Preview

DFT_calculations
- .DS_Store
  
  6.1 kB
- DFT_dos
  - 18150N2_projected_dos.dat
    
    658.3 kB
  - LTL_projected_dos.dat
    
    547.7 kB
  - RSM0022_total_dos.dat
    
    165.8 kB
  - RSM0080_projected_dos.dat
    
    206.0 kB
  - RSM0136_projected_dos.dat
    
    236.2 kB
  - RSM0150_projected_dos.dat
    
    246.2 kB
  - RSM0158_total_dos.dat
    
    251.3 kB
  - RSM0161_total_dos.dat
    
    251.3 kB
  - RSM0164_projected_dos.dat
    
    256.3 kB
  - RSM0178_projected_dos.dat
    
    256.3 kB
  - RSM0243_total_dos.dat
    
    276.4 kB
  - RSM0249_projected_dos.dat
    
    286.4 kB
  - RSM0254_total_dos.dat
    
    286.4 kB
  - RSM0304_total_dos.dat
    
    296.5 kB
  - RSM0313_total_dos.dat
    
    296.5 kB
  - RSM0317_total_dos.dat
    
    296.5 kB
  - RSM0544_total_dos.dat
    
    371.9 kB
  - RSM0660_projected_dos.dat
    
    397.0 kB
  - RSM0868_total_dos.dat
    
    467.3 kB
  - RSM1330_total_dos.dat
    
    587.9 kB
  - RSM1667_projected_dos.dat
    
    688.4 kB
  - RSM1864_projected_dos.dat
    
    738.7 kB
  - RSM1865_total_dos.dat
    
    738.7 kB
  - RSM1876_total_dos.dat
    
    743.7 kB
  - RSM1878_projected_dos.dat
    
    743.7 kB
- DFT_outputs
  - 12022N2_initial_forces.yaml
    
    7.9 kB
  - 12022N2_phonopy_params.yaml
    
    20.5 MB
  - 13180N3_initial_forces.yaml
    
    3.4 kB
  - 13180N3_phonopy_params.yaml
    
    4.2 MB
  - 13181N3_initial_forces.yaml
    
    3.3 kB
  - 13181N3_phonopy_params.yaml
    
    4.2 MB
  - 16050N2_initial_forces.yaml
    
    7.6 kB
  - 16050N2_phonopy_params.yaml
    
    15.6 MB
  - 18150N2_initial_forces.yaml
    
    5.2 kB
  - 18150N2_phonopy_params.yaml
    
    7.3 MB
  - 19000N3_initial_forces.yaml
    
    6.2 kB
  - 19000N3_phonopy_params.yaml
    
    12.2 MB
  - 20560N3_initial_forces.yaml
    
    4.4 kB
  - 20560N3_phonopy_params.yaml
    
    6.3 MB
  - 20561N3_initial_forces.yaml
    
    4.2 kB
  - 20561N3_phonopy_params.yaml
    
    6.3 MB
  - 21000N2_initial_forces.yaml
    
    9.6 kB
  - 21000N2_phonopy_params.yaml
    
    24.8 MB
  - AFI_initial_forces.yaml
    
    2.6 kB
  - AFI_phonopy_params.yaml
    
    2.3 MB
  - AFR_initial_forces.yaml
    
    3.3 kB
  - AFR_phonopy_params.yaml
    
    2.0 MB
  - ITT_initial_forces.yaml
    
    4.8 kB
  - ITT_phonopy_params.yaml
    
    8.3 MB
  - LTA_initial_forces.yaml
    
    2.1 kB
  - LTA_phonopy_params.yaml
    
    92.7 kB
  - LTL_initial_forces.yaml
    
    3.8 kB
  - LTL_phonopy_params.yaml
    
    5.1 MB
  - NPT_initial_forces.yaml
    
    3.6 kB
  - NPT_phonopy_params.yaml
    
    184.4 kB
  - RSM0004_initial_forces.yaml
    
    524 Bytes
  - RSM0004_phonopy_params.yaml
    
    87.1 kB
  - RSM0009_initial_forces.yaml
    
    888 Bytes
  - RSM0009_phonopy_params.yaml
    
    230.8 kB
  - RSM0010_initial_forces.yaml
    
    785 Bytes
  - RSM0010_phonopy_params.yaml
    
    230.8 kB
  - RSM0011_initial_forces.yaml
    
    881 Bytes
  - RSM0011_phonopy_params.yaml
    
    230.8 kB
  - RSM0012_initial_forces.yaml
    
    885 Bytes
  - RSM0012_phonopy_params.yaml
    
    230.8 kB
  - RSM0015_initial_forces.yaml
    
    940 Bytes
  - RSM0015_phonopy_params.yaml
    
    316.8 kB
  - RSM0019_initial_forces.yaml
    
    1.0 kB
  - RSM0019_phonopy_params.yaml
    
    416.5 kB
  - RSM0020_initial_forces.yaml
    
    1.0 kB
  - RSM0020_phonopy_params.yaml
    
    416.5 kB
  - RSM0021_initial_forces.yaml
    
    1.0 kB
  - RSM0021_phonopy_params.yaml
    
    416.5 kB
  - RSM0022_initial_forces.yaml
    
    1.1 kB
  - RSM0022_phonopy_params.yaml
    
    471.4 kB
  - RSM0023_initial_forces.yaml
    
    1.1 kB
  - RSM0023_phonopy_params.yaml
    
    471.4 kB
  - RSM0025_initial_forces.yaml
    
    1.4 kB
  - RSM0025_phonopy_params.yaml
    
    529.7 kB
  - RSM0030_initial_forces.yaml
    
    1.2 kB
  - RSM0030_phonopy_params.yaml
    
    529.8 kB
  - RSM0040_initial_forces.yaml
    
    1.2 kB
  - RSM0040_phonopy_params.yaml
    
    529.8 kB
  - RSM0043_initial_forces.yaml
    
    1.3 kB
  - RSM0043_phonopy_params.yaml
    
    591.5 kB
  - RSM0044_initial_forces.yaml
    
    1.3 kB
  - RSM0044_phonopy_params.yaml
    
    591.5 kB
  - RSM0047_initial_forces.yaml
    
    1.2 kB
  - RSM0047_phonopy_params.yaml
    
    591.5 kB
