# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cfb76109-7f5d-4ff1-ada8-25ad757caf42/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 NaSr2NdTi4O12 / P-42m (111) / materials id 695514](https://mdr.nims.go.jp/datasets/40d4b317-bc38-400d-bfef-ca5cf58287d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   3</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  36</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     5.4370102300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4370102300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.4395287900000007 Na Sr Nd Ti O   3   6   3  12  36Direct   0.5000000000000000  0.5000000000000000  0.8348859500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.1651140500000000   0.5000000000000000  0.5000000000000000  0.3318399600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3322930800000000   0.5000000000000000  0.5000000000000000  0.6681600400000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.6677069200000000   0.0000000000000000  0.0000000000000000  0.8344709200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1655290800000000   0.5000000000000000  0.0000000000000000  0.0824988200000000   0.5000000000000000  0.0000000000000000  0.9175011800000000   0.0000000000000000  0.5000000000000000  0.0824988200000000   0.0000000000000000  0.5000000000000000  0.9175011800000000   0.5000000000000000  0.0000000000000000  0.4158567700000000   0.5000000000000000  0.0000000000000000  0.2472894100000000   0.0000000000000000  0.5000000000000000  0.5841432300000000   0.0000000000000000  0.5000000000000000  0.4158567700000000   0.0000000000000000  0.5000000000000000  0.2472894100000000   0.5000000000000000  0.0000000000000000  0.7527105900000000   0.5000000000000000  0.0000000000000000  0.5841432300000000   0.0000000000000000  0.5000000000000000  0.7527105900000000   0.0000000000000000  0.5000000000000000  0.8350346399999999   0.1972128300000000  0.1972128300000000  0.9148732600000000   0.3025332000000000  0.6974667999999999  0.9200003800000001   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.8350346399999999   0.6974667999999999  0.6974667999999999  0.0799996200000000   0.6974667999999999  0.3025332000000000  0.9200003800000001   0.8027871700000000  0.1972128300000000  0.0851267400000000   0.8027871700000000  0.8027871700000000  0.9148732600000000   0.0000000000000000  0.5000000000000000  0.1649653600000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2026414600000000  0.2026414600000000  0.2455676900000000   0.1972128300000000  0.8027871700000000  0.0851267400000000   0.2857078800000000  0.7142921200000000  0.2481378600000000   0.3025332000000000  0.3025332000000000  0.0799996200000000   0.5000000000000000  0.0000000000000000  0.3316331100000000   0.5000000000000000  0.0000000000000000  0.1649653600000000   0.7197008600000000  0.7197008600000000  0.4156115500000000   0.7142921200000000  0.2857078800000000  0.2481378600000000   0.7801565800000000  0.2198434200000000  0.4162129300000000   0.7973585400000001  0.7973585400000001  0.2455676900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.3316331100000000   0.2198434200000000  0.2198434200000000  0.5837870700000001   0.2198434200000000  0.7801565800000000  0.4162129300000000   0.2802991400000000  0.7197008600000000  0.5843884500000001   0.2802991400000000  0.2802991400000000  0.4156115500000000   0.5000000000000000  0.0000000000000000  0.6683668899999999   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7142921200000000  0.7142921200000000  0.7518621400000001   0.7197008600000000  0.2802991400000000  0.5843884500000001   0.7973585400000001  0.2026414600000000  0.7544323100000000   0.7801565800000000  0.7801565800000000  0.5837870700000001   0.0000000000000000  0.5000000000000000  0.6683668899999999   0.2026414600000000  0.7973585400000001  0.7544323100000000   0.2857078800000000  0.2857078800000000  0.7518621400000001vasp-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