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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_4_5757_bgbmin.cif
# energy = 0.004825
#FD = 17.77 T-atoms/1000 Angstroms^3

_cell_length_a           26.3758
_cell_length_b           26.3758
_cell_length_c           7.8471
_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 0.24630 0.06605 0.19863
O O_11_1 0.26460 0.07166 0.00000
O O_11_2 0.22460 0.11230 0.24198
O O_11_3 0.19394 0.00000 0.23761
O O_12_1 0.30280 0.08045 0.31434
Si Si2 0.35560 0.06575 0.30926
O O_22_1 0.38102 0.07028 0.50000
O O_22_2 0.33105 0.00000 0.23671
O O_23_1 0.40742 0.11206 0.18681
Si Si3 0.46675 0.17527 0.18844
O O_33_1 0.49636 0.18825 0.00000
O O_33_2 0.45062 0.22531 0.23641
O O_34_1 0.51166 0.17499 0.33020
Si Si4 0.54532 0.21147 0.50000
O O_44_1 0.61176 0.22352 0.50000
O O_44_2 0.54689 0.27344 0.50000

_iza_sc_Energy_eV_TO2 = 0.004825

_iza_sc_FrameworkDensity = 17.767456

_iza_sc_avgTD10 = 797.571

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 62 90 125 164 207 257 310 361 413 470 
1 4 10 19 30 47 73 103 134 167 205 251 304 361 415 468 
1 4 10 20 34 54 79 106 138 174 211 254 303 353 405 464 
1 4 10 21 38 59 83 109 137 168 207 251 295 343 401 472

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.5.4.6_{2}.8_{2}.8_{2}
4.5.4.6.6.8
4.8.4.8.5.6

#MMJT_TO_anneal_parms 38 26.375831172 7.847134631 0.246304592 0.066045509 0.198627295 0.355602030 0.065754883 0.309261606 0.466747803 0.175271763 0.188438178 0.545318591 0.211473601 0.264597056 0.071663944 0.112300739 0.241982887 0.193935033 0.237611320 0.302803476 0.080452511 0.314337347 0.381022745 0.070279361 0.331052277 0.236711873 0.407420712 0.112057719 0.186806450 0.496361880 0.188248606 0.225308921 0.236413020 0.511656391 0.174986872 0.330202064 0.223520357 0.273444364 0.004824662
# Graph Descriptor
# 191
# 4
# 0 0 0 15 
# 12
# 0 33 0
# 0 47 0
# 0 49 0
# 0 0 1
# 1 34 1
# 1 49 1
# 1 0 2
# 2 33 2
# 2 47 2
# 2 0 3
# 3 22 3
# 3 24 3

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191_4_5757 Dupes Run TOTOPOL

CIF file