  - RSM0052_initial_forces.yaml
    
    1.3 kB
  - RSM0052_phonopy_params.yaml
    
    591.5 kB
  - RSM0055_initial_forces.yaml
    
    1.3 kB
  - RSM0055_phonopy_params.yaml
    
    623.7 kB
  - RSM0056_initial_forces.yaml
    
    1.5 kB
  - RSM0056_phonopy_params.yaml
    
    656.7 kB
  - RSM0059_initial_forces.yaml
    
    1.3 kB
  - RSM0059_phonopy_params.yaml
    
    656.7 kB
  - RSM0060_initial_forces.yaml
    
    1.4 kB
  - RSM0060_phonopy_params.yaml
    
    656.7 kB
  - RSM0061_initial_forces.yaml
    
    1.3 kB
  - RSM0061_phonopy_params.yaml
    
    656.7 kB
  - RSM0062_initial_forces.yaml
    
    1.5 kB
  - RSM0062_phonopy_params.yaml
    
    656.7 kB
  - RSM0064_initial_forces.yaml
    
    1.5 kB
  - RSM0064_phonopy_params.yaml
    
    656.7 kB
  - RSM0065_initial_forces.yaml
    
    1.5 kB
  - RSM0065_phonopy_params.yaml
    
    690.6 kB
  - RSM0067_initial_forces.yaml
    
    1.4 kB
  - RSM0067_phonopy_params.yaml
    
    725.3 kB
  - RSM0068_initial_forces.yaml
    
    1.4 kB
  - RSM0068_phonopy_params.yaml
    
    725.2 kB
  - RSM0073_initial_forces.yaml
    
    1.4 kB
  - RSM0073_phonopy_params.yaml
    
    725.3 kB
  - RSM0076_initial_forces.yaml
    
    1.6 kB
  - RSM0076_phonopy_params.yaml
    
    725.2 kB
  - RSM0077_initial_forces.yaml
    
    1.4 kB
  - RSM0077_phonopy_params.yaml
    
    725.3 kB
  - RSM0079_initial_forces.yaml
    
    1.5 kB
  - RSM0079_phonopy_params.yaml
    
    725.3 kB
  - RSM0080_initial_forces.yaml
    
    1.6 kB
  - RSM0080_phonopy_params.yaml
    
    725.3 kB
  - RSM0081_initial_forces.yaml
    
    1.4 kB
  - RSM0081_phonopy_params.yaml
    
    760.8 kB
  - RSM0083_initial_forces.yaml
    
    1.5 kB
  - RSM0083_phonopy_params.yaml
    
    797.2 kB
  - RSM0084_initial_forces.yaml
    
    1.4 kB
  - RSM0084_phonopy_params.yaml
    
    797.2 kB
  - RSM0085_initial_forces.yaml
    
    1.5 kB
  - RSM0085_phonopy_params.yaml
    
    797.2 kB
  - RSM0086_initial_forces.yaml
    
    1.5 kB
  - RSM0086_phonopy_params.yaml
    
    797.2 kB
  - RSM0087_initial_forces.yaml
    
    1.6 kB
  - RSM0087_phonopy_params.yaml
    
    797.2 kB
  - RSM0088_initial_forces.yaml
    
    1.5 kB
  - RSM0088_phonopy_params.yaml
    
    797.2 kB
  - RSM0089_initial_forces.yaml
    
    1.6 kB
  - RSM0089_phonopy_params.yaml
    
    797.2 kB
  - RSM0094_initial_forces.yaml
    
    1.5 kB
  - RSM0094_phonopy_params.yaml
    
    797.3 kB
  - RSM0097_initial_forces.yaml
    
    1.5 kB
  - RSM0097_phonopy_params.yaml
    
    797.2 kB
  - RSM0098_initial_forces.yaml
    
    1.5 kB
  - RSM0098_phonopy_params.yaml
    
    797.2 kB
  - RSM0104_initial_forces.yaml
    
    1.8 kB
  - RSM0104_phonopy_params.yaml
    
    872.6 kB
  - RSM0108_initial_forces.yaml
    
    1.6 kB
  - RSM0108_phonopy_params.yaml
    
    872.6 kB
  - RSM0112_initial_forces.yaml
    
    1.5 kB
  - RSM0112_phonopy_params.yaml
    
    872.6 kB
  - RSM0113_initial_forces.yaml
    
    1.6 kB
  - RSM0113_phonopy_params.yaml
    
    872.6 kB
  - RSM0114_initial_forces.yaml
    
    1.5 kB
  - RSM0114_phonopy_params.yaml
    
    872.6 kB
  - RSM0116_initial_forces.yaml
    
    1.5 kB
  - RSM0116_phonopy_params.yaml
    
    872.6 kB
  - RSM0118_initial_forces.yaml
    
    1.6 kB
  - RSM0118_phonopy_params.yaml
    
    872.6 kB
  - RSM0122_initial_forces.yaml
    
    1.8 kB
  - RSM0122_phonopy_params.yaml
    
    872.6 kB
  - RSM0123_initial_forces.yaml
    
    1.5 kB
  - RSM0123_phonopy_params.yaml
    
    872.6 kB
  - RSM0129_initial_forces.yaml
    
    1.7 kB
  - RSM0129_phonopy_params.yaml
    
    951.4 kB
  - RSM0134_initial_forces.yaml
    
    1.6 kB
  - RSM0134_phonopy_params.yaml
    
    951.4 kB
  - RSM0135_initial_forces.yaml
    
    1.6 kB
  - RSM0135_phonopy_params.yaml
    
    951.4 kB
  - RSM0136_initial_forces.yaml
    
    1.5 kB
  - RSM0136_phonopy_params.yaml
    
    951.4 kB
  - RSM0138_initial_forces.yaml
    
    1.9 kB
  - RSM0138_phonopy_params.yaml
    
    951.4 kB
  - RSM0140_initial_forces.yaml
    
    1.8 kB
  - RSM0140_phonopy_params.yaml
    
    951.4 kB
  - RSM0143_initial_forces.yaml
    
    1.7 kB
  - RSM0143_phonopy_params.yaml
    
    992.1 kB
  - RSM0147_initial_forces.yaml
    
    1.7 kB
  - RSM0147_phonopy_params.yaml
    
    1.0 MB
