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NdNiO2_data
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- Figure1
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  - NdNiO2_H.vesta
    7.5 kB
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- Figure2
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  - LeftPanel
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    - NdNiO2_H.bands.H.dat
      850.6 kB
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  - RightPanel
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    - NdNiO2_H.dos
      396.0 kB
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    - NdNiO2_H.dos.H.dat
      228.0 kB
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    - NdNiO2_H.dos.Nd.dat
      228.0 kB
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    - NdNiO2_H.dos.Ni.dat
      228.0 kB
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    - NdNiO2_H.dos.O.dat
      228.0 kB
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    - NdNiO2_H.dos.Sr.dat
      228.0 kB
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- Figure3
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  - CenterPanel
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    - alpha2F.proj.dat
      2.3 MB
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  - LeftPanel
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    - NdNiO2_H_anharm_Z.freq.gp
      110.6 kB
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    - NdNiO2_H_harm.freq.gp
      110.6 kB
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  - RightPanel
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    - matdyn.dos
      361.3 kB
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- LaNiO2
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  - 2x2x1_supercell
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    - ELECTRONIC_STRUCTURE
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    - PHONONS
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  - 3x3x1_supercell
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- NdNiO2
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  - 2x2x1_supercell
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    - ELECTRONIC_STRUCTURE
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      - FS_max_010_1.png
        159.5 kB
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      - FS_max_010_2.png
        312.3 kB
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      - FS_max_010_3.png
        221.4 kB
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      - FS_max_010_all.png
        357.7 kB
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      - NdNiO2_H_FS_max_0.20.png
        281.0 kB
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      - NdNiO2_H_bands.png
        829.7 kB
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      - NdNiO2_H_bands_with_undoped.png
        791.7 kB
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      - bands.in
        114 Bytes
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      - bands.out
        1.8 MB
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      - dos.in
        48 Bytes
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      - dos.out
        1.8 kB
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      - dynmat.in
        51 Bytes
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      - elph.src.in
        575 Bytes
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      - fermi_proj.in
        119 Bytes
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      - fermi_proj.out
        2.2 kB
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      - ph.in
        375 Bytes
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      - pp.elf.in
        240 Bytes
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      - pp.elf.out
        2.1 kB
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      - pp.ldos.in
        242 Bytes
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      - pp.ldos.out
        2.1 kB
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      - projwfc.in
        111 Bytes
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      - projwfc.out
        11.0 MB
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      - pw.bands.in
        2.6 kB
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      - pw.bands.out
        10.3 kB
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      - pw.kpts.in
        2.0 kB
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      - pw.kpts.out
        13.8 kB
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      - pw.nscf.fermi.in
        2.0 kB
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      - pw.nscf.fermi.out
        35.2 kB
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      - pw.nscf.in
        2.0 kB
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      - pw.nscf.out
        11.3 kB
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      - pw.nscf.pp.in
        2.1 kB
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      - pw.nscf.pp.out
        10.3 kB
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      - pw.relax.out
        224.9 kB
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      - pw.scf.in
        2.1 kB
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      - pw.scf.out
        19.0 kB
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    - PHONONS
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      - ANHARMONIC
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      - HARMONIC
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    - RIGID_BAND
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      - NdNiO2_H_164.2_electrons
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  - Convergence
