# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a555497-f7bb-4dff-af62-4b6024a157ac/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 NaSr8NdTi10O30 / P-42_1m (113) / materials id 695470](https://mdr.nims.go.jp/datasets/d0cc528c-d913-4427-904d-0dd091c8ccff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   2</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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>    <rc><c>  60</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 Sr Nd Ti O   1.0     5.4748106999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4748106999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   39.0957287600000001 Na Sr Nd Ti O   2  16   2  20  60Direct   0.0000000000000000  0.5000000000000000  0.5491720400000000   0.5000000000000000  0.0000000000000000  0.4508279600000000   0.5000000000000000  0.0000000000000000  0.3512163300000000   0.0000000000000000  0.5000000000000000  0.2508437200000000   0.0000000000000000  0.5000000000000000  0.3508972100000000   0.5000000000000000  0.0000000000000000  0.1505431600000000   0.5000000000000000  0.0000000000000000  0.2509481100000000   0.0000000000000000  0.5000000000000000  0.0501793300000000   0.0000000000000000  0.5000000000000000  0.1505342100000000   0.5000000000000000  0.0000000000000000  0.9498206700000000   0.5000000000000000  0.0000000000000000  0.0501809600000000   0.0000000000000000  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0.7762588400000000  0.3012405200000000   0.0000000000000000  0.0000000000000000  0.1505420100000000   0.0000000000000000  0.0000000000000000  0.2508995300000000   0.7229983900000000  0.2229983900000000  0.1003631900000000   0.2770414500000000  0.2229585500000000  0.2007168200000000   0.2229938500000000  0.2770061500000000  0.1003593100000000   0.7770277400000000  0.2770277300000000  0.2007315200000000   0.5000000000000000  0.5000000000000000  0.0501809200000000   0.5000000000000000  0.5000000000000000  0.1505420100000000   0.2229961300000000  0.7229961300000001  0.0000000800000000   0.7770061500000001  0.7229938499999999  0.1003593100000000   0.7229961300000001  0.7770038700000000  0.9999999200000000   0.2770016100000000  0.7770016100000000  0.1003631900000000   0.0000000000000000  0.0000000000000000  0.9498190800000000   0.0000000000000000  0.0000000000000000  0.0501809200000000   0.7229938499999999  0.2229938500000000  0.8996406900000000   0.2770038700000000  0.2229961300000000  0.9999999200000000   0.2229983900000000  0.2770016100000000  0.8996368100000000   0.7770038700000000  0.2770038700000000  0.0000000800000000   0.5000000000000000  0.5000000000000000  0.8494579900000000   0.5000000000000000  0.5000000000000000  0.9498190800000000   0.2229585500000000  0.7229585500000000  0.7992831800000000   0.7770016100000000  0.7229983900000000  0.8996368100000000   0.7229722700000000  0.7770277400000000  0.7992684800000001   0.2770061500000000  0.7770061500000001  0.8996406900000000   0.0000000000000000  0.0000000000000000  0.7491004700000000   0.0000000000000000  0.0000000000000000  0.8494579900000000   0.7239111400000000  0.2239111400000000  0.6991160100000000   0.2770277300000000  0.2229722600000000  0.7992684800000001   0.2237411600000000  0.2762588400000000  0.6987594800000000   0.7770414500000000  0.2770414500000000  0.7992831800000000   0.5000000000000000  0.5000000000000000  0.6486597100000000   0.5000000000000000  0.5000000000000000  0.7491004700000000   0.2171444700000000  0.7171444700000000  0.5988606100000000   0.7762588400000000  0.7237411600000000  0.6987594800000000   0.7047422900000000  0.7952577199999999  0.5973016900000000   0.2760888600000000  0.7760888600000000  0.6991160100000000   0.0000000000000000  0.0000000000000000  0.6486597100000000   0.2952577100000000  0.2047422800000000  0.5973016900000000   0.7828555300000000  0.2828555300000000  0.5988606100000000vasp-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