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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=" 1Oct2023" TIME=" 9:41:40">This run was terminated on:   9:41:40   1 Oct 2023</created>
    <job></job>
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      <title></title>
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      <prefix>pwscf</prefix>
      <pseudo_dir>/usr/share/espresso/pseudo</pseudo_dir>
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      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
      <verbosity>high</verbosity>
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    <ion_control>
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      <upscale>1.000000000000000e2</upscale>
      <remove_rigid_rot>false</remove_rigid_rot>
      <refold_pos>false</refold_pos>
    </ion_control>
    <cell_control>
      <cell_dynamics>none</cell_dynamics>
      <pressure>0.000000000000000e0</pressure>
      <wmass>3.201400000000000e2</wmass>
      <cell_factor>0.000000000000000e0</cell_factor>
      <fix_volume>false</fix_volume>
      <fix_area>false</fix_area>
      <isotropic>false</isotropic>
    </cell_control>
    <symmetry_flags>
      <nosym>false</nosym>
      <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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  </input>
  <output>
    <convergence_info>
      <scf_conv>
        <convergence_achieved>true</convergence_achieved>
        <n_scf_steps>8</n_scf_steps>
        <scf_error>3.456088362035503e-6</scf_error>
      </scf_conv>
    </convergence_info>
    <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="Mo">
        <mass>9.595000000000001e1</mass>
        <pseudo_file>Mo_ONCV_PBE-1.0.oncvpsp.upf</pseudo_file>
      </species>
      <species name="S">
        <mass>3.206000000000000e1</mass>
        <pseudo_file>s_pbe_v1.4.uspp.F.UPF</pseudo_file>
      </species>
    </atomic_species>
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        <atom name="Mo" index="2">3.016227717509502e0 1.741419849746548e0 6.320327918681048e0</atom>
        <atom name="S" index="3">-3.023561799401233e-8 3.482839751838511e0 3.364487520280527e0</atom>
        <atom name="S" index="4">3.016227717509502e0 1.741419849746548e0 2.191682415444367e1</atom>
        <atom name="S" index="5">3.016227657038266e0 1.741419849746548e0 1.600514335764262e1</atom>
        <atom name="S" index="6">3.023561799401233e-8 3.482839751838511e0 9.276168317081570e0</atom>
      </atomic_positions>
      <cell>
        <a1>6.032455374547768e0 0.000000000000000e0 0.000000000000000e0</a1>
        <a2>-3.016227687273884e0 5.224259601554333e0 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 2.528131167472420e1</a3>
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    </atomic_structure>
    <symmetries>
      <nsym>24</nsym>
      <nrot>24</nrot>
      <space_group>0</space_group>
      <symmetry>
        <info name="identity" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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  <closed DATE=" 1 Oct 2023" TIME=" 9:41:41"></closed>
</qes:espresso>
