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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_4_1718_bgbmin.cif
# energy = 0.011301
#FD = 19.94 T-atoms/1000 Angstroms^3

_cell_length_a           15.2191
_cell_length_b           15.2191
_cell_length_c           13.8563
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15909 0.40179 0.11236
O O_11_1 0.17772 0.37924 0.00000
O O_11_2 0.11741 0.50000 0.12188
O O_12_1 0.25056 0.39797 0.17195
O O_13_1 0.09331 0.32879 0.15748
Si Si2 0.26633 0.40710 0.28731
O O_22_1 0.31536 0.50000 0.30816
O O_22_2 0.32645 0.32645 0.32600
O O_24_1 0.17173 0.40730 0.34239
Si Si3 0.09304 0.23424 0.21287
O O_33_1 0.00000 0.18573 0.19138
O O_33_2 0.17369 0.17369 0.17484
O O_34_1 0.10193 0.25021 0.32872
Si Si4 0.09771 0.34231 0.38716
O O_44_1 0.11935 0.32456 0.50000
O O_44_2 0.00000 0.38508 0.37640

_iza_sc_Energy_eV_TO2 = 0.011301

_iza_sc_FrameworkDensity = 19.941366

_iza_sc_avgTD10 = 830.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469 
1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487 
1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487 
1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.8.8_{2}
4.6_{2}.4.8.6_{2}.8_{2}
4.6_{2}.4.8.6_{2}.8_{2}
4.4.4.8_{3}.8.8_{2}

#MMJT_TO_anneal_parms 42 15.219112973 13.856271623 0.159088475 0.401787867 0.112364805 0.266329599 0.407096198 0.287313381 0.093043141 0.234235189 0.212874862 0.097707920 0.342312993 0.387157030 0.177715679 0.379239794 0.117409848 0.121875522 0.250564349 0.397965746 0.171945131 0.093311934 0.328785590 0.157481786 0.315359070 0.308162088 0.326446971 0.325997406 0.171733129 0.407299386 0.342388355 0.185730506 0.191379581 0.173686232 0.174837278 0.101930281 0.250211805 0.328722517 0.119354318 0.324563363 0.385082507 0.376404004 0.011300959
# Graph Descriptor
# 123
# 4
# 0 0 0 0 
# 12
# 0 28 0
# 0 39 0
# 0 0 1
# 0 0 2
# 1 39 1
# 1 44 1
# 1 0 3
# 2 40 2
# 2 44 2
# 2 0 3
# 3 29 3
# 3 40 3

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123_4_1718 Dupes Run TOTOPOL

CIF file