  - RSM0148_initial_forces.yaml
    
    1.7 kB
  - RSM0148_phonopy_params.yaml
    
    1.0 MB
  - RSM0150_initial_forces.yaml
    
    1.7 kB
  - RSM0150_phonopy_params.yaml
    
    1.0 MB
  - RSM0153_initial_forces.yaml
    
    1.6 kB
  - RSM0153_phonopy_params.yaml
    
    1.1 MB
  - RSM0154_initial_forces.yaml
    
    1.7 kB
  - RSM0154_phonopy_params.yaml
    
    1.1 MB
  - RSM0155_initial_forces.yaml
    
    1.7 kB
  - RSM0155_phonopy_params.yaml
    
    1.1 MB
  - RSM0158_initial_forces.yaml
    
    1.9 kB
  - RSM0158_phonopy_params.yaml
    
    1.1 MB
  - RSM0159_initial_forces.yaml
    
    1.7 kB
  - RSM0159_phonopy_params.yaml
    
    1.1 MB
  - RSM0160_initial_forces.yaml
    
    1.7 kB
  - RSM0160_phonopy_params.yaml
    
    1.1 MB
  - RSM0161_initial_forces.yaml
    
    2.0 kB
  - RSM0161_phonopy_params.yaml
    
    1.1 MB
  - RSM0164_initial_forces.yaml
    
    1.7 kB
  - RSM0164_phonopy_params.yaml
    
    1.1 MB
  - RSM0166_initial_forces.yaml
    
    2.0 kB
  - RSM0166_phonopy_params.yaml
    
    1.1 MB
  - RSM0171_initial_forces.yaml
    
    1.7 kB
  - RSM0171_phonopy_params.yaml
    
    1.1 MB
  - RSM0174_initial_forces.yaml
    
    1.9 kB
  - RSM0174_phonopy_params.yaml
    
    1.1 MB
  - RSM0178_initial_forces.yaml
    
    1.8 kB
  - RSM0178_phonopy_params.yaml
    
    1.1 MB
  - RSM0181_initial_forces.yaml
    
    2.0 kB
  - RSM0181_phonopy_params.yaml
    
    1.1 MB
  - RSM0183_initial_forces.yaml
    
    2.0 kB
  - RSM0183_phonopy_params.yaml
    
    1.1 MB
  - RSM0198_initial_forces.yaml
    
    1.8 kB
  - RSM0198_phonopy_params.yaml
    
    1.2 MB
  - RSM0200_initial_forces.yaml
    
    1.8 kB
  - RSM0200_phonopy_params.yaml
    
    1.2 MB
  - RSM0202_initial_forces.yaml
    
    1.8 kB
  - RSM0202_phonopy_params.yaml
    
    1.2 MB
  - RSM0203_initial_forces.yaml
    
    1.8 kB
  - RSM0203_phonopy_params.yaml
    
    1.2 MB
  - RSM0206_initial_forces.yaml
    
    1.8 kB
  - RSM0206_phonopy_params.yaml
    
    1.2 MB
  - RSM0208_initial_forces.yaml
    
    2.1 kB
  - RSM0208_phonopy_params.yaml
    
    1.2 MB
  - RSM0210_initial_forces.yaml
    
    1.8 kB
  - RSM0210_phonopy_params.yaml
    
    1.2 MB
  - RSM0216_initial_forces.yaml
    
    1.9 kB
  - RSM0216_phonopy_params.yaml
    
    1.2 MB
  - RSM0218_initial_forces.yaml
    
    1.8 kB
  - RSM0218_phonopy_params.yaml
    
    1.2 MB
  - RSM0220_initial_forces.yaml
    
    1.8 kB
  - RSM0220_phonopy_params.yaml
    
    1.2 MB
  - RSM0221_initial_forces.yaml
    
    2.0 kB
  - RSM0221_phonopy_params.yaml
    
    1.2 MB
  - RSM0224_initial_forces.yaml
    
    1.9 kB
  - RSM0224_phonopy_params.yaml
    
    1.3 MB
  - RSM0225_initial_forces.yaml
    
    1.9 kB
  - RSM0225_phonopy_params.yaml
    
    1.3 MB
  - RSM0226_initial_forces.yaml
    
    1.9 kB
  - RSM0226_phonopy_params.yaml
    
    1.3 MB
  - RSM0228_initial_forces.yaml
    
    1.9 kB
  - RSM0228_phonopy_params.yaml
    
    1.3 MB
  - RSM0229_initial_forces.yaml
    
    1.8 kB
  - RSM0229_phonopy_params.yaml
    
    1.3 MB
  - RSM0230_initial_forces.yaml
    
    1.9 kB
  - RSM0230_phonopy_params.yaml
    
    1.3 MB
  - RSM0231_initial_forces.yaml
    
    2.0 kB
  - RSM0231_phonopy_params.yaml
    
    1.3 MB
  - RSM0234_initial_forces.yaml
    
    1.9 kB
  - RSM0234_phonopy_params.yaml
    
    1.3 MB
  - RSM0237_initial_forces.yaml
    
    1.9 kB
  - RSM0237_phonopy_params.yaml
    
    1.3 MB
  - RSM0239_initial_forces.yaml
    
    1.9 kB
  - RSM0239_phonopy_params.yaml
    
    1.3 MB
  - RSM0240_initial_forces.yaml
    
    1.9 kB
  - RSM0240_phonopy_params.yaml
    
    1.3 MB
  - RSM0241_initial_forces.yaml
    
    1.9 kB
  - RSM0241_phonopy_params.yaml
    
    1.3 MB
  - RSM0242_initial_forces.yaml
    
    1.8 kB
  - RSM0242_phonopy_params.yaml
    
    1.3 MB
  - RSM0243_initial_forces.yaml
    
    1.9 kB
  - RSM0243_phonopy_params.yaml
    
    1.3 MB
  - RSM0244_initial_forces.yaml
    
    1.8 kB
  - RSM0244_phonopy_params.yaml
    
    1.3 MB
  - RSM0246_initial_forces.yaml
    
    2.2 kB
  - RSM0246_phonopy_params.yaml
    
    1.3 MB
  - RSM0248_initial_forces.yaml
    
    2.2 kB
  - RSM0248_phonopy_params.yaml
    
    1.3 MB
  - RSM0249_initial_forces.yaml
    
    1.9 kB
  - RSM0249_phonopy_params.yaml
    
    1.4 MB
