# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/61ba171b-6267-4480-8a98-b189b0af86df/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 Na2ZrSiO5 / P2_1/c (14) / materials id 556709](https://mdr.nims.go.jp/datasets/3a434f1a-5ec1-411f-84f1-a203550f7612)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</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 Zr Si O   1.0    13.8749833099999993    0.0000000000000000    0.0035187200000000     0.0000000000000000    5.4699005999999999    0.0000000000000000    -6.7075552500000004    0.0000000000000000   11.9462151500000004 Na Zr Si O  16   8   8  40Direct   0.0763154400000000  0.7344569800000000  0.1463641900000000   0.8202519900000000  0.7385977300000000  0.6717288600000000   0.8202519900000000  0.7614022700000000  0.1717288600000000   0.4218177900000000  0.2346454100000000  0.0684507000000000   0.1797480100000000  0.2385977300000000  0.8282711400000000   0.3194392000000000  0.7566277100000001  0.6490537000000001   0.3194392000000000  0.7433722899999999  0.1490537000000000   0.0763154400000000  0.7655430200000000  0.6463641900000000   0.4218177900000000  0.2653545900000000  0.5684507000000000   0.5781822100000000  0.7653545900000001  0.9315493000000000   0.6805608000000001  0.2566277100000000  0.8509462999999999   0.9236845600000000  0.2655430200000000  0.8536358100000000   0.5781822100000000  0.7346454099999999  0.4315493000000000   0.1797480100000000  0.2614022700000000  0.3282711400000000   0.9236845600000000  0.2344569800000000  0.3536358100000000   0.6805608000000001  0.2433722900000000  0.3509463000000000   0.0650254200000000  0.7357068099999999  0.8721573900000000   0.9349745800000000  0.2642931900000000  0.1278426100000000   0.4350296900000000  0.2617021700000000  0.3067562700000000   0.5649703100000000  0.7617021700000000  0.1932437300000000   0.0650254200000000  0.7642931900000001  0.3721573900000000   0.5649703100000000  0.7382978300000000  0.6932437300000001   0.4350296900000000  0.2382978300000000  0.8067562699999999   0.9349745800000000  0.2357068100000000  0.6278426100000001   0.8409898200000000  0.7196717100000001  0.4332023600000000   0.3405767600000000  0.7771687600000000  0.4082861700000000   0.6594232400000000  0.2771687600000000  0.0917138300000000   0.1590101800000000  0.2803282900000000  0.5667976400000000   0.3405767600000000  0.7228312400000000  0.9082861700000000   0.6594232400000000  0.2228312400000000  0.5917138300000000   0.1590101800000000  0.2196717100000000  0.0667976400000000   0.8409898200000000  0.7803282900000000  0.9332023600000000   0.2921097500000000  0.2506426900000000  0.6508580600000000   0.2921097500000000  0.2493573100000000  0.1508580600000000   0.3580250900000000  0.4316752500000000  0.8885866800000000   0.5883615000000000  0.2860098100000000  0.4576551500000000   0.8769303200000000  0.6001625100000000  0.0406668300000000   0.9112864300000000  0.7990032600000000  0.3705137300000000   0.5883615000000000  0.2139901900000000  0.9576551500000000   0.4116385000000000  0.7139901900000001  0.5423448500000000   0.6175461000000000  0.4020380600000000  0.6586331500000000   0.1230696800000000  0.1001625100000000  0.4593331700000000   0.1230696800000000  0.3998374900000000  0.9593331700000000   0.0022169500000000  0.0248765400000000  0.7696978100000000   0.7078902499999999  0.7493573099999999  0.3491419400000000   0.9112864300000000  0.7009967400000000  0.8705137300000000   0.8650903100000000  0.4293149900000000  0.4709253800000000   0.9977830500000000  0.9751234600000001  0.2303021900000000   0.8769303200000000  0.8998374900000000  0.5406668299999999   0.1349096900000000  0.5706850100000000  0.5290746200000001   0.0022169500000000  0.4751234600000000  0.2696978100000000   0.5072137799999998  0.0329177400000000  0.7352548700000000   0.4116385000000000  0.7860098100000000  0.0423448500000000   0.7078902499999999  0.7506426900000001  0.8491419400000000   0.6419749100000001  0.5683247499999999  0.1114133200000000   0.3824539000000000  0.5979619400000000  0.3413668500000000   0.4927862200000000  0.9670822600000000  0.2647451300000000   0.0887135700000000  0.2009967400000000  0.6294862700000000   0.3824539000000000  0.9020380600000000  0.8413668500000000   0.2087881400000000  0.7769878299999999  0.8608902100000000   0.0887135700000000  0.2990032600000000  0.1294862700000000   0.1349096900000000  0.9293149900000000  0.0290746200000000   0.5072137799999998  0.4670822600000000  0.2352548700000000   0.6175461000000000  0.0979619400000000  0.1586331500000000   0.4927862200000000  0.5329177400000000  0.7647451300000000   0.6419749100000001  0.9316752500000000  0.6114133200000000   0.7912118600000000  0.2230121700000000  0.1391097900000000   0.3580250900000000  0.0683247500000000  0.3885866800000000   0.9977830500000000  0.5248765399999999  0.7303021900000000   0.7912118600000000  0.2769878300000000  0.6391097900000000   0.8650903100000000  0.0706850100000000  0.9709253799999999   0.2087881400000000  0.7230121700000001  0.3608902100000000vasp-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     4     2 0.000 0.000 0.000