# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/560f0d3f-6de7-40aa-bc5b-a36a2a6042b4/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 Nd3U(ClO2)3 / P6_3/m (176) / materials id 558533](https://mdr.nims.go.jp/datasets/73b3494d-8573-498f-a46c-c0c23e9583f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   4</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Nd U Cl O   1.0     9.3008708200000001    0.0000000000000000    0.0000000000000000    -4.6504354100000000    8.0547904100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5059310600000000 Nd U Cl O   6   2   6  12Direct   0.5957630300000001  0.9078086400000001  0.7500000000000000   0.4042369700000000  0.0921913600000000  0.2500000000000000   0.0921913600000000  0.6879543900000000  0.7500000000000000   0.3120456100000000  0.4042369700000000  0.7500000000000000   0.6879543900000000  0.5957630300000001  0.2500000000000000   0.9078086400000001  0.3120456100000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.1882127900000000  0.2480341800000000  0.2500000000000000   0.9401786200000000  0.1882127900000000  0.7500000000000000   0.2480341800000000  0.0598213800000000  0.7500000000000000   0.0598213800000000  0.8117872100000000  0.2500000000000000   0.7519658200000000  0.9401786200000000  0.2500000000000000   0.8117872100000000  0.7519658200000000  0.7500000000000000   0.6355412600000000  0.1500040400000000  0.5040097500000000   0.1500040400000000  0.5144627800000000  0.0040097500000000   0.5144627800000000  0.3644587400000000  0.9959902500000000   0.8499959600000000  0.4855372200000000  0.9959902500000000   0.3644587400000000  0.8499959600000000  0.0040097500000000   0.4855372200000000  0.6355412600000000  0.4959902500000000   0.3644587400000000  0.8499959600000000  0.4959902500000000   0.4855372200000000  0.6355412600000000  0.0040097500000000   0.8499959600000000  0.4855372200000000  0.5040097500000000   0.1500040400000000  0.5144627800000000  0.4959902500000000   0.5144627800000000  0.3644587400000000  0.5040097500000000   0.6355412600000000  0.1500040400000000  0.9959902500000000vasp-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     4 0.000 0.000 0.000