# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/98caacaf-8aa2-41b9-b23f-c817d1dd905a/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 NaSr3LaTi5O15 / I-42m (121) / materials id 40830](https://mdr.nims.go.jp/datasets/c6b31d63-72ae-4a93-bde7-c5b1a682c63b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  20</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 La Na O Sr Ti   1.0     5.4653068200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4653068200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   39.0779520299999987 La Na O Sr Ti   4   4  60  12  20Direct   0.5000000000000000  0.5000000000000000  0.2004436200000000   0.0000000000000000  0.0000000000000000  0.2995563800000000   0.0000000000000000  0.0000000000000000  0.7004436199999999   0.5000000000000000  0.5000000000000000  0.7995563800000001   0.0000000000000000  0.0000000000000000  0.2001557300000000   0.5000000000000000  0.5000000000000000  0.2998442700000000   0.5000000000000000  0.5000000000000000  0.7001557300000000   0.0000000000000000  0.0000000000000000  0.7998442700000000   0.0000000000000000  0.5000000000000000  0.2004640000000000   0.7964251500000000  0.2035748500000000  0.2507031300000000   0.7035748500000000  0.7035748500000000  0.2492968700000000   0.5000000000000000  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0.0000000000000000  0.0000000000000000   0.7916815000000000  0.2083185000000000  0.6515392400000000   0.2773498500000000  0.2773498500000000  0.0500692400000000   0.7192531200000001  0.7192531200000001  0.6506395800000000   0.2224498900000000  0.7775501100000000  0.0504289900000000   0.0000000000000000  0.5000000000000000  0.1005813000000000   0.2807468800000000  0.2807468800000000  0.6506395800000000   0.2083185000000000  0.7916815000000000  0.6515392400000000   0.0000000000000000  0.0000000000000000  0.3998738000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.3993503600000000   0.0000000000000000  0.0000000000000000  0.6001262000000001   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.6006496400000000   0.5000000000000000  0.5000000000000000  0.8998737999999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.8993503600000000   0.5000000000000000  0.5000000000000000  0.1001262000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1006496400000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.4497264400000000   0.0000000000000000  0.5000000000000000  0.3490577900000000   0.5000000000000000  0.0000000000000000  0.5502735599999999   0.5000000000000000  0.0000000000000000  0.4497264400000000   0.5000000000000000  0.0000000000000000  0.3490577900000000   0.5000000000000000  0.0000000000000000  0.1509422100000000   0.0000000000000000  0.5000000000000000  0.5502735599999999   0.0000000000000000  0.5000000000000000  0.1509422100000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.9497264399999999   0.5000000000000000  0.0000000000000000  0.8490577900000000   0.0000000000000000  0.5000000000000000  0.0502735600000000   0.0000000000000000  0.5000000000000000  0.9497264399999999   0.0000000000000000  0.5000000000000000  0.8490577900000000   0.0000000000000000  0.5000000000000000  0.6509422100000000   0.5000000000000000  0.0000000000000000  0.0502735600000000   0.5000000000000000  0.0000000000000000  0.6509422100000000vasp-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     4     4     1 0.000 0.000 0.000