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CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_53534_bgbmin.cif
# energy = 0.000957
#FD = 13.36 T-atoms/1000 Angstroms^3

_cell_length_a           17.2302
_cell_length_b           17.2302
_cell_length_c           27.9508
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27500 0.37235 0.01804
O O_11_1 0.29403 0.29403 0.00000
O O_11_2 0.16894 0.33788 0.01321
O O_12_1 0.30511 0.39615 0.07349
O O_13_1 0.46109 0.33146 0.01460
Si Si2 0.39364 0.43156 0.10668
O O_22_1 0.47053 0.52947 0.08833
O O_23_1 0.43069 0.36195 0.10350
O O_24_1 0.36834 0.43853 0.16169
Si Si3 0.48915 0.33348 0.07014
O O_33_1 0.59483 0.40517 0.07682
O O_33_2 0.46965 0.23482 0.08585
Si Si4 0.33275 0.49075 0.19529
O O_44_1 0.32493 0.45643 0.25000
O O_44_2 0.40236 0.59764 0.19275
O O_44_3 0.23504 0.47008 0.17681

_iza_sc_Energy_eV_TO2 = 0.000957

_iza_sc_FrameworkDensity = 13.358693

_iza_sc_avgTD10 = 584.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 53 73 96 121 148 179 214 252 294 338 
1 4 9 16 25 37 53 73 96 121 148 178 212 250 291 335 
1 4 9 16 25 37 53 73 97 124 152 180 210 245 287 336 
1 4 9 16 25 37 53 73 96 120 145 174 210 251 292 331

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.4.4.6.6.12
4.4.4.6.6.12
4.4.4.6.6.12

#MMJT_TO_anneal_parms 41 17.230240653 27.950780452 0.275002250 0.372349621 0.018038435 0.393635944 0.431558055 0.106681536 0.489148738 0.333481155 0.070142484 0.332747771 0.490745510 0.195291446 0.294032118 0.337883084 0.013213813 0.305111348 0.396150478 0.073493095 0.461091922 0.331463638 0.014597147 0.529466164 0.088330669 0.430691008 0.361948383 0.103496985 0.368336734 0.438530493 0.161694018 0.405167058 0.076817522 0.234822954 0.085850771 0.324930626 0.456432521 0.597642840 0.192747332 0.470082050 0.176810585 0.000957309
# Graph Descriptor
# 194
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 37 2
# 3 26 3
# 3 34 3
# 3 35 3

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194_4_53534 Dupes Run TOTOPOL

CIF file