Preview

Figure_Source_Data
- Alkali
  - Table_S5_normalizations.csv
    
    780 Bytes
  - alkali_cohp_summary.csv
    
    736 Bytes
  - fig5b_elongation.csv
    
    167 Bytes
  - fig5c_delta_icohp.csv
    
    202 Bytes
  - fig5d_bond_partition.csv
    
    257 Bytes
- COHP
  - Co_N2_end_NN_pCOHP.dat
    
    4.7 kB
  - Co_N2_side_NN_pCOHP.dat
    
    4.8 kB
  - Fe_N2_end_NN_pCOHP.dat
    
    4.7 kB
  - Fe_N2_side_NN_pCOHP.dat
    
    4.8 kB
  - Figure_S3_Co_NN_pCOHP.csv
    
    16.2 kB
  - Figure_S3_Fe_NN_pCOHP.csv
    
    17.1 kB
- EField
  - Co_N2_E000_PDOS_EF.dat
    
    12 Bytes
  - Co_N2_E000_PDOS_N-decomp.dat
    
    224.3 kB
  - Co_N2_E000_PDOS_atom90.dat
    
    1.1 MB
  - Co_N2_E000_PDOS_atom91.dat
    
    1.1 MB
  - Co_N2_E000_PDOS_atom92.dat
    
    1.1 MB
  - Co_N2_E000_PDOS_d-decomp.dat
    
    189.8 kB
  - Co_N2_E000_PDOS_overlay.dat
    
    120.9 kB
  - Co_N2_E000_paper4_descriptors.dat
    
    534 Bytes
  - Co_N2_En050_PDOS_EF.dat
    
    12 Bytes
  - Co_N2_En050_PDOS_N-decomp.dat
    
    228.9 kB
  - Co_N2_En050_PDOS_atom90.dat
    
    1.1 MB
  - Co_N2_En050_PDOS_atom91.dat
    
    1.1 MB
  - Co_N2_En050_PDOS_atom92.dat
    
    1.1 MB
  - Co_N2_En050_PDOS_d-decomp.dat
    
    193.7 kB
  - Co_N2_En050_PDOS_overlay.dat
    
    123.4 kB
  - Co_N2_En050_paper4_descriptors.dat
    
    537 Bytes
  - Co_N2_Ep050_PDOS_EF.dat
    
    12 Bytes
  - Co_N2_Ep050_PDOS_N-decomp.dat
    
    226.8 kB
  - Co_N2_Ep050_PDOS_atom90.dat
    
    1.1 MB
  - Co_N2_Ep050_PDOS_atom91.dat
    
    1.1 MB
  - Co_N2_Ep050_PDOS_atom92.dat
    
    1.1 MB
  - Co_N2_Ep050_PDOS_d-decomp.dat
    
    191.9 kB
  - Co_N2_Ep050_PDOS_overlay.dat
    
    122.3 kB
  - Co_N2_Ep050_paper4_descriptors.dat
    
    537 Bytes
  - paper4_summary.dat
    
    426 Bytes
- PDOS
  - Co_N2_sideON_PDOS_EF.dat
    
    12 Bytes
  - Co_N2_sideON_PDOS_N-decomp.dat
    
    223.5 kB
  - Co_N2_sideON_PDOS_atom90.dat
    
    1.1 MB
  - Co_N2_sideON_PDOS_atom91.dat
    
    1.1 MB
  - Co_N2_sideON_PDOS_atom92.dat
    
    1.1 MB
  - Co_N2_sideON_PDOS_d-decomp.dat
    
    189.1 kB
  - Co_N2_sideON_PDOS_overlay.dat
    
    120.5 kB
  - Co_N2_sideON_figure2.dat
    
    86.1 kB
  - Co_N2_sideON_paper4_descriptors.dat
    
    413 Bytes
  - Co_O2_sideON_PDOS_EF.dat
    
    12 Bytes
  - Co_O2_sideON_PDOS_N-decomp.dat
    
    217.6 kB
  - Co_O2_sideON_PDOS_atom90.dat
    
    1.1 MB
  - Co_O2_sideON_PDOS_atom91.dat
    
    1.1 MB
  - Co_O2_sideON_PDOS_atom92.dat
    
    1.1 MB
  - Co_O2_sideON_PDOS_d-decomp.dat
    
    184.2 kB
  - Co_O2_sideON_PDOS_overlay.dat
    
    117.3 kB
  - Co_O2_sideON_figure2.dat
    
    83.9 kB
  - Co_O2_sideON_paper4_descriptors.dat
    
    413 Bytes
  - Fe_N2_sideON_PDOS_EF.dat
    
    12 Bytes
  - Fe_N2_sideON_PDOS_N-decomp.dat
    
    224.3 kB
  - Fe_N2_sideON_PDOS_atom90.dat
    
    1.1 MB
  - Fe_N2_sideON_PDOS_atom91.dat
    
    1.1 MB
  - Fe_N2_sideON_PDOS_atom92.dat
    
    1.1 MB
  - Fe_N2_sideON_PDOS_d-decomp.dat
    
    189.8 kB
  - Fe_N2_sideON_PDOS_overlay.dat
    
    120.9 kB
  - Fe_N2_sideON_figure2.dat
    
    86.5 kB
  - Fe_N2_sideON_paper4_descriptors.dat
    
    413 Bytes
  - Fe_O2_sideON_PDOS_EF.dat
    
    12 Bytes
  - Fe_O2_sideON_PDOS_N-decomp.dat
    
    219.6 kB
  - Fe_O2_sideON_PDOS_atom90.dat
    
    1.1 MB
  - Fe_O2_sideON_PDOS_atom91.dat
    
    1.1 MB
  - Fe_O2_sideON_PDOS_atom92.dat
    
    1.1 MB
