.116007961 0.217751540 0.380351392 0.011162141
# Graph Descriptor
# 191
# 4
# 0 0 0 0 
# 12
# 0 33 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 46 1
# 1 49 1
# 1 0 3
# 2 47 2
# 2 49 2
# 2 0 3
# 3 34 3
# 3 47 3

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191_4_3263p Dupes Run TOTOPOL

CIF file