# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e5be31bb-ee83-47f3-9ce8-a21ebc60cb65/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 Na2U2O7 / P2_1/m (11) / materials id 674492](https://mdr.nims.go.jp/datasets/b85256d0-e605-4a31-b2cc-48a3242444a1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  56</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 Na U O   1.0     6.4671168400000001    0.0000000000000000   -0.0111166300000000     0.0000000000000000    7.7740537800000000    0.0000000000000000    -2.4125769899999998    0.0000000000000000    6.3957116599999999 Na U O   4   4  14Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.4894847800000000  0.2500000000000000  0.5084319600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5105152200000000  0.7500000000000000  0.4915680400000000   0.9953532500000000  0.7500000000000000  0.9628444800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0046467500000000  0.2500000000000000  0.0371555200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.6891295900000001  0.0216080200000000  0.3975966800000000   0.9856094300000000  0.9553886100000000  0.1802255300000000   0.6949259700000000  0.2500000000000000  0.9313540300000001   0.3050740300000000  0.7500000000000000  0.0686459700000000   0.0143905700000000  0.0446113900000000  0.8197744700000000   0.6891295900000001  0.4783919800000000  0.3975966800000000   0.3108704100000000  0.9783919800000000  0.6024033200000001   0.0441686800000000  0.2500000000000000  0.3849765400000000   0.9856094300000000  0.5446113900000000  0.1802255300000000   0.6886656600000001  0.7500000000000000  0.8674989200000001   0.3113343400000000  0.2500000000000000  0.1325010800000000   0.0143905700000000  0.4553886100000000  0.8197744700000000   0.9558313200000000  0.7500000000000000  0.6150234600000000   0.3108704100000000  0.5216080200000000  0.6024033200000001vasp-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     3     3     3 0.000 0.000 0.000