# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/918335e1-beaa-45b8-baaf-e86c966268bb/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 NaZn2HSe2O7 / Pnma (62) / materials id 758168](https://mdr.nims.go.jp/datasets/eacec41a-a610-4c54-b839-83ed44b49e96)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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/POSCAR-unitcell Na Zn H Se O   1.0    13.2554557600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0458255500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3873210399999998 Na Zn H Se O   4   8   4   8  28Direct   0.2491919800000000  0.2500000000000000  0.1259322000000000   0.2508080200000000  0.7500000000000000  0.6259322000000000   0.7491919800000000  0.2500000000000000  0.3740678000000000   0.7508080200000000  0.7500000000000000  0.8740678000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1131155100000000  0.7500000000000000  0.2859450600000000   0.3868844900000000  0.2500000000000000  0.7859450600000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6131155100000000  0.7500000000000000  0.2140549400000000   0.8868844900000000  0.2500000000000000  0.7140549400000000   0.1596509100000000  0.7500000000000000  0.9699206200000000   0.3403490900000000  0.2500000000000000  0.4699206200000000   0.6596509100000000  0.7500000000000000  0.5300793800000000   0.8403490900000000  0.2500000000000000  0.0300793800000000   0.0267546200000000  0.2500000000000000  0.3828057600000000   0.1685733600000000  0.2500000000000000  0.7735946400000000   0.3314266400000000  0.7500000000000000  0.2735946400000000   0.4732453800000000  0.7500000000000000  0.8828057600000000   0.5267546200000000  0.2500000000000000  0.1171942400000000   0.6685733600000000  0.2500000000000000  0.7264053600000000   0.8314266400000000  0.7500000000000000  0.2264053600000000   0.9732453800000000  0.7500000000000000  0.6171942400000000   0.0159016100000000  0.0277832500000000  0.2531193700000000   0.0159016100000000  0.4722167500000000  0.2531193700000000   0.0896590900000000  0.7500000000000000  0.5287925600000001   0.0992822100000000  0.7500000000000000  0.0374285800000000   0.1088441800000000  0.2500000000000000  0.9599907000000000   0.2456268300000000  0.5399470900000001  0.3009605700000000   0.2456268300000000  0.9600529100000000  0.3009605700000000   0.2543731700000000  0.0399470900000000  0.8009605700000000   0.2543731700000000  0.4600529100000000  0.8009605700000000   0.3911558200000000  0.7500000000000000  0.4599907000000000   0.4007177900000000  0.2500000000000000  0.5374285800000000   0.4103409100000000  0.2500000000000000  0.0287925600000000   0.4840983900000000  0.5277832499999999  0.7531193700000001   0.4840983900000000  0.9722167500000000  0.7531193700000001   0.5159016100000000  0.0277832500000000  0.2468806300000000   0.5159016100000000  0.4722167500000000  0.2468806300000000   0.5896590900000001  0.7500000000000000  0.9712074400000000   0.5992822099999999  0.7500000000000000  0.4625714200000000   0.6088441800000000  0.2500000000000000  0.5400093000000000   0.7456268300000000  0.5399470900000001  0.1990394300000000   0.7456268300000000  0.9600529100000000  0.1990394300000000   0.7543731700000000  0.0399470900000000  0.6990394300000000   0.7543731700000000  0.4600529100000000  0.6990394300000000   0.8911558200000000  0.7500000000000000  0.0400093000000000   0.9007177900000000  0.2500000000000000  0.9625714200000000   0.9103409099999999  0.2500000000000000  0.4712074400000000   0.9840983900000000  0.5277832499999999  0.7468806299999999   0.9840983900000000  0.9722167500000000  0.7468806299999999vasp-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     1     3     2 0.000 0.000 0.000