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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_4_2637_bgbmin.cif
# energy = 0.005000
#FD = 13.55 T-atoms/1000 Angstroms^3

_cell_length_a           28.4028
_cell_length_b           28.4028
_cell_length_c           10.1401
_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 0.48063 0.06554 0.14601
O O_11_1 0.47610 0.08636 0.00000
O O_11_2 0.54410 0.08820 0.18186
O O_11_3 0.44862 0.00000 0.14781
O O_12_1 0.45359 0.08688 0.25387
Si Si2 0.40062 0.06183 0.34915
O O_22_1 0.41939 0.06173 0.50000
O O_22_2 0.35740 0.00000 0.30434
O O_23_1 0.37300 0.09954 0.33860
Si Si3 0.32000 0.10641 0.35029
O O_33_1 0.29692 0.09325 0.50000
O O_33_2 0.33647 0.16823 0.31256
O O_34_1 0.27361 0.06460 0.24980
Si Si4 0.22751 0.06056 0.14903
O O_44_1 0.25139 0.07219 0.00000
O O_44_2 0.21023 0.10511 0.18929
O O_44_3 0.17480 0.00000 0.15679

_iza_sc_Energy_eV_TO2 = 0.005000

_iza_sc_FrameworkDensity = 13.551187

_iza_sc_avgTD10 = 584.750

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 36 50 69 93 120 147 173 201 234 274 320 
1 4 9 16 24 35 52 72 94 121 151 180 210 245 285 330 
1 4 9 17 28 40 54 74 99 125 153 184 218 258 303 349 
1 4 9 17 28 41 56 73 93 118 150 188 229 273 320 367

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.6.8
4.4.4.6.8_{2}.18
4.4.4.6.8.12

#MMJT_TO_anneal_parms 43 28.402790142 10.140077069 0.480634609 0.065541153 0.146005748 0.400619557 0.061831583 0.349148270 0.319999957 0.106409955 0.350291784 0.227512652 0.060563666 0.149031109 0.476100357 0.086363864 0.088200572 0.181859950 0.448620176 0.147809162 0.453591657 0.086878372 0.253870066 0.419388640 0.061725384 0.357398805 0.304342010 0.373002956 0.099543877 0.338596773 0.296916656 0.093252020 0.168232679 0.312563159 0.273605270 0.064600576 0.249801952 0.251387698 0.072190258 0.105113460 0.189290996 0.174795158 0.156794433 0.004999818
# Graph Descriptor
# 191
# 4
# 0 0 0 0 
# 13
# 0 33 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 34 1
# 1 49 1
# 1 0 2
# 2 34 2
# 2 47 2
# 2 0 3
# 3 33 3
# 3 47 3
# 3 49 3

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191_4_2637 Dupes Run TOTOPOL

CIF file