  - Fe_O2_sideON_PDOS_d-decomp.dat
    
    185.9 kB
  - Fe_O2_sideON_PDOS_overlay.dat
    
    118.4 kB
  - Fe_O2_sideON_figure2.dat
    
    84.7 kB
  - Fe_O2_sideON_paper4_descriptors.dat
    
    413 Bytes
  - paper4_summary.dat
    
    612 Bytes
Inputs
- COHP
  - INCAR
    
    332 Bytes
- ElectricField
  - INCAR_nscf
    
    472 Bytes
  - INCAR_prescf
    
    712 Bytes
  - INCAR_scf
    
    533 Bytes
- GasReference
  - INCAR
    
    377 Bytes
- Geometry
  - INCAR
    
    680 Bytes
- PDOS
  - INCAR
    
    296 Bytes
LOBSTER
- Co_K_side-on
  - COHPCAR.lobster
    
    127.0 kB
  - ICOHPLIST.lobster
    
    1.0 kB
  - lobsterin
    
    346 Bytes
- Co_N2_end-on
  - COHPCAR.lobster
    
    127.0 kB
  - ICOHPLIST.lobster
    
    1.0 kB
  - lobsterin
    
    388 Bytes
- Co_N2_side-on
  - COHPCAR.lobster
    
    127.0 kB
  - ICOHPLIST.lobster
    
    1.0 kB
  - lobsterin
    
    388 Bytes
- Co_Na_side-on
  - COHPCAR.lobster
    
    127.0 kB
  - ICOHPLIST.lobster
    
    1.0 kB
  - lobsterin
    
    346 Bytes
- Co_O2_side-on
  - COHPCAR.lobster
    
    114.3 kB
  - ICOHPLIST.lobster
    
    1.0 kB
  - lobsterin
    
    388 Bytes
- Fe_K_side-on
  - COHPCAR.lobster
    
    127.0 kB
  - ICOHPLIST.lobster
    
    1.0 kB
  - lobsterin
    
    346 Bytes
- Fe_N2_end-on
  - COHPCAR.lobster
    
    127.0 kB
  - ICOHPLIST.lobster
    
    1.0 kB
  - lobsterin
    
    388 Bytes
- Fe_N2_side-on
  - COHPCAR.lobster
    
    127.0 kB
  - ICOHPLIST.lobster
    
    1.0 kB
  - lobsterin
    
    388 Bytes
- Fe_Na_side-on
  - COHPCAR.lobster
    
    127.0 kB
  - ICOHPLIST.lobster
    
    1.0 kB
  - lobsterin
    
    346 Bytes
- Fe_O2_side-on
  - COHPCAR.lobster
    
    114.3 kB
  - ICOHPLIST.lobster
    
    1.0 kB
  - lobsterin
    
    388 Bytes
- Gas_N2
  - COHPCAR.lobster
    
    25.5 kB
  - ICOHPLIST.lobster
    
    260 Bytes
  - lobsterin
    
    134 Bytes
- Gas_O2
  - COHPCAR.lobster
    
    23.0 kB
  - ICOHPLIST.lobster
    
    260 Bytes
  - lobsterin
    
    134 Bytes
MANIFEST.csv

1.7 kB
Structures
- Co_K_end-on
  - POSCAR
    
    10.6 kB
- Co_K_side-on
  - POSCAR
    
    10.6 kB
- Co_N2_end-on
  - POSCAR
    
    10.4 kB
- Co_N2_side-on
  - POSCAR
    
    10.4 kB
- Co_Na_end-on
  - POSCAR
    
    10.6 kB
- Co_Na_side-on
  - POSCAR
    
    10.6 kB
- Co_O2_side-on
  - POSCAR
    
    10.4 kB
- Fe_K_end-on
  - POSCAR
    
    10.6 kB
- Fe_K_side-on
  - POSCAR
    
    10.6 kB
- Fe_N2_end-on
  - POSCAR
    
    10.4 kB
- Fe_N2_side-on
  - POSCAR
    
    10.4 kB
- Fe_Na_end-on
  - POSCAR
    
    10.6 kB
- Fe_Na_side-on
  - POSCAR
    
    10.6 kB
- Fe_O2_side-on
  - POSCAR
    
    10.4 kB
- Gas_N2
  - POSCAR
    
    512 Bytes
- Gas_O2
  - POSCAR
    
    512 Bytes
- OUTCAR_excerpts
  - Co_K_end-on.txt
    
    422 Bytes
  - Co_K_side-on.txt
    
    423 Bytes
  - Co_N2_end-on.txt
    
    424 Bytes
  - Co_N2_side-on.txt
    
    424 Bytes
  - Co_Na_end-on.txt
    
    424 Bytes
  - Co_Na_side-on.txt
    
    425 Bytes
  - Co_O2_side-on.txt
    
    408 Bytes
  - Fe_K_end-on.txt
    
    423 Bytes
  - Fe_K_side-on.txt
    
    424 Bytes
  - Fe_N2_end-on.txt
    
    423 Bytes
  - Fe_N2_side-on.txt
    
    424 Bytes
  - Fe_Na_end-on.txt
    
    424 Bytes
  - Fe_Na_side-on.txt
    
    425 Bytes
  - Fe_O2_side-on.txt
    
    408 Bytes
  - Gas_N2.txt
    
    397 Bytes
  - Gas_O2.txt
    
    397 Bytes
summary.csv

2.3 kB

data.zip