  - RSM0254_initial_forces.yaml
    
    2.2 kB
  - RSM0254_phonopy_params.yaml
    
    1.4 MB
  - RSM0260_initial_forces.yaml
    
    1.9 kB
  - RSM0260_phonopy_params.yaml
    
    1.4 MB
  - RSM0268_initial_forces.yaml
    
    1.9 kB
  - RSM0268_phonopy_params.yaml
    
    1.4 MB
  - RSM0274_initial_forces.yaml
    
    2.0 kB
  - RSM0274_phonopy_params.yaml
    
    1.4 MB
  - RSM0280_initial_forces.yaml
    
    2.0 kB
  - RSM0280_phonopy_params.yaml
    
    1.4 MB
  - RSM0292_initial_forces.yaml
    
    1.9 kB
  - RSM0292_phonopy_params.yaml
    
    1.4 MB
  - RSM0299_initial_forces.yaml
    
    2.3 kB
  - RSM0299_phonopy_params.yaml
    
    1.4 MB
  - RSM0301_initial_forces.yaml
    
    2.3 kB
  - RSM0301_phonopy_params.yaml
    
    1.4 MB
  - RSM0304_initial_forces.yaml
    
    2.0 kB
  - RSM0304_phonopy_params.yaml
    
    1.5 MB
  - RSM0306_initial_forces.yaml
    
    2.0 kB
  - RSM0306_phonopy_params.yaml
    
    1.5 MB
  - RSM0313_initial_forces.yaml
    
    2.1 kB
  - RSM0313_phonopy_params.yaml
    
    1.5 MB
  - RSM0317_initial_forces.yaml
    
    2.0 kB
  - RSM0317_phonopy_params.yaml
    
    1.5 MB
  - RSM0321_initial_forces.yaml
    
    2.0 kB
  - RSM0321_phonopy_params.yaml
    
    1.5 MB
  - RSM0329_initial_forces.yaml
    
    2.1 kB
  - RSM0329_phonopy_params.yaml
    
    1.6 MB
  - RSM0332_initial_forces.yaml
    
    2.4 kB
  - RSM0332_phonopy_params.yaml
    
    1.6 MB
  - RSM0337_initial_forces.yaml
    
    2.3 kB
  - RSM0337_phonopy_params.yaml
    
    1.6 MB
  - RSM0373_initial_forces.yaml
    
    2.3 kB
  - RSM0373_phonopy_params.yaml
    
    1.8 MB
  - RSM0388_initial_forces.yaml
    
    2.3 kB
  - RSM0388_phonopy_params.yaml
    
    1.8 MB
  - RSM0391_initial_forces.yaml
    
    2.4 kB
  - RSM0391_phonopy_params.yaml
    
    1.8 MB
  - RSM0402_initial_forces.yaml
    
    2.5 kB
  - RSM0402_phonopy_params.yaml
    
    1.8 MB
  - RSM0420_initial_forces.yaml
    
    2.3 kB
  - RSM0420_phonopy_params.yaml
    
    1.9 MB
  - RSM0423_initial_forces.yaml
    
    2.5 kB
  - RSM0423_phonopy_params.yaml
    
    1.9 MB
  - RSM0424_initial_forces.yaml
    
    2.2 kB
  - RSM0424_phonopy_params.yaml
    
    1.9 MB
  - RSM0430_initial_forces.yaml
    
    2.4 kB
  - RSM0430_phonopy_params.yaml
    
    1.9 MB
  - RSM0431_initial_forces.yaml
    
    2.2 kB
  - RSM0431_phonopy_params.yaml
    
    1.9 MB
  - RSM0447_initial_forces.yaml
    
    2.3 kB
  - RSM0447_phonopy_params.yaml
    
    2.0 MB
  - RSM0456_initial_forces.yaml
    
    2.7 kB
  - RSM0456_phonopy_params.yaml
    
    2.0 MB
  - RSM0466_initial_forces.yaml
    
    2.4 kB
  - RSM0466_phonopy_params.yaml
    
    2.0 MB
  - RSM0478_initial_forces.yaml
    
    2.4 kB
  - RSM0478_phonopy_params.yaml
    
    2.2 MB
  - RSM0480_initial_forces.yaml
    
    2.4 kB
  - RSM0480_phonopy_params.yaml
    
    2.2 MB
  - RSM0485_initial_forces.yaml
    
    2.6 kB
  - RSM0485_phonopy_params.yaml
    
    2.2 MB
  - RSM0491_initial_forces.yaml
    
    2.4 kB
  - RSM0491_phonopy_params.yaml
    
    2.2 MB
  - RSM0492_initial_forces.yaml
    
    2.4 kB
  - RSM0492_phonopy_params.yaml
    
    2.2 MB
  - RSM0495_initial_forces.yaml
    
    2.8 kB
  - RSM0495_phonopy_params.yaml
    
    2.2 MB
  - RSM0500_initial_forces.yaml
    
    2.7 kB
  - RSM0500_phonopy_params.yaml
    
    2.3 MB
  - RSM0516_initial_forces.yaml
    
    2.5 kB
  - RSM0516_phonopy_params.yaml
    
    2.3 MB
  - RSM0531_initial_forces.yaml
    
    2.5 kB
  - RSM0531_phonopy_params.yaml
    
    2.3 MB
  - RSM0533_initial_forces.yaml
    
    2.5 kB
  - RSM0533_phonopy_params.yaml
    
    2.3 MB
  - RSM0535_initial_forces.yaml
    
    2.5 kB
  - RSM0535_phonopy_params.yaml
    
    2.3 MB
  - RSM0544_initial_forces.yaml
    
    2.5 kB
  - RSM0544_phonopy_params.yaml
    
    2.3 MB
  - RSM0566_initial_forces.yaml
    
    2.6 kB
  - RSM0566_phonopy_params.yaml
    
    2.4 MB
  - RSM0574_initial_forces.yaml
    
    2.9 kB
  - RSM0574_phonopy_params.yaml
    
    2.4 MB
  - RSM0622_initial_forces.yaml
    
    2.6 kB
  - RSM0622_phonopy_params.yaml
    
    2.5 MB
  - RSM0644_initial_forces.yaml
    
    2.6 kB
  - RSM0644_phonopy_params.yaml
    
    2.5 MB
  - RSM0660_initial_forces.yaml
    
    2.6 kB
  - RSM0660_phonopy_params.yaml
    
    2.7 MB
