diff --git "a/datasets/Si2/si2_bands.xml" "b/datasets/Si2/si2_bands.xml"
new file mode 100644--- /dev/null
+++ "b/datasets/Si2/si2_bands.xml"
@@ -0,0 +1,9986 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_210716.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">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="21.07.16">QEXSD_21.07.16</xml_format>
+    <creator NAME="PWSCF" VERSION="6.8">XML file generated by PWSCF</creator>
+    <created DATE="15Jun2023" TIME="14: 8:18">This run was terminated on:  14: 8:18  15 Jun 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>4</npool>
+    <ndiag>2</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>bands</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>Si2</prefix>
+      <pseudo_dir>../../../pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>true</stress>
+      <forces>true</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>41040</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>1.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-5</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbesol-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.256481400407e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565553602890996e0 2.565553602890996e0 2.565553602890996e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.131107205781992e0 5.131107205781992e0</a1>
+        <a2>5.131107205781992e0 0.000000000000000e0 5.131107205781992e0</a2>
+        <a3>5.131107205781992e0 5.131107205781992e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBESOL</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <nbnd>16</nbnd>
+      <smearing degauss="5.000000000000e-3">mv</smearing>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>smearing</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>4.000000000000000e-1</mixing_beta>
+      <conv_thr>2.000000000000000e-10</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>80</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>true</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_rmm_conv>false</diago_rmm_conv>
+      <diago_gs_nblock>16</diago_gs_nblock>
+    </electron_control>
+    <k_points_IBZ>
+      <nk>511</nk>
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+      <symmetry>
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+  </output>
+  <status>987654321</status>
+  <timing_info>
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+      <wall>1.370474696159363e1</wall>
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+      <wall>8.152961730957031e-3</wall>
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+      <wall>4.489421844482422e-4</wall>
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+      <wall>2.188181877136230e-2</wall>
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+      <cpu>1.224399999999903e-2</cpu>
+      <wall>1.255440711975098e-2</wall>
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+      <wall>8.844137191772461e-3</wall>
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+      <wall>8.621215820312500e-3</wall>
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+    <partial label="rotwfck" calls="128">
+      <cpu>2.629470000000005e-1</cpu>
+      <wall>2.811934947967529e-1</wall>
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+    <partial label="rotwfck:hpsi" calls="128">
+      <cpu>2.375710000000009e-1</cpu>
+      <wall>2.535285949707031e-1</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="6512">
+      <cpu>7.303702999999965e0</cpu>
+      <wall>7.909265995025635e0</wall>
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+    <partial label="h_psi" calls="6512">
+      <cpu>7.291824999999950e0</cpu>
+      <wall>7.896651029586792e0</wall>
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+    <partial label="h_psi:pot" calls="6512">
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+      <wall>7.859763622283936e0</wall>
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+    <partial label="vloc_psi" calls="6512">
+      <cpu>6.651922000000061e0</cpu>
+      <wall>7.201658248901367e0</wall>
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+    <partial label="fftw" calls="120164">
+      <cpu>5.483824000002476e0</cpu>
+      <wall>5.937571763992310e0</wall>
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+    <partial label="h_psi:calbec" calls="6512">
+      <cpu>3.672119999999826e-1</cpu>
+      <wall>4.002737998962402e-1</wall>
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+    <partial label="calbec" calls="6512">
+      <cpu>3.544380000000142e-1</cpu>
+      <wall>3.870589733123779e-1</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="6512">
+      <cpu>2.141310000000090e-1</cpu>
+      <wall>2.320702075958252e-1</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="128">
+      <cpu>1.207300000000622e-2</cpu>
+      <wall>1.322555541992188e-2</wall>
+    </partial>
+    <partial label="s_psi_bgrp" calls="6512">
+      <cpu>2.290049999999741e-1</cpu>
+      <wall>2.487919330596924e-1</wall>
+    </partial>
+    <partial label="s_psi" calls="6512">
+      <cpu>1.980110000000064e-1</cpu>
+      <wall>2.151381969451904e-1</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="128">
+      <cpu>8.925999999998879e-3</cpu>
+      <wall>9.702682495117188e-3</wall>
+    </partial>
+    <partial label="cdiaghg" calls="6137">
+      <cpu>1.451459000000028e0</cpu>
+      <wall>1.558101654052734e0</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="128">
+      <cpu>3.794000000002740e-3</cpu>
+      <wall>4.118442535400391e-3</wall>
+    </partial>
+    <partial label="cegterg" calls="375">
+      <cpu>9.944029000000000e0</cpu>
+      <wall>1.075113272666931e1</wall>
+    </partial>
+    <partial label="cegterg:init" calls="375">
+      <cpu>1.943500000000320e-2</cpu>
+      <wall>2.082061767578125e-2</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="6009">
+      <cpu>2.126850000000928e-1</cpu>
+      <wall>2.280066013336182e-1</wall>
+    </partial>
+    <partial label="g_psi" calls="6009">
+      <cpu>1.253710000000225e-1</cpu>
+      <wall>1.347508430480957e-1</wall>
+    </partial>
+    <partial label="cegterg:over" calls="6009">
+      <cpu>3.397589999999635e-1</cpu>
+      <wall>3.683423995971680e-1</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="6009">
+      <cpu>1.455648000000021e0</cpu>
+      <wall>1.561165809631348e0</wall>
+    </partial>
+    <partial label="cegterg:last" calls="3687">
+      <cpu>4.099330000000059e-1</cpu>
+      <wall>4.421048164367676e-1</wall>
+    </partial>
+    <partial label="davcio" calls="128">
+      <cpu>8.939999999999060e-3</cpu>
+      <wall>9.776830673217773e-3</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.000000001027956e-6</cpu>
+      <wall>1.192092895507813e-6</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="15 Jun 2023" TIME="14: 8:18"></closed>
+</qes:espresso>