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    - CONVERGE_DOS
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      - NdNiO2_H_0.002_12.dos
        396.6 kB
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      - NdNiO2_H_0.002_16.dos
        396.6 kB
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      - NdNiO2_H_0.002_24.dos
        396.7 kB
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      - NdNiO2_H_0.002_8.dos
        396.2 kB
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      - NdNiO2_H_0.004_12.dos
        397.2 kB
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      - NdNiO2_H_0.004_16.dos
        397.1 kB
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      - NdNiO2_H_0.004_24.dos
        397.3 kB
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      - NdNiO2_H_0.004_8.dos
        396.7 kB
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      - NdNiO2_H_0.010_12.dos
        398.8 kB
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      - NdNiO2_H_0.010_16.dos
        398.7 kB
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      - NdNiO2_H_0.010_24.dos
        398.9 kB
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      - NdNiO2_H_0.010_8.dos
        398.4 kB
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      - NdNiO2_H_0.016_12.dos
        400.4 kB
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      - NdNiO2_H_0.016_16.dos
        400.3 kB
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      - NdNiO2_H_0.016_24.dos
        400.5 kB
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      - NdNiO2_H_0.016_8.dos
        400.0 kB
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      - NdNiO2_H_0.020_12.dos
        401.5 kB
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      - NdNiO2_H_0.020_16.dos
        401.4 kB
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      - NdNiO2_H_0.020_24.dos
        401.6 kB
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      - NdNiO2_H_0.020_8.dos
        401.0 kB
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      - NdNiO2_H_0.030_12.dos
        404.2 kB
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      - NdNiO2_H_0.030_16.dos
        404.1 kB
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      - NdNiO2_H_0.030_24.dos
        404.3 kB
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      - NdNiO2_H_0.030_8.dos
        403.7 kB
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      - NdNiO2_H_0.040_12.dos
        406.9 kB
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      - NdNiO2_H_0.040_16.dos
        406.8 kB
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      - NdNiO2_H_0.040_24.dos
        406.9 kB
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      - NdNiO2_H_0.040_8.dos
        406.4 kB
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      - NdNiO2_H_tetrahedra.dos
        396.2 kB
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      - dos.0.002.12.in
        81 Bytes
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      - dos.0.002.12.out
        1.9 kB
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      - dos.0.002.16.in
        81 Bytes
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      - dos.0.002.16.out
        1.9 kB
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      - dos.0.002.24.in
        81 Bytes
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      - dos.0.002.24.out
        1.9 kB
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      - dos.0.002.8.in
        80 Bytes
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      - dos.0.002.8.out
        1.9 kB
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      - dos.0.004.12.in
        81 Bytes
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      - dos.0.004.12.out
        1.9 kB
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      - dos.0.004.16.in
        81 Bytes
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      - dos.0.004.16.out
        1.9 kB
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      - dos.0.004.24.in
        81 Bytes
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      - dos.0.004.24.out
        1.9 kB
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      - dos.0.004.8.in
        80 Bytes
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      - dos.0.004.8.out
        1.9 kB
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      - dos.0.010.12.in
        81 Bytes
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      - dos.0.010.12.out
        1.9 kB
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      - dos.0.010.16.in
        81 Bytes
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      - dos.0.010.16.out
        1.9 kB
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      - dos.0.010.24.in
        81 Bytes
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      - dos.0.010.24.out
        1.9 kB
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      - dos.0.010.8.in
        80 Bytes
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      - dos.0.010.8.out
        1.9 kB
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      - dos.0.016.12.in
        81 Bytes
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      - dos.0.016.12.out
        1.9 kB
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      - dos.0.016.16.in
        81 Bytes
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      - dos.0.016.16.out
        1.9 kB
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      - dos.0.016.24.in
        81 Bytes
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      - dos.0.016.24.out
        1.9 kB
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      - dos.0.016.8.in
