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LiFeS-1Li-supercell-S1-xas.cell
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LiFeS-1Li-supercell-S1-xas.cell
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#######################################################
#CASTEP cell file: LiFeS-1Li-supercell-out.cell
#Created using the Atomic Simulation Environment (ASE)#
#######################################################
%BLOCK LATTICE_CART
7.831001 -0.000000 -0.000000
-3.915500 6.781845 0.000000
-0.000000 0.000000 12.716981
%ENDBLOCK LATTICE_CART
%BLOCK POSITIONS_ABS
Li 0.078066 -0.045076 0.159883
Li 3.837434 -0.045076 0.159883
Li -1.957750 3.481061 0.159883
Li 1.957750 3.390918 0.023179
Li 0.013343 2.268314 2.246297
Li 3.902157 2.268314 2.246297
Li -1.957750 5.651533 2.299684
Li 1.957750 5.636126 2.246297
Li -0.064384 0.037168 6.410295
Li 3.979885 0.037168 6.410295
Li -1.957750 3.316573 6.410295
Li 0.071074 2.301645 8.587613
Li 3.844427 2.301645 8.587613
Li -1.957750 5.651533 8.598274
Li 1.957750 5.569464 8.587613
S 1.957750 1.128667 1.637511
S 5.873250 1.130303 1.584288
S -0.001417 4.522044 1.637511
S 3.916917 4.522044 1.637511
S -0.074953 2.217336 4.671234
S:1K 3.990453 2.217336 4.671234
S -1.957750 5.651533 4.555511
S 1.957750 5.738082 4.671234
S 1.957750 1.044396 8.161925
S 5.873250 1.130303 8.088105
S -0.074398 4.564179 8.161925
S 3.989898 4.564179 8.161925
S 0.073368 2.302970 10.992355
S 3.842132 2.302970 10.992355
S -1.957750 5.651533 11.064299
S 1.957750 5.566815 10.992355
Fe 1.957750 1.142788 4.003692
Fe 5.873250 1.130303 3.934502
Fe 0.010813 4.514983 4.003692
Fe 3.904688 4.514983 4.003692
Fe 1.957750 1.113969 10.456851
Fe 5.873250 1.130303 10.416360
Fe -0.014146 4.529393 10.456851
Fe 3.929646 4.529393 10.456851
%ENDBLOCK POSITIONS_ABS
kpoint_mp_spacing: 0.03
%block species_pot
S:1K 2|1.3|20|22|24|20U:21U:30:31(qc=7){1s1}
%endblock species_pot
symmetry_generate
symmetry_tol: 0.01
snap_to_symmetry