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CIF file

# This CIF file was created by TO_anneal version 1.009

data_194_3_3004_bgbmin.cif
# energy = 0.020234
#FD = 18.39 T-atoms/1000 Angstroms^3

_cell_length_a           17.1309
_cell_length_b           17.1309
_cell_length_c           10.2689
_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 0.33344 0.48809 0.01616
O O_11_1 0.42892 0.57108 0.06533
O O_11_2 0.26111 0.52223 0.00014
O O_12_1 0.29703 0.40902 0.12112
O O_13_1 0.45040 0.34777 0.12143
Si Si2 0.25852 0.34757 0.25000
O O_22_1 0.14876 0.29753 0.25000
O O_23_1 0.29381 0.27553 0.25000
Si Si3 0.39645 0.29193 0.25000
O O_33_1 0.39136 0.19568 0.25000

_iza_sc_Energy_eV_TO2 = 0.020234

_iza_sc_FrameworkDensity = 18.391795

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.12
4.6.4.6.6.12

#MMJT_TO_anneal_parms 23 17.130943809 10.268899384 0.333436875 0.488085906 0.016157646 0.258518750 0.347574334 0.396453232 0.291926664 0.571084148 0.065328565 0.522227475 0.000136701 0.297033680 0.409022477 0.121123268 0.450401337 0.347768581 0.121427931 0.297526963 0.293814300 0.275528942 0.195680360 0.020234235
# Graph Descriptor
# 194
# 3
# 0 10 10 
# 7
# 0 34 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 16 1
# 1 0 2
# 2 18 2

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194_3_3004 Dupes Run TOTOPOL

CIF file