        80 Bytes
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      - dos.0.016.8.out
        1.9 kB
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      - dos.0.020.12.in
        81 Bytes
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      - dos.0.020.12.out
        1.9 kB
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      - dos.0.020.16.in
        81 Bytes
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      - dos.0.020.16.out
        1.9 kB
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      - dos.0.020.24.in
        81 Bytes
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      - dos.0.020.24.out
        1.9 kB
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      - dos.0.020.8.in
        80 Bytes
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      - dos.0.020.8.out
        1.9 kB
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      - dos.0.030.12.in
        81 Bytes
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      - dos.0.030.12.out
        1.9 kB
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      - dos.0.030.16.in
        81 Bytes
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      - dos.0.030.16.out
        1.9 kB
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      - dos.0.030.24.in
        81 Bytes
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      - dos.0.030.24.out
        1.9 kB
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      - dos.0.030.8.in
        80 Bytes
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      - dos.0.030.8.out
        1.9 kB
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      - dos.0.040.12.in
        81 Bytes
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      - dos.0.040.12.out
        1.9 kB
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      - dos.0.040.16.in
        81 Bytes
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      - dos.0.040.16.out
        1.9 kB
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      - dos.0.040.24.in
        81 Bytes
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      - dos.0.040.24.out
        1.9 kB
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      - dos.0.040.8.in
        80 Bytes
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      - dos.0.040.8.out
        1.9 kB
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      - dos.src.in
        88 Bytes
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      - dos.tetra.in
        83 Bytes
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      - dos.tetra.out
        1.8 kB
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      - pw.nscf.0.002.12.in
        2.1 kB
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      - pw.nscf.0.002.12.out
        35.2 kB
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      - pw.nscf.0.002.16.in
        2.1 kB
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      - pw.nscf.0.002.16.out
        35.2 kB
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      - pw.nscf.0.002.24.in
        2.1 kB
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      - pw.nscf.0.002.24.out
        13.3 kB
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      - pw.nscf.0.002.8.in
        2.1 kB
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      - pw.nscf.0.002.8.out
        10.6 kB
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      - pw.nscf.0.004.12.in
        2.1 kB
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      - pw.nscf.0.004.12.out
        35.2 kB
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      - pw.nscf.0.004.16.in
        2.1 kB
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      - pw.nscf.0.004.16.out
        11.3 kB
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      - pw.nscf.0.004.24.in
        2.1 kB
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      - pw.nscf.0.004.24.out
        13.3 kB
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      - pw.nscf.0.004.8.in
        2.1 kB
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      - pw.nscf.0.004.8.out
        10.6 kB
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      - pw.nscf.0.010.12.in
        2.1 kB
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      - pw.nscf.0.010.12.out
        35.2 kB
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      - pw.nscf.0.010.16.in
        2.1 kB
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      - pw.nscf.0.010.16.out
        11.3 kB
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      - pw.nscf.0.010.24.in
        2.1 kB
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      - pw.nscf.0.010.24.out
        13.3 kB
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      - pw.nscf.0.010.8.in
        2.1 kB
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      - pw.nscf.0.010.8.out
        35.2 kB
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      - pw.nscf.0.016.12.in
        2.1 kB
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      - pw.nscf.0.016.12.out
        35.2 kB
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      - pw.nscf.0.016.16.in
        2.1 kB
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      - pw.nscf.0.016.16.out
        11.3 kB
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      - pw.nscf.0.016.24.in
        2.1 kB
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      - pw.nscf.0.016.24.out
        13.3 kB
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      - pw.nscf.0.016.8.in
        2.1 kB
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      - pw.nscf.0.016.8.out
        35.2 kB
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      - pw.nscf.0.020.12.in
        2.1 kB
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      - pw.nscf.0.020.12.out
