# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ce03831-0f2a-43ab-ac99-72c42ee033ae/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 NdH3(CO2)3 / R3m (160) / materials id 23837](https://mdr.nims.go.jp/datasets/f79c2bec-9e21-413b-a641-e60e29e06b93)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  27</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   9</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>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 H C O Nd   1.0    10.5712393200000001    0.0000000000000000    0.0000000000000000    -5.2856196600000001    9.1549618000000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.0321009600000002 H C O Nd   9   9  18   3Direct   0.1722937200000000  0.3445874400000000  0.0585298300000000   0.3220792300000000  0.1610396100000000  0.3918631600000000   0.1722937200000000  0.8277062800000000  0.0585298300000000   0.8389603900000000  0.6779207700000001  0.3918631600000000   0.9887458900000000  0.4943729500000000  0.7251965000000000   0.8389603900000000  0.1610396100000000  0.3918631600000000   0.5056270500000000  0.0112541100000000  0.7251965000000000   0.6554125600000000  0.8277062800000000  0.0585298300000000   0.5056270500000000  0.4943729500000000  0.7251965000000000   0.1533922700000000  0.8466077300000000  0.3207465600000000   0.1533922700000000  0.3067845500000000  0.3207465600000000   0.3598821200000000  0.1799410700000000  0.6540798999999999   0.8200589300000000  0.1799410700000000  0.6540798999999999   0.8200589300000000  0.6401178800000000  0.6540798999999999   0.0265487900000000  0.5132744000000000  0.9874132300000000   0.4867256000000000  0.5132744000000000  0.9874132300000000   0.4867256000000000  0.9734512100000000  0.9874132300000000   0.6932154500000001  0.8466077300000000  0.3207465600000000   0.2001423000000000  0.4002845800000000  0.5502165100000000   0.0844833200000000  0.9155166800000000  0.3689545000000000   0.4977000200000000  0.2488500200000000  0.7022878299999999   0.2001423000000000  0.7998577000000000  0.5502165100000000   0.2663820900000000  0.1331910400000000  0.8835498400000000   0.0844833200000000  0.1689666400000000  0.3689545000000000   0.8668089600000000  0.7336179100000000  0.8835498400000000   0.7511499800000000  0.2488500200000000  0.7022878299999999   0.1643666900000000  0.5821833500000000  0.0356211700000000   0.8668089600000000  0.1331910400000000  0.8835498400000000   0.9330487500000000  0.4665243700000000  0.2168831700000000   0.7511499800000000  0.5022999800000000  0.7022878299999999   0.5334756300000000  0.0669512500000000  0.2168831700000000   0.4178166500000000  0.5821833500000000  0.0356211700000000   0.8310333599999999  0.9155166800000000  0.3689545000000000   0.5334756300000000  0.4665243700000000  0.2168831700000000   0.5997154200000000  0.7998577000000000  0.5502165100000000   0.4178166500000000  0.8356333100000000  0.0356211700000000   0.0000000000000000  0.0000000000000000  0.8645577600000001   0.6666666700000000  0.3333333300000000  0.1978910900000000   0.3333333300000000  0.6666666700000000  0.5312244300000000vasp-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     5 0.000 0.000 0.000