# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ad8f9d1-928b-45b7-8651-b296c9793057/download)
## Creator
[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)
## Rights
Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)
## Other metadata
[Ab-initio phonon calculation for NdP5O14 / Pmna (53) / materials id 560681](https://mdr.nims.go.jp/datasets/e9b342fa-3cbb-419a-b89c-13120351ac8f)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 4Nd 144.24000000 11.00000000 PAW_PBE Nd_3 06Sep2000 20P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 56O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Nd P O 1.0 13.0799596999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.8370992299999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.0451843499999995 Nd P O 4 20 56Direct 0.0000000000000000 0.2767226700000000 0.6902137400000000 0.5000000000000000 0.2767226700000000 0.8097862600000000 0.0000000000000000 0.7232773299999999 0.3097862600000000 0.5000000000000000 0.7232773299999999 0.1902137400000000 0.8358670200000000 0.7631977000000000 0.9500879100000000 0.6735012899999999 0.0000000000000000 0.0000000000000000 0.8358670200000000 0.2368023000000000 0.0499120900000000 0.3358670200000000 0.2368023000000000 0.4500879100000000 0.6641329800000000 0.2368023000000000 0.4500879100000000 0.0000000000000000 0.6842687500000000 0.7443862999999999 0.2972500400000000 0.5000000000000000 0.0000000000000000 0.1641329800000000 0.7631977000000000 0.9500879100000000 0.7972500400000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.3157312500000000 0.2443863000000000 0.1735012900000000 0.0000000000000000 0.5000000000000000 0.6641329800000000 0.7631977000000000 0.5499120900000001 0.3358670200000000 0.7631977000000000 0.5499120900000001 0.5000000000000000 0.6842687500000000 0.7556137000000001 0.3264987100000000 0.0000000000000000 0.0000000000000000 0.2027499600000000 0.5000000000000000 0.5000000000000000 0.7027499600000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.3157312500000000 0.2556137000000000 0.8264987100000000 0.0000000000000000 0.5000000000000000 0.1641329800000000 0.2368023000000000 0.0499120900000000 0.1187069200000000 0.0819396200000000 0.6191538200000000 0.1491980500000000 0.5880281500000000 0.3838736300000000 0.0000000000000000 0.4694834000000000 0.1882976900000000 0.5000000000000000 0.5305166000000000 0.6882976900000000 0.5000000000000000 0.7101301900000000 0.9175628300000001 0.5000000000000000 0.2898698100000000 0.0824371700000000 0.2463155300000000 0.8878026200000000 0.9171069700000000 0.8877993400000000 0.2275281000000000 0.9057153400000000 0.7180059000000000 0.6086303800000000 0.5870964000000001 0.8812930800000001 0.9180603800000000 0.3808461800000000 0.3877993400000000 0.2275281000000000 0.5942846600000000 0.0000000000000000 0.2898698100000000 0.4175628300000000 0.7536844700000001 0.8878026200000000 0.9171069700000000 0.8508019500000000 0.5880281500000000 0.3838736300000000 0.2180059000000000 0.6086303800000000 0.9129036000000000 0.6491980500000001 0.5880281500000000 0.1161263700000000 0.6187069199999999 0.9180603800000000 0.1191538200000000 0.6491980500000001 0.4119718500000000 0.8838736300000000 0.7463155299999999 0.1121973800000000 0.4171069700000000 0.1491980500000000 0.4119718500000000 0.6161263699999999 0.7180059000000000 0.3913696200000000 0.4129036000000000 0.7819941000000000 0.6086303800000000 0.9129036000000000 0.0940509900000000 0.7847931700000000 0.8104408100000000 0.2819941000000000 0.6086303800000000 0.5870964000000001 0.1122006600000000 0.2275281000000000 0.9057153400000000 0.0940509900000000 0.2152068300000000 0.1895591900000000 0.2180059000000000 0.3913696200000000 0.0870964000000000 0.3877993400000000 0.7724719000000000 0.4057153400000000 0.9059490100000001 0.7847931700000000 0.8104408100000000 0.1187069200000000 0.9180603800000000 0.3808461800000000 0.1122006600000000 0.7724719000000000 0.0942846600000000 0.3812930800000000 0.9180603800000000 0.1191538200000000 0.7536844700000001 0.1121973800000000 0.0828930300000000 0.2536844700000000 0.8878026200000000 0.5828930299999999 0.4059490100000000 0.2152068300000000 0.3104408100000000 0.2536844700000000 0.1121973800000000 0.4171069700000000 0.6187069199999999 0.0819396200000000 0.8808461800000000 0.5940509899999999 0.2152068300000000 0.3104408100000000 0.6122006600000001 0.7724719000000000 0.4057153400000000 0.4059490100000000 0.7847931700000000 0.6895591900000000 0.2819941000000000 0.3913696200000000 0.4129036000000000 0.2463155300000000 0.1121973800000000 0.0828930300000000 0.9059490100000001 0.2152068300000000 0.1895591900000000 0.7819941000000000 0.3913696200000000 0.0870964000000000 0.8508019500000000 0.4119718500000000 0.6161263699999999 0.0000000000000000 0.5305166000000000 0.8117023100000000 0.5940509899999999 0.7847931700000000 0.6895591900000000 0.7463155299999999 0.8878026200000000 0.5828930299999999 0.5000000000000000 0.4694834000000000 0.3117023100000000 0.3812930800000000 0.0819396200000000 0.8808461800000000 0.3508019500000000 0.4119718500000000 0.8838736300000000 0.3508019500000000 0.5880281500000000 0.1161263700000000 0.6122006600000001 0.2275281000000000 0.5942846600000000 0.0000000000000000 0.7101301900000000 0.5824371699999999 0.8877993400000000 0.7724719000000000 0.0942846600000000 0.8812930800000001 0.0819396200000000 0.6191538200000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000