        10.8 kB
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      - pw.nscf.0.020.16.in
        2.1 kB
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      - pw.nscf.0.020.16.out
        11.3 kB
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      - pw.nscf.0.020.24.in
        2.1 kB
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      - pw.nscf.0.020.24.out
        13.3 kB
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      - pw.nscf.0.020.8.in
        2.1 kB
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      - pw.nscf.0.020.8.out
        35.2 kB
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      - pw.nscf.0.030.12.in
        2.1 kB
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      - pw.nscf.0.030.12.out
        35.2 kB
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      - pw.nscf.0.030.16.in
        2.1 kB
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      - pw.nscf.0.030.16.out
        11.3 kB
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      - pw.nscf.0.030.24.in
        2.1 kB
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      - pw.nscf.0.030.24.out
        13.3 kB
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      - pw.nscf.0.030.8.in
        2.1 kB
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      - pw.nscf.0.030.8.out
        10.6 kB
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      - pw.nscf.0.040.12.in
        2.1 kB
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      - pw.nscf.0.040.12.out
        35.2 kB
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      - pw.nscf.0.040.16.in
        2.1 kB
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      - pw.nscf.0.040.16.out
        11.3 kB
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      - pw.nscf.0.040.24.in
        2.1 kB
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      - pw.nscf.0.040.24.out
        13.3 kB
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      - pw.nscf.0.040.8.in
        2.1 kB
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      - pw.nscf.0.040.8.out
        10.6 kB
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      - pw.nscf.src.in
        2.1 kB
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      - pw.nscf.tetra.in
        2.0 kB
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      - pw.nscf.tetra.out
        13.3 kB
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      - pw.scf.in
        2.1 kB
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      - pw.scf.out
        19.0 kB
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      - submit_qe.slrm
        1.9 kB
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    - CONVERGE_KPTS
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      - GET_RESULTS.sh
        274 Bytes
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      - KPTS_CONV.dat
        632 Bytes
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      - pw.scf.0.01.10.10.in
        2.1 kB
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      - pw.scf.0.01.10.10.out
        18.9 kB
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      - pw.scf.0.01.10.12.in
        2.1 kB
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      - pw.scf.0.01.10.12.out
        19.0 kB
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      - pw.scf.0.01.10.16.in
        2.1 kB
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      - pw.scf.0.01.10.16.out
        18.9 kB
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      - pw.scf.0.01.10.8.in
        2.1 kB
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      - pw.scf.0.01.10.8.out
        19.2 kB
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      - pw.scf.0.01.12.10.in
        2.1 kB
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      - pw.scf.0.01.12.10.out
        19.0 kB
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      - pw.scf.0.01.12.12.in
        2.1 kB
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      - pw.scf.0.01.12.12.out
        18.9 kB
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      - pw.scf.0.01.12.16.in
        2.1 kB
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      - pw.scf.0.01.12.16.out
        18.9 kB
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      - pw.scf.0.01.12.8.in
        2.1 kB
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      - pw.scf.0.01.12.8.out
        19.0 kB
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      - pw.scf.0.01.16.10.in
        2.1 kB
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      - pw.scf.0.01.16.10.out
        19.0 kB
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      - pw.scf.0.01.16.12.in
        2.1 kB
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      - pw.scf.0.01.16.12.out
        18.9 kB
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      - pw.scf.0.01.16.16.in
        2.1 kB
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      - pw.scf.0.01.16.16.out
        18.9 kB
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      - pw.scf.0.01.16.8.in
        2.1 kB
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      - pw.scf.0.01.16.8.out
        18.9 kB
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      - pw.scf.0.01.8.10.in
        2.1 kB
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      - pw.scf.0.01.8.10.out
        18.9 kB
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      - pw.scf.0.01.8.12.in
        2.1 kB
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      - pw.scf.0.01.8.12.out
        18.9 kB
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      - pw.scf.0.01.8.16.in
        2.1 kB
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      - pw.scf.0.01.8.16.out
