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<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_030920.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
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    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
    <creator NAME="PWSCF" VERSION="6.7MaX">XML file generated by PWSCF</creator>
    <created DATE="30Sep2023" TIME=" 9:47:59">This run was terminated on:   9:47:59  30 Sep 2023</created>
    <job></job>
  </general_info>
  <parallel_info>
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    <nthreads>1</nthreads>
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    <ndiag>8</ndiag>
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    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>pwscf</prefix>
      <pseudo_dir>/usr/share/espresso/pseudo</pseudo_dir>
      <outdir>/var/www/html/data/material_modeling/MnSi.cif-QuantumEspresso-farhie-20230930-093840/</outdir>
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      <disk_io>low</disk_io>
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      <verbosity>high</verbosity>
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        <mass>5.493804400000000e1</mass>
        <pseudo_file>mn_pbe_v1.5.uspp.F.UPF</pseudo_file>
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      <species name="Si">
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        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
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        <atom name="Si" index="7">5.543816761863070e0 7.167176136946714e0 1.306819128926475e0</atom>
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      <upscale>1.000000000000000e2</upscale>
      <remove_rigid_rot>false</remove_rigid_rot>
      <refold_pos>false</refold_pos>
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    <cell_control>
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      <pressure>0.000000000000000e0</pressure>
      <wmass>3.320921760000000e2</wmass>
      <cell_factor>0.000000000000000e0</cell_factor>
      <fix_volume>false</fix_volume>
      <fix_area>false</fix_area>
      <isotropic>false</isotropic>
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    <symmetry_flags>
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      <nosym_evc>false</nosym_evc>
      <noinv>false</noinv>
      <no_t_rev>false</no_t_rev>
      <force_symmorphic>false</force_symmorphic>
      <use_all_frac>false</use_all_frac>
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    <convergence_info>
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        <convergence_achieved>true</convergence_achieved>
        <n_scf_steps>9</n_scf_steps>
        <scf_error>1.346922399512398e-6</scf_error>
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    <algorithmic_info>
      <real_space_q>false</real_space_q>
      <real_space_beta>false</real_space_beta>
      <uspp>true</uspp>
      <paw>false</paw>
    </algorithmic_info>
    <atomic_species ntyp="2" pseudo_dir="/usr/share/espresso/pseudo/">
      <species name="Mn">
        <mass>5.493804400000000e1</mass>
        <pseudo_file>mn_pbe_v1.5.uspp.F.UPF</pseudo_file>
      </species>
      <species name="Si">
        <mass>2.808500000000000e1</mass>
        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
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        <atom name="Mn" index="1">1.156358089109334e0 7.317637176763855e0 3.080639543827261e0</atom>
        <atom name="Mn" index="2">3.080639543827261e0 1.156358089109334e0 7.317637176763855e0</atom>
        <atom name="Mn" index="3">5.393355722045929e0 5.393355722045929e0 5.393355722045929e0</atom>
        <atom name="Mn" index="4">7.317637176763855e0 3.080639543827261e0 1.156358089109334e0</atom>
        <atom name="Si" index="5">1.306819128926475e0 5.543816761863070e0 7.167176136946714e0</atom>
        <atom name="Si" index="6">2.930178504010120e0 2.930178504010120e0 2.930178504010120e0</atom>
        <atom name="Si" index="7">5.543816761863070e0 7.167176136946714e0 1.306819128926475e0</atom>
        <atom name="Si" index="8">7.167176136946714e0 1.306819128926475e0 5.543816761863070e0</atom>
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      <cell>
        <a1>8.473995265873191e0 0.000000000000000e0 0.000000000000000e0</a1>
        <a2>0.000000000000000e0 8.473995265873191e0 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 8.473995265873191e0</a3>
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      <nsym>12</nsym>
      <nrot>48</nrot>
      <space_group>0</space_group>
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        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
        <equivalent_atoms nat="8" size="8">
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      <symmetry>
        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
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        <fractional_translation>-4.999999999999999e-1 1.110223024625157e-16 4.999999999999999e-1</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          2 1 4 3 6 5 8 7
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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        <fractional_translation>1.110223024625157e-16 -4.999999999999999e-1 -4.999999999999999e-1</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          4 3 2 1 8 7 6 5
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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        <fractional_translation>4.999999999999999e-1 -4.999999999999998e-1 2.220446049250313e-16</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          3 4 1 2 7 8 5 6
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          4 1 3 2 7 6 8 5
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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        <fractional_translation>1.110223024625157e-16 -4.999999999999999e-1 -4.999999999999999e-1</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          1 4 2 3 6 7 5 8
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [1,1,-1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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        <fractional_translation>4.999999999999999e-1 -4.999999999999998e-1 2.220446049250313e-16</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          2 3 1 4 5 8 6 7
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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        <fractional_translation>-4.999999999999999e-1 1.110223024625157e-16 4.999999999999999e-1</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          3 2 4 1 8 5 7 6
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          2 4 3 1 8 6 5 7
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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        <fractional_translation>4.999999999999999e-1 -4.999999999999998e-1 2.220446049250313e-16</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          4 2 1 3 6 8 7 5
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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        <fractional_translation>-4.999999999999999e-1 1.110223024625157e-16 4.999999999999999e-1</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          1 3 4 2 7 5 6 8
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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        <fractional_translation>1.110223024625157e-16 -4.999999999999999e-1 -4.999999999999999e-1</fractional_translation>
        <equivalent_atoms nat="8" size="8">
          3 1 2 4 5 7 8 6
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [0,1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [0,1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [-1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,0,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [1,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [-1,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,-1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inversion" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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      </symmetry>
    </symmetries>
    <basis_set>
      <gamma_only>false</gamma_only>
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  <timing_info>
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  </timing_info>
  <closed DATE="30 Sep 2023" TIME=" 9:47:59"></closed>
</qes:espresso>
