104 lines
4.5 KiBLFS
Plaintext
104 lines
4.5 KiBLFS
Plaintext
# generated using pymatgen
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data_SiO2
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 4.90777286
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_cell_length_b 8.25651647
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_cell_length_c 26.43165357
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 90.00000000
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_cell_angle_gamma 90.00000000
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural SiO2
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_chemical_formula_sum 'Si24 O48'
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_cell_volume 1071.03987438
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_cell_formula_units_Z 24
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_type_symbol
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_atom_type_oxidation_number
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Si4+ 4.0
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O2- -2.0
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Si4+ Si0 1 0.65936252 0.66851713 0.13773932 1
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Si4+ Si1 1 0.15936252 0.83148287 0.86226068 1
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Si4+ Si2 1 0.34063748 0.16851713 0.36226068 1
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Si4+ Si3 1 0.84063748 0.33148287 0.63773932 1
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Si4+ Si4 1 0.50121451 0.29395057 0.13926336 1
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Si4+ Si5 1 0.00121451 0.20604943 0.86073664 1
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Si4+ Si6 1 0.49878549 0.79395057 0.36073664 1
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Si4+ Si7 1 0.99878549 0.70604943 0.63926336 1
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Si4+ Si8 1 0.66056269 0.81097838 0.02797257 1
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Si4+ Si9 1 0.16056269 0.68902162 0.97202743 1
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Si4+ Si10 1 0.33943731 0.31097838 0.47202743 1
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Si4+ Si11 1 0.83943731 0.18902162 0.52797257 1
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Si4+ Si12 1 0.49741287 0.18463470 0.02780063 1
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Si4+ Si13 1 0.99741287 0.31536530 0.97219937 1
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Si4+ Si14 1 0.50258713 0.68463470 0.47219937 1
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Si4+ Si15 1 0.00258713 0.81536530 0.52780063 1
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Si4+ Si16 1 0.15938143 0.78971692 0.19423396 1
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Si4+ Si17 1 0.65938143 0.71028308 0.80576604 1
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Si4+ Si18 1 0.84061857 0.28971692 0.30576604 1
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Si4+ Si19 1 0.34061857 0.21028308 0.69423396 1
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Si4+ Si20 1 0.00251017 0.16434037 0.19542869 1
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Si4+ Si21 1 0.50251017 0.33565963 0.80457131 1
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Si4+ Si22 1 0.99748983 0.66434037 0.30457131 1
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Si4+ Si23 1 0.49748983 0.83565963 0.69542869 1
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O2- O24 1 0.11416138 0.98196974 0.19532718 1
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O2- O25 1 0.61416138 0.51803026 0.80467282 1
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O2- O26 1 0.88583862 0.48196974 0.30467282 1
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O2- O27 1 0.38583862 0.01803026 0.69532718 1
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O2- O28 1 0.61287167 0.47630288 0.13796576 1
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O2- O29 1 0.11287167 0.02369712 0.86203424 1
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O2- O30 1 0.38712833 0.97630288 0.36203424 1
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O2- O31 1 0.88712833 0.52369712 0.63796576 1
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O2- O32 1 0.61191111 0.00298118 0.02771285 1
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O2- O33 1 0.11191111 0.49701882 0.97228715 1
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O2- O34 1 0.38808889 0.50298118 0.47228715 1
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O2- O35 1 0.88808889 0.99701882 0.52771285 1
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O2- O36 1 0.58538149 0.73964396 0.08283117 1
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O2- O37 1 0.08538149 0.76035604 0.91716883 1
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O2- O38 1 0.41461851 0.23964396 0.41716883 1
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O2- O39 1 0.91461851 0.26035604 0.58283117 1
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O2- O40 1 0.40247980 0.23771428 0.08379564 1
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O2- O41 1 0.90247980 0.26228572 0.91620436 1
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O2- O42 1 0.59752020 0.73771428 0.41620436 1
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O2- O43 1 0.09752020 0.76228572 0.58379564 1
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O2- O44 1 0.90968850 0.21469476 0.25136194 1
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O2- O45 1 0.40968850 0.28530524 0.74863806 1
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O2- O46 1 0.09031150 0.71469476 0.24863806 1
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O2- O47 1 0.59031150 0.78530524 0.75136194 1
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O2- O48 1 0.47361955 0.75336738 0.18062830 1
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O2- O49 1 0.97361955 0.74663262 0.81937170 1
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O2- O50 1 0.52638045 0.25336738 0.31937170 1
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O2- O51 1 0.02638045 0.24663262 0.68062830 1
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O2- O52 1 0.24361658 0.28430658 0.17713362 1
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O2- O53 1 0.74361658 0.21569342 0.82286638 1
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O2- O54 1 0.75638342 0.78430658 0.32286638 1
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O2- O55 1 0.25638342 0.71569342 0.67713362 1
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O2- O56 1 0.97355715 0.70628316 0.15107335 1
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O2- O57 1 0.47355715 0.79371684 0.84892665 1
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O2- O58 1 0.02644285 0.20628316 0.34892665 1
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O2- O59 1 0.52644285 0.29371684 0.65107335 1
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O2- O60 1 0.74412994 0.17560768 0.15770490 1
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O2- O61 1 0.24412994 0.32439232 0.84229510 1
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O2- O62 1 0.25587006 0.67560768 0.34229510 1
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O2- O63 1 0.75587006 0.82439232 0.65770490 1
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O2- O64 1 0.47555632 0.72489413 0.98520055 1
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O2- O65 1 0.97555632 0.77510587 0.01479945 1
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O2- O66 1 0.52444368 0.22489413 0.51479945 1
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O2- O67 1 0.02444368 0.27510587 0.48520055 1
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O2- O68 1 0.23655390 0.19443029 0.99074954 1
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O2- O69 1 0.73655390 0.30556971 0.00925046 1
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O2- O70 1 0.76344610 0.69443029 0.50925046 1
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O2- O71 1 0.26344610 0.80556971 0.49074954 1
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