  - RSM0676_initial_forces.yaml
    
    3.1 kB
  - RSM0676_phonopy_params.yaml
    
    2.8 MB
  - RSM0703_initial_forces.yaml
    
    2.8 kB
  - RSM0703_phonopy_params.yaml
    
    2.8 MB
  - RSM0740_initial_forces.yaml
    
    3.1 kB
  - RSM0740_phonopy_params.yaml
    
    3.1 MB
  - RSM0777_initial_forces.yaml
    
    3.3 kB
  - RSM0777_phonopy_params.yaml
    
    3.1 MB
  - RSM0788_initial_forces.yaml
    
    3.0 kB
  - RSM0788_phonopy_params.yaml
    
    3.2 MB
  - RSM0814_initial_forces.yaml
    
    3.5 kB
  - RSM0814_phonopy_params.yaml
    
    3.4 MB
  - RSM0848_initial_forces.yaml
    
    3.1 kB
  - RSM0848_phonopy_params.yaml
    
    3.5 MB
  - RSM0854_initial_forces.yaml
    
    3.4 kB
  - RSM0854_phonopy_params.yaml
    
    3.5 MB
  - RSM0860_initial_forces.yaml
    
    3.1 kB
  - RSM0860_phonopy_params.yaml
    
    3.5 MB
  - RSM0868_initial_forces.yaml
    
    3.5 kB
  - RSM0868_phonopy_params.yaml
    
    3.7 MB
  - RSM0885_initial_forces.yaml
    
    3.1 kB
  - RSM0885_phonopy_params.yaml
    
    3.7 MB
  - RSM0927_initial_forces.yaml
    
    3.3 kB
  - RSM0927_phonopy_params.yaml
    
    3.9 MB
  - RSM0967_initial_forces.yaml
    
    3.5 kB
  - RSM0967_phonopy_params.yaml
    
    4.0 MB
  - RSM0992_initial_forces.yaml
    
    3.7 kB
  - RSM0992_phonopy_params.yaml
    
    4.2 MB
  - RSM0998_initial_forces.yaml
    
    3.5 kB
  - RSM0998_phonopy_params.yaml
    
    4.4 MB
  - RSM1042_initial_forces.yaml
    
    4.0 kB
  - RSM1042_phonopy_params.yaml
    
    4.4 MB
  - RSM1064_initial_forces.yaml
    
    3.5 kB
  - RSM1064_phonopy_params.yaml
    
    4.5 MB
  - RSM1072_initial_forces.yaml
    
    4.0 kB
  - RSM1072_phonopy_params.yaml
    
    4.6 MB
  - RSM1099_initial_forces.yaml
    
    3.7 kB
  - RSM1099_phonopy_params.yaml
    
    4.7 MB
  - RSM1107_initial_forces.yaml
    
    3.5 kB
  - RSM1107_phonopy_params.yaml
    
    4.7 MB
  - RSM1111_initial_forces.yaml
    
    3.8 kB
  - RSM1111_phonopy_params.yaml
    
    4.7 MB
  - RSM1142_initial_forces.yaml
    
    3.9 kB
  - RSM1142_phonopy_params.yaml
    
    5.1 MB
  - RSM1162_initial_forces.yaml
    
    3.8 kB
  - RSM1162_phonopy_params.yaml
    
    5.1 MB
  - RSM1175_initial_forces.yaml
    
    3.8 kB
  - RSM1175_phonopy_params.yaml
    
    5.1 MB
  - RSM1208_initial_forces.yaml
    
    3.7 kB
  - RSM1208_phonopy_params.yaml
    
    5.3 MB
  - RSM1213_initial_forces.yaml
    
    4.4 kB
  - RSM1213_phonopy_params.yaml
    
    5.3 MB
  - RSM1250_initial_forces.yaml
    
    3.8 kB
  - RSM1250_phonopy_params.yaml
    
    5.5 MB
  - RSM1289_initial_forces.yaml
    
    4.3 kB
  - RSM1289_phonopy_params.yaml
    
    5.7 MB
  - RSM1330_initial_forces.yaml
    
    4.1 kB
  - RSM1330_phonopy_params.yaml
    
    5.9 MB
  - RSM1386_initial_forces.yaml
    
    4.5 kB
  - RSM1386_phonopy_params.yaml
    
    6.3 MB
  - RSM1440_initial_forces.yaml
    
    4.2 kB
  - RSM1440_phonopy_params.yaml
    
    6.7 MB
  - RSM1511_initial_forces.yaml
    
    4.4 kB
  - RSM1511_phonopy_params.yaml
    
    7.1 MB
  - RSM1532_initial_forces.yaml
    
    4.5 kB
  - RSM1532_phonopy_params.yaml
    
    7.1 MB
  - RSM1533_initial_forces.yaml
    
    4.7 kB
  - RSM1533_phonopy_params.yaml
    
    7.1 MB
  - RSM1544_initial_forces.yaml
    
    4.6 kB
  - RSM1544_phonopy_params.yaml
    
    7.1 MB
  - RSM1572_initial_forces.yaml
    
    4.8 kB
  - RSM1572_phonopy_params.yaml
    
    7.6 MB
  - RSM1618_initial_forces.yaml
    
    4.7 kB
  - RSM1618_phonopy_params.yaml
    
    7.8 MB
  - RSM1667_initial_forces.yaml
    
    4.8 kB
  - RSM1667_phonopy_params.yaml
    
    8.0 MB
  - RSM1709_initial_forces.yaml
    
    4.8 kB
  - RSM1709_phonopy_params.yaml
    
    8.0 MB
  - RSM1751_initial_forces.yaml
    
    4.8 kB
  - RSM1751_phonopy_params.yaml
    
    8.5 MB
  - RSM1804_initial_forces.yaml
    
    4.9 kB
  - RSM1804_phonopy_params.yaml
    
    9.0 MB
  - RSM1815_initial_forces.yaml
    
    5.7 kB
  - RSM1815_phonopy_params.yaml
    
    9.0 MB
  - RSM1823_initial_forces.yaml
    
    5.1 kB
  - RSM1823_phonopy_params.yaml
    
    9.0 MB
  - RSM1831_initial_forces.yaml
    
    5.8 kB
  - RSM1831_phonopy_params.yaml
    
    9.0 MB
  - RSM1848_initial_forces.yaml
    
    4.9 kB
  - RSM1848_phonopy_params.yaml
    
    9.0 MB
