{
  "file": "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/xef2_1.0-60.1eV_orb12_A1G.ipynb",
  "doi": "10.5281/zenodo.3676893",
  "title": "xef2 wavefn run, orb 12 ioinzation (Iodine 3d, A1G/SG), 1-60eV",
  "jobInfo": [
    "",
    "***Reading notebook: /mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/xef2_1.0-60.1eV_orb12_A1G.ipynb",
    " ePS xef2, batch xef2_1.0-60.1eV, orbital orb12_A1G",
    " xef2 wavefn run on AntonJr, orb 12 ioinzation (Iodine 3d, A1G/SG), sph/ grid",
    " E=1.0:2.5:60.1 (24 points)",
    " Tue Feb 12 19:42:57 EST 2019",
    "",
    "Electronic structure input: '/home/paul/ePS_stuff/xef2/electronic_structure/xef2_SPKrATZP_rel_geom_v2.molden'"
  ],
  "E": [
    "1.0",
    "2.5",
    "60.1",
    "24"
  ],
  "pkg": true,
  "jRoot": "1.0-60.1eV.*orb12_A1G",
  "pkgInfo": [
    "",
    "***Pkg dry run",
    "Arch: /mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/pkg/xef2_1.0-60.1eV_orb12_A1G.zip",
    "jRoot: 1.0-60.1eV.*orb12_A1G",
    "rePat: .*1.0-60.1eV.*orb12_A1G.*$(?<!zip)(?<!z[0-9][0-9])(?<!ipynb)(?<!sh)(?<!sh~)"
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_51.0eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_51.0eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_51.0eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_53.5eV_Awave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_53.5eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_53.5eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_53.5eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_53.5eV_Swave.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_56.0eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_56.0eV_Orb.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_58.5eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_58.5eV_OrbGeom.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_6.0eV_Orb.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_8.5eV_Awave.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_8.5eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SPUCPU_8.5eV_OrbGeom.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_1.0eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_11.0eV_Awave.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_11.0eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_11.0eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_11.0eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_13.5eV_Awave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_13.5eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_13.5eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_13.5eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_13.5eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_16.0eV_Awave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_16.0eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_16.0eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_16.0eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_16.0eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_18.5eV_Awave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_18.5eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_18.5eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_18.5eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_18.5eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_21.0eV_Awave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_21.0eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_21.0eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_21.0eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_21.0eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_23.5eV_Awave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_23.5eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_23.5eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_23.5eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_23.5eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_26.0eV_Awave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_26.0eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_26.0eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_26.0eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_26.0eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_28.5eV_Awave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_28.5eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_28.5eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_28.5eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_28.5eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_3.5eV_Awave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_3.5eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_3.5eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_3.5eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_3.5eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_31.0eV_Awave.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_31.0eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_31.0eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_31.0eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_33.5eV_Awave.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_33.5eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_33.5eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_33.5eV_Swave.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_36.0eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_36.0eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_36.0eV_Swave.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_38.5eV_DPot.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_38.5eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_38.5eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_38.5eV_Swave.dat",
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    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_41.0eV_Orb.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_41.0eV_OrbGeom.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_41.0eV_Swave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_43.5eV_Awave.dat",
    "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/xef2/xef2_1.0-60.1eV/orb12_A1G_waveFn/xef2SSUCSU_43.5eV_DPot.dat",
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  "jobText": "  [![Creative Commons Attribution-NonCommercial-ShareAlike 4.0 (CC BY-NC-SA 4.0)](https://i.creativecommons.org/l/by-nc-sa/4.0/88x31.png)](https://creativecommons.org/licenses/by-nc-sa/4.0/)\n\n# ePSproc: xef2 wavefn run on AntonJr\n\n- *electronic structure input*: xef2_SPKrATZP_rel_geom_v2.molden\n- *ePS output file*: xef2_1.0-60.1eV_orb12_A1G.inp.out\n- *Web version*: https://phockett.github.io/ePSdata/xef2_1.0-60.1eV/xef2_1.0-60.1eV_orb12_A1G.html\n- Dataset: \n- DOI (dataset): [None](http://dx.doi.org/None)\n- Licensed under [Creative Commons Attribution-NonCommercial-ShareAlike 4.0 (CC BY-NC-SA 4.0)](https://creativecommons.org/licenses/by-nc-sa/4.0/)\n- [Citation details](#Cite-this-dataset)\n\n## Job details\n\n-  ePS xef2, batch xef2_1.0-60.1eV, orbital orb12_A1G\n-  xef2 wavefn run on AntonJr, orb 12 ioinzation (Iodine 3d, A1G/SG), sph/ grid\n-  E=1.0:2.5:60.1 (24 points)\n-  Tue Feb 12 19:42:57 EST 2019",
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          "name": "Hockett, Paul",
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      "description": "xef2 wavefn run, orb 12 ioinzation (Iodine 3d, A1G/SG), 1-60eV - photoionization calculations with ePolyScat (ePS) + ePSproc.<br><br>*Web version*: <a href=\"https://phockett.github.io/ePSdata/xef2_1.0-60.1eV/xef2_1.0-60.1eV_orb12_A1G.html\">https://phockett.github.io/ePSdata/xef2_1.0-60.1eV/xef2_1.0-60.1eV_orb12_A1G.html</a><br><br>For more details of the calculations, see readme.txt, or: <ul><li><a href=\"https://phockett.github.io/ePSdata/about.html\">About ePSdata</a></li><li><a href=\"http://epsproc.readthedocs.io/en/latest/about.html\">About ePSproc</a></li><li><a href=\"http://www.chem.tamu.edu/rgroup/lucchese/ePolyScat.E3.manual/manual.html\">About ePS</a></li></ul>",
      "doi": "",
      "keywords": [
        "Data",
        "Photoionization",
        "Scattering calculation"
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        "recid": 3676893
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      "publication_date": "2020-02-20",
      "title": "ePSproc: xef2 wavefn run, orb 12 ioinzation (Iodine 3d, A1G/SG), 1-60eV",
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    "modified": "2020-02-20T13:32:05.910336+00:00",
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    "state": "unsubmitted",
    "submitted": false,
    "title": "ePSproc: xef2 wavefn run, orb 12 ioinzation (Iodine 3d, A1G/SG), 1-60eV"
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