        18.9 kB
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      - pw.scf.0.01.8.8.in
        2.1 kB
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      - pw.scf.0.01.8.8.out
        18.9 kB
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      - pw.scf.0.02.10.10.in
        2.1 kB
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      - pw.scf.0.02.10.10.out
        18.9 kB
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      - pw.scf.0.02.10.12.in
        2.1 kB
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      - pw.scf.0.02.10.12.out
        18.9 kB
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      - pw.scf.0.02.10.16.in
        2.1 kB
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      - pw.scf.0.02.10.16.out
        18.9 kB
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      - pw.scf.0.02.10.8.in
        2.1 kB
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      - pw.scf.0.02.10.8.out
        19.2 kB
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      - pw.scf.0.02.12.10.in
        2.1 kB
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      - pw.scf.0.02.12.10.out
        18.9 kB
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      - pw.scf.0.02.12.12.in
        2.1 kB
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      - pw.scf.0.02.12.12.out
        18.9 kB
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      - pw.scf.0.02.12.16.in
        2.1 kB
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      - pw.scf.0.02.12.16.out
        18.9 kB
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      - pw.scf.0.02.12.8.in
        2.1 kB
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      - pw.scf.0.02.12.8.out
        19.4 kB
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      - pw.scf.0.02.16.10.in
        2.1 kB
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      - pw.scf.0.02.16.10.out
        19.0 kB
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      - pw.scf.0.02.16.12.in
        2.1 kB
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      - pw.scf.0.02.16.12.out
        18.9 kB
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      - pw.scf.0.02.16.16.in
        2.1 kB
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      - pw.scf.0.02.16.16.out
        18.9 kB
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      - pw.scf.0.02.16.8.in
        2.1 kB
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      - pw.scf.0.02.16.8.out
        19.4 kB
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      - pw.scf.0.02.8.10.in
        2.1 kB
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      - pw.scf.0.02.8.10.out
        18.9 kB
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      - pw.scf.0.02.8.12.in
        2.1 kB
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      - pw.scf.0.02.8.12.out
        18.9 kB
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      - pw.scf.0.02.8.16.in
        2.1 kB
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      - pw.scf.0.02.8.16.out
        18.9 kB
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      - pw.scf.0.02.8.8.in
        2.1 kB
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      - pw.scf.0.02.8.8.out
        19.2 kB
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      - pw.scf.0.04.10.10.in
        2.1 kB
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      - pw.scf.0.04.10.10.out
        18.9 kB
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      - pw.scf.0.04.10.12.in
        2.1 kB
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      - pw.scf.0.04.10.12.out
        19.2 kB
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      - pw.scf.0.04.10.16.in
        2.1 kB
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      - pw.scf.0.04.10.16.out
        19.4 kB
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      - pw.scf.0.04.10.8.in
        2.1 kB
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      - pw.scf.0.04.10.8.out
        19.5 kB
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      - pw.scf.0.04.12.10.in
        2.1 kB
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      - pw.scf.0.04.12.10.out
        19.2 kB
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      - pw.scf.0.04.12.12.in
        2.1 kB
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      - pw.scf.0.04.12.12.out
        19.2 kB
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      - pw.scf.0.04.12.16.in
        2.1 kB
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      - pw.scf.0.04.12.16.out
        19.4 kB
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      - pw.scf.0.04.12.8.in
        2.1 kB
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      - pw.scf.0.04.12.8.out
        19.4 kB
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      - pw.scf.0.04.16.10.in
        2.1 kB
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      - pw.scf.0.04.16.10.out
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  - example_input
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    - NdNiO2_H.dyn_q0
      456 Bytes
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    - NdNiO2_H.dyn_q1
      136.7 kB
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    - NdNiO2_H.dyn_q1.elph.1
      79.2 kB
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    - NdNiO2_H.dyn_q2
      136.7 kB
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    - NdNiO2_H.dyn_q2.elph.2
      79.2 kB
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    - NdNiO2_H.dyn_q3
      211.1 kB
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    - NdNiO2_H.dyn_q3.elph.3
      79.2 kB
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    - NdNiO2_H.dyn_q4