  - RSM1852_initial_forces.yaml
    
    5.0 kB
  - RSM1852_phonopy_params.yaml
    
    9.0 MB
  - RSM1853_initial_forces.yaml
    
    4.9 kB
  - RSM1853_phonopy_params.yaml
    
    9.1 MB
  - RSM1854_initial_forces.yaml
    
    5.0 kB
  - RSM1854_phonopy_params.yaml
    
    9.1 MB
  - RSM1862_initial_forces.yaml
    
    5.0 kB
  - RSM1862_phonopy_params.yaml
    
    9.2 MB
  - RSM1864_initial_forces.yaml
    
    5.4 kB
  - RSM1864_phonopy_params.yaml
    
    9.2 MB
  - RSM1865_initial_forces.yaml
    
    5.0 kB
  - RSM1865_phonopy_params.yaml
    
    9.2 MB
  - RSM1868_initial_forces.yaml
    
    5.3 kB
  - RSM1868_phonopy_params.yaml
    
    9.2 MB
  - RSM1869_initial_forces.yaml
    
    5.4 kB
  - RSM1869_phonopy_params.yaml
    
    9.2 MB
  - RSM1870_initial_forces.yaml
    
    5.1 kB
  - RSM1870_phonopy_params.yaml
    
    9.2 MB
  - RSM1871_initial_forces.yaml
    
    5.2 kB
  - RSM1871_phonopy_params.yaml
    
    9.2 MB
  - RSM1873_initial_forces.yaml
    
    5.7 kB
  - RSM1873_phonopy_params.yaml
    
    9.2 MB
  - RSM1876_initial_forces.yaml
    
    5.3 kB
  - RSM1876_phonopy_params.yaml
    
    9.4 MB
  - RSM1877_initial_forces.yaml
    
    5.1 kB
  - RSM1877_phonopy_params.yaml
    
    9.4 MB
  - RSM1878_initial_forces.yaml
    
    5.2 kB
  - RSM1878_phonopy_params.yaml
    
    9.4 MB
  - RSM1883_initial_forces.yaml
    
    5.4 kB
  - RSM1883_phonopy_params.yaml
    
    9.5 MB
  - RSM1885_initial_forces.yaml
    
    4.9 kB
  - RSM1885_phonopy_params.yaml
    
    9.5 MB
  - RSM1886_initial_forces.yaml
    
    5.3 kB
  - RSM1886_phonopy_params.yaml
    
    9.5 MB
  - RSM1887_initial_forces.yaml
    
    6.0 kB
  - RSM1887_phonopy_params.yaml
    
    9.5 MB
  - RSM1889_initial_forces.yaml
    
    5.2 kB
  - RSM1889_phonopy_params.yaml
    
    9.5 MB
  - RWY_initial_forces.yaml
    
    4.5 kB
  - RWY_phonopy_params.yaml
    
    286.3 kB
  - SAS_initial_forces.yaml
    
    3.1 kB
  - SAS_phonopy_params.yaml
    
    330.5 kB
  - VFI_initial_forces.yaml
    
    3.7 kB
  - VFI_phonopy_params.yaml
    
    2.6 MB
  - postprocess.ipynb
    
    57.4 kB
- DFT_site_projected_cp.csv
  
  2.5 MB
- DFT_structures
- DFT_testset.csv
  
  40.3 kB
- DFT_trainset.csv
  
  43.6 kB
- README.txt
  
  496 Bytes
__MACOSX
- ._DFT_calculations
  
  178 Bytes
- DFT_calculations
  - ._.DS_Store
    
    120 Bytes
  - ._DFT_dos
    
    178 Bytes
  - ._DFT_outputs
    
    178 Bytes
  - ._DFT_site_projected_cp.csv
    
    178 Bytes
  - ._DFT_structures
    
    178 Bytes
  - ._DFT_testset.csv
    
    178 Bytes
  - ._DFT_trainset.csv
    
    178 Bytes
  - ._README.txt
    
    178 Bytes
  - DFT_dos
    - ._18150N2_projected_dos.dat
      
      178 Bytes
    - ._LTL_projected_dos.dat
      
      178 Bytes
    - ._RSM0022_total_dos.dat
      
      178 Bytes
    - ._RSM0080_projected_dos.dat
      
      178 Bytes
    - ._RSM0136_projected_dos.dat
      
      178 Bytes
    - ._RSM0150_projected_dos.dat
      
      177 Bytes
    - ._RSM0158_total_dos.dat
      
      178 Bytes
    - ._RSM0161_total_dos.dat
      
      178 Bytes
    - ._RSM0164_projected_dos.dat
      
      178 Bytes
    - ._RSM0178_projected_dos.dat
      
      178 Bytes
    - ._RSM0243_total_dos.dat
      
      178 Bytes
    - ._RSM0254_total_dos.dat
      
      178 Bytes
    - ._RSM0304_total_dos.dat
      
      178 Bytes
    - ._RSM0313_total_dos.dat
      
      178 Bytes
    - ._RSM0317_total_dos.dat
      
      178 Bytes
    - ._RSM0544_total_dos.dat
      
      178 Bytes
    - ._RSM0660_projected_dos.dat
      
      178 Bytes
    - ._RSM0868_total_dos.dat
      
      178 Bytes
    - ._RSM1330_total_dos.dat
      
      178 Bytes
    - ._RSM1667_projected_dos.dat
      
      177 Bytes
    - ._RSM1864_projected_dos.dat
      
      178 Bytes
    - ._RSM1865_total_dos.dat
      
      178 Bytes
    - ._RSM1876_total_dos.dat
      
      178 Bytes
    - ._RSM1878_projected_dos.dat
      
      178 Bytes
  - DFT_outputs
    - ._12022N2_initial_forces.yaml
      
      178 Bytes
    - ._12022N2_phonopy_params.yaml
      
      178 Bytes
    - ._13180N3_initial_forces.yaml
      
      178 Bytes
    - ._13180N3_phonopy_params.yaml
      
      178 Bytes
    - ._13181N3_initial_forces.yaml
      
      178 Bytes
