# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfb22b79-e17d-42c1-913d-352b46b42d21/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 KNaZrSi3H4O11 / Pna2_1 (33) / materials id 773906](https://mdr.nims.go.jp/datasets/d9b70109-c8be-48a7-9d98-63d0e63fe8fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  44</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 K Na Zr Si H O   1.0    13.0246340600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7501744300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8059841500000005 K Na Zr Si H O   4   4   4  12  16  44Direct   0.3522739100000000  0.9118447000000000  0.2516427900000000   0.8522739100000000  0.5881552999999999  0.2516427900000000   0.1477260900000000  0.4118447000000000  0.7516427900000000   0.6477260899999999  0.0881553000000000  0.7516427900000000   0.1102235900000000  0.8223181800000000  0.4989810600000000   0.6102235899999999  0.6776818200000000  0.4989810600000000   0.3897764100000000  0.3223181800000000  0.9989810600000000   0.8897764100000000  0.1776818200000000  0.9989810600000000   0.0537824300000000  0.1468772500000000  0.2494227300000000   0.5537824300000000  0.3531227500000000  0.2494227300000000   0.4462175700000000  0.6468772500000000  0.7494227300000000   0.9462175700000000  0.8531227500000000  0.7494227300000000   0.1109453800000000  0.6452659300000000  0.2130242900000000   0.6109453800000000  0.8547340700000000  0.2130242900000000   0.7879818000000001  0.1137216100000000  0.2800944500000000   0.2879818000000000  0.3862783900000000  0.2800944500000000   0.4161743800000000  0.3893764800000000  0.4976718200000000   0.9161743800000000  0.1106235200000000  0.4976718200000000   0.3890546200000000  0.1452659300000000  0.7130242900000000   0.8890546200000000  0.3547340700000000  0.7130242900000000   0.2120182000000000  0.8862783900000000  0.7800944500000000   0.7120181999999999  0.6137216100000000  0.7800944500000000   0.0838256200000000  0.8893764800000000  0.9976718200000000   0.5838256200000000  0.6106235200000000  0.9976718200000000   0.1630318200000000  0.2624411500000000  0.0168057000000000   0.6630318200000000  0.2375588500000000  0.0168057000000000   0.1778843000000000  0.4921651700000000  0.0135546500000000   0.6778843000000000  0.0078348300000000  0.0135546500000000   0.1963546200000000  0.4477412600000000  0.4830843900000000   0.6963546199999999  0.0522587400000000  0.4830843900000000   0.0828881200000000  0.3691246300000000  0.4823610300000000   0.5828881200000000  0.1308753700000000  0.4823610300000000   0.3369681800000000  0.7624411500000000  0.5168056999999999   0.8369681800000000  0.7375588500000000  0.5168056999999999   0.3221157000000000  0.9921651700000000  0.5135546500000000   0.8221157000000000  0.5078348300000000  0.5135546500000000   0.3036453800000000  0.9477412600000000  0.9830843900000000   0.8036453800000000  0.5522587400000001  0.9830843900000000   0.9171118800000000  0.6308753700000000  0.9823610300000000   0.4171118800000000  0.8691246300000000  0.9823610300000000   0.3726214700000000  0.9738058100000000  0.0158850300000000   0.8726214700000000  0.5261941900000000  0.0158850300000000   0.0714205900000000  0.0860060100000000  0.0754305700000000   0.5714205900000000  0.4139939900000000  0.0754305700000000   0.1105215400000000  0.6934224200000000  0.0751792600000000   0.6105215399999999  0.8065775800000000  0.0751792600000000   0.3954146700000000  0.3600150400000000  0.2136918900000000   0.8954146700000000  0.1399849600000000  0.2136918900000000   0.0422602200000000  0.4505490600000000  0.2346256000000000   0.5422602200000000  0.0494509400000000  0.2346256000000000   0.2320208000000000  0.5941623400000000  0.2415123100000000   0.7320208000000000  0.9058376600000000  0.2415123100000000   0.2092584300000000  0.2019515500000000  0.2687242700000000   0.7092584300000000  0.2980484500000000  0.2687242700000000   0.0740849000000000  0.8412830600000000  0.2801219300000000   0.5740849000000000  0.6587169399999999  0.2801219300000000   0.3143660100000000  0.4186785900000000  0.4166305500000000   0.8143660100000000  0.0813214100000000  0.4166305500000000   0.0177640800000000  0.1557369700000000  0.4227107600000000   0.5177640800000001  0.3442630300000000  0.4227107600000000   0.2922108200000000  0.8673156600000000  0.4838488300000000   0.7922108200000000  0.6326843400000000  0.4838488300000000   0.1273785300000000  0.4738058100000000  0.5158850300000000   0.6273785300000000  0.0261941900000000  0.5158850300000000   0.4285794100000000  0.5860060100000000  0.5754305700000000   0.9285794100000000  0.9139939900000000  0.5754305700000000   0.3894784600000000  0.1934224200000000  0.5751792600000001   0.8894784600000000  0.3065775800000000  0.5751792600000001   0.1045853300000000  0.8600150400000000  0.7136918900000000   0.6045853299999999  0.6399849600000000  0.7136918900000000   0.9577397800000000  0.5494509400000001  0.7346256000000000   0.4577397800000000  0.9505490599999999  0.7346256000000000   0.2679792000000000  0.0941623400000000  0.7415123100000001   0.7679792000000000  0.4058376600000000  0.7415123100000001   0.2907415700000000  0.7019515500000000  0.7687242700000000   0.7907415700000000  0.7980484500000000  0.7687242700000000   0.4259151000000000  0.3412830600000000  0.7801219300000000   0.9259151000000000  0.1587169400000000  0.7801219300000000   0.1856339900000000  0.9186785900000000  0.9166305500000000   0.6856339900000000  0.5813214099999999  0.9166305500000000   0.9822359200000000  0.8442630300000000  0.9227107600000000   0.4822359200000000  0.6557369700000000  0.9227107600000000   0.2077891800000000  0.3673156600000000  0.9838488300000000   0.7077891800000000  0.1326843400000000  0.9838488300000000vasp-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     3     2 0.000 0.000 0.000