      211.1 kB
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    - NdNiO2_H.dyn_q4.elph.4
      79.2 kB
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    - NdNiO2_H.dyn_q5
      136.7 kB
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    - NdNiO2_H.dyn_q5.elph.5
      79.2 kB
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    - NdNiO2_H.dyn_q6
      136.7 kB
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    - NdNiO2_H.dyn_q6.elph.6
      79.2 kB
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    - NdNiO2_H.win
      820 Bytes
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      560 Bytes
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    - ph.in
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    - pw.scf.in
      2.1 kB
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    - pw.scf.out
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  - .cmake-format
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  - .travis.yml
    373 Bytes
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  - README
    732 Bytes
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- README
  1.1 kB
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__MACOSX
- ._NdNiO2_data
  210 Bytes
  Download
- NdNiO2_data
  - ._Figure1
    210 Bytes
    Download
  - ._Figure2
    210 Bytes
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  - ._Figure3
    210 Bytes
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  - ._LaNiO2
    210 Bytes
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  - ._NdNiO2
    210 Bytes
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  - Figure1
    - ._NdNiO2_H.vesta
      409 Bytes
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  - Figure2
    - ._LeftPanel
      210 Bytes
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    - ._RightPanel
      210 Bytes
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    - LeftPanel
      - ._NdNiO2_H.bands.H.dat
        210 Bytes
        Download
    - RightPanel
      - ._NdNiO2_H.dos
        210 Bytes
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      - ._NdNiO2_H.dos.H.dat
        210 Bytes
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      - ._NdNiO2_H.dos.Nd.dat
        210 Bytes
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      - ._NdNiO2_H.dos.Ni.dat
        210 Bytes
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      - ._NdNiO2_H.dos.O.dat
        210 Bytes
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      - ._NdNiO2_H.dos.Sr.dat
        210 Bytes
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  - Figure3
    - ._CenterPanel
      210 Bytes
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    - ._LeftPanel
      210 Bytes
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    - ._RightPanel
      210 Bytes
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    - CenterPanel
      - ._alpha2F.proj.dat
        210 Bytes
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    - RightPanel
      - ._matdyn.dos
        210 Bytes
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  - NdNiO2
    - 2x2x1_supercell
      - ELECTRONIC_STRUCTURE
        ._FS_max_010_1.png
        621 Bytes
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        ._FS_max_010_2.png
        621 Bytes
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        ._FS_max_010_3.png
        678 Bytes
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        ._FS_max_010_all.png
        678 Bytes
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        ._NdNiO2_H_FS_max_0.20.png
        678 Bytes
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        ._bands.in
        210 Bytes
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        ._dos.in
        210 Bytes
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        ._dynmat.in
        210 Bytes
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        ._projwfc.in
        210 Bytes
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        ._pw.bands.in
        210 Bytes
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        ._pw.scf.in
        210 Bytes
        Download
  - QE-7.1_DiCataldo_edit
    - example_input
      - ._NdNiO2_H.dyn_q0
        210 Bytes
        Download
      - ._NdNiO2_H.dyn_q1
        210 Bytes
        Download
      - ._NdNiO2_H.dyn_q1.elph.1
        210 Bytes
        Download
      - ._NdNiO2_H.dyn_q2
        210 Bytes
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      - ._NdNiO2_H.dyn_q2.elph.2
        210 Bytes
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      - ._NdNiO2_H.dyn_q3
        210 Bytes
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      - ._NdNiO2_H.dyn_q3.elph.3
        210 Bytes
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      - ._NdNiO2_H.dyn_q4
        210 Bytes
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      - ._NdNiO2_H.dyn_q4.elph.4
        210 Bytes
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      - ._NdNiO2_H.dyn_q5
        210 Bytes
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      - ._NdNiO2_H.dyn_q5.elph.5
        210 Bytes
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      - ._NdNiO2_H.dyn_q6
        210 Bytes
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      - ._NdNiO2_H.dyn_q6.elph.6
        210 Bytes
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      - ._NdNiO2_H.win
        210 Bytes
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      - ._elph.in
        210 Bytes
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      - ._ph.in
        210 Bytes
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      - ._pw.scf.in
        210 Bytes
        Download
      - ._pw.scf.out
        210 Bytes
        Download

NdNiO2_data.zip