    - ._13181N3_phonopy_params.yaml
      
      178 Bytes
    - ._16050N2_initial_forces.yaml
      
      178 Bytes
    - ._16050N2_phonopy_params.yaml
      
      178 Bytes
    - ._18150N2_initial_forces.yaml
      
      178 Bytes
    - ._18150N2_phonopy_params.yaml
      
      178 Bytes
    - ._19000N3_initial_forces.yaml
      
      178 Bytes
    - ._19000N3_phonopy_params.yaml
      
      178 Bytes
    - ._20560N3_initial_forces.yaml
      
      178 Bytes
    - ._20560N3_phonopy_params.yaml
      
      177 Bytes
    - ._20561N3_initial_forces.yaml
      
      178 Bytes
    - ._20561N3_phonopy_params.yaml
      
      178 Bytes
    - ._21000N2_initial_forces.yaml
      
      178 Bytes
    - ._21000N2_phonopy_params.yaml
      
      177 Bytes
    - ._AFI_initial_forces.yaml
      
      178 Bytes
    - ._AFI_phonopy_params.yaml
      
      178 Bytes
    - ._AFR_initial_forces.yaml
      
      178 Bytes
    - ._AFR_phonopy_params.yaml
      
      178 Bytes
    - ._ITT_initial_forces.yaml
      
      178 Bytes
    - ._ITT_phonopy_params.yaml
      
      178 Bytes
    - ._LTA_initial_forces.yaml
      
      178 Bytes
    - ._LTA_phonopy_params.yaml
      
      178 Bytes
    - ._LTL_initial_forces.yaml
      
      178 Bytes
    - ._LTL_phonopy_params.yaml
      
      178 Bytes
    - ._NPT_initial_forces.yaml
      
      178 Bytes
    - ._NPT_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0004_initial_forces.yaml
      
      178 Bytes
    - ._RSM0004_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0009_initial_forces.yaml
      
      178 Bytes
    - ._RSM0009_phonopy_params.yaml
      
      177 Bytes
    - ._RSM0010_initial_forces.yaml
      
      178 Bytes
    - ._RSM0010_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0011_initial_forces.yaml
      
      178 Bytes
    - ._RSM0011_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0012_initial_forces.yaml
      
      178 Bytes
    - ._RSM0012_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0015_initial_forces.yaml
      
      178 Bytes
    - ._RSM0015_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0019_initial_forces.yaml
      
      178 Bytes
    - ._RSM0019_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0020_initial_forces.yaml
      
      178 Bytes
    - ._RSM0020_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0021_initial_forces.yaml
      
      178 Bytes
    - ._RSM0021_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0022_initial_forces.yaml
      
      178 Bytes
    - ._RSM0022_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0023_initial_forces.yaml
      
      178 Bytes
    - ._RSM0023_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0025_initial_forces.yaml
      
      178 Bytes
    - ._RSM0025_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0030_initial_forces.yaml
      
      178 Bytes
    - ._RSM0030_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0040_initial_forces.yaml
      
      178 Bytes
    - ._RSM0040_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0043_initial_forces.yaml
      
      178 Bytes
    - ._RSM0043_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0044_initial_forces.yaml
      
      178 Bytes
    - ._RSM0044_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0047_initial_forces.yaml
      
      178 Bytes
    - ._RSM0047_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0052_initial_forces.yaml
      
      178 Bytes
    - ._RSM0052_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0055_initial_forces.yaml
      
      178 Bytes
    - ._RSM0055_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0056_initial_forces.yaml
      
      178 Bytes
    - ._RSM0056_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0059_initial_forces.yaml
      
      178 Bytes
    - ._RSM0059_phonopy_params.yaml
      
      177 Bytes
    - ._RSM0060_initial_forces.yaml
      
      178 Bytes
    - ._RSM0060_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0061_initial_forces.yaml
      
      178 Bytes
    - ._RSM0061_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0062_initial_forces.yaml
      
      178 Bytes
    - ._RSM0062_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0064_initial_forces.yaml
      
      178 Bytes
    - ._RSM0064_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0065_initial_forces.yaml
      
      178 Bytes
    - ._RSM0065_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0067_initial_forces.yaml
      
      178 Bytes
    - ._RSM0067_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0068_initial_forces.yaml
      
      178 Bytes
    - ._RSM0068_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0073_initial_forces.yaml
      
      177 Bytes
    - ._RSM0073_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0076_initial_forces.yaml
      
      178 Bytes
    - ._RSM0076_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0077_initial_forces.yaml
      
      178 Bytes
    - ._RSM0077_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0079_initial_forces.yaml
      
      178 Bytes
    - ._RSM0079_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0080_initial_forces.yaml
      
      178 Bytes
    - ._RSM0080_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0081_initial_forces.yaml
      
      178 Bytes
    - ._RSM0081_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0083_initial_forces.yaml
      
      178 Bytes
    - ._RSM0083_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0084_initial_forces.yaml
      
      178 Bytes
    - ._RSM0084_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0085_initial_forces.yaml
      
      178 Bytes
    - ._RSM0085_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0086_initial_forces.yaml
      
      177 Bytes
    - ._RSM0086_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0087_initial_forces.yaml
      
      178 Bytes
    - ._RSM0087_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0088_initial_forces.yaml
      
      178 Bytes
    - ._RSM0088_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0089_initial_forces.yaml
      
      178 Bytes
    - ._RSM0089_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0094_initial_forces.yaml
      
      178 Bytes
    - ._RSM0094_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0097_initial_forces.yaml
      
      178 Bytes
    - ._RSM0097_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0098_initial_forces.yaml
      
      178 Bytes
    - ._RSM0098_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0104_initial_forces.yaml
      
      178 Bytes
    - ._RSM0104_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0108_initial_forces.yaml
      
      178 Bytes
    - ._RSM0108_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0112_initial_forces.yaml
      
      178 Bytes
    - ._RSM0112_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0113_initial_forces.yaml
      
      178 Bytes
    - ._RSM0113_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0114_initial_forces.yaml
      
      178 Bytes
    - ._RSM0114_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0116_initial_forces.yaml
      
      178 Bytes
    - ._RSM0116_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0118_initial_forces.yaml
      
      177 Bytes
    - ._RSM0118_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0122_initial_forces.yaml
      
      178 Bytes
    - ._RSM0122_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0123_initial_forces.yaml
      
      178 Bytes
    - ._RSM0123_phonopy_params.yaml
      
      177 Bytes
    - ._RSM0129_initial_forces.yaml
      
      178 Bytes
    - ._RSM0129_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0134_initial_forces.yaml
      
      178 Bytes
    - ._RSM0134_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0135_initial_forces.yaml
      
      178 Bytes
    - ._RSM0135_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0136_initial_forces.yaml
      
      178 Bytes
    - ._RSM0136_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0138_initial_forces.yaml
      
      176 Bytes
    - ._RSM0138_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0140_initial_forces.yaml
      
      178 Bytes
    - ._RSM0140_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0143_initial_forces.yaml
      
      178 Bytes
    - ._RSM0143_phonopy_params.yaml
      
      178 Bytes
    - ._RSM0147_initial_forces.yaml
      
      177 Bytes
    - ._RSM0147_phonopy_params.yaml
      
      178 Bytes
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DFT_calculations.zip