# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a46af04-8803-4c6c-b39f-b647992cb33d/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 NaSr3NdTi5O15 / I-42m (121) / materials id 703275](https://mdr.nims.go.jp/datasets/dc59a419-aad0-4463-bf43-23f660bd0fbf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   4</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     5.4502493000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4502493000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   39.0733809099999974 Na Sr Nd Ti O   4  12   4  20  60Direct   0.0000000000000000  0.0000000000000000  0.2006170300000000   0.5000000000000000  0.5000000000000000  0.2993829700000000   0.5000000000000000  0.5000000000000000  0.7006170300000000   0.0000000000000000  0.0000000000000000  0.7993829700000000   0.5000000000000000  0.5000000000000000  0.3993043900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3995926500000000   0.5000000000000000  0.5000000000000000  0.6006956100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.6004073500000000   0.0000000000000000  0.0000000000000000  0.8993043900000000   0.5000000000000000  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0.0000000000000000  0.5000000000000000  0.2006274600000000   0.7966006900000000  0.7966006900000000  0.3476450700000000   0.8026507200000000  0.1973492800000000  0.2515215800000000   0.7153252299999999  0.2846747700000000  0.3491867300000000   0.6973492800000001  0.6973492800000001  0.2484784200000000   0.5000000000000000  0.0000000000000000  0.3991825600000000   0.5000000000000000  0.0000000000000000  0.2993725400000000   0.2788875100000000  0.2788875100000000  0.4494669600000000   0.2846747700000000  0.7153252299999999  0.3491867300000000   0.2212708500000000  0.7787291500000000  0.4498330200000000   0.2033993100000000  0.2033993100000000  0.3476450700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.3991825600000000   0.7787291500000000  0.7787291500000000  0.5501669800000000   0.7787291500000000  0.2212708500000000  0.4498330200000000   0.7211124900000000  0.2788875100000000  0.5505330399999999   0.7211124900000000  0.7211124900000000  0.4494669600000000   0.5000000000000000  0.0000000000000000  0.6008174399999999   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7846747700000000  0.7846747700000000  0.1508132700000000   0.2788875100000000  0.7211124900000000  0.5505330399999999   0.7033993100000000  0.2966006900000000  0.1523549300000000   0.2212708500000000  0.2212708500000000  0.5501669800000000   0.0000000000000000  0.5000000000000000  0.6008174399999999   0.2966006900000000  0.7033993100000000  0.1523549300000000   0.2153252300000000  0.2153252300000000  0.1508132700000000   0.0000000000000000  0.5000000000000000  0.7006274600000000   0.8026507200000000  0.8026507200000000  0.7484784200000000   0.6973492800000001  0.3026507200000000  0.7515215800000000   0.5000000000000000  0.0000000000000000  0.7993725400000000   0.5000000000000000  0.0000000000000000  0.7006274600000000   0.2966006900000000  0.2966006900000000  0.8476450700000000   0.3026507200000000  0.6973492800000001  0.7515215800000000   0.2153252300000000  0.7846747700000000  0.8491867300000000   0.1973492800000000  0.1973492800000000  0.7484784200000000   0.0000000000000000  0.5000000000000000  0.8991825600000000   0.0000000000000000  0.5000000000000000  0.7993725400000000   0.7788875100000000  0.7788875100000000  0.9494669600000000   0.7846747700000000  0.2153252300000000  0.8491867300000000   0.7212708500000000  0.2787291500000000  0.9498330200000000   0.7033993100000000  0.7033993100000000  0.8476450700000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.8991825600000000   0.2787291500000000  0.2787291500000000  0.0501669800000000   0.2787291500000000  0.7212708500000000  0.9498330200000000   0.2211124900000000  0.7788875100000000  0.0505330400000000   0.2211124900000000  0.2211124900000000  0.9494669600000000   0.0000000000000000  0.5000000000000000  0.1008174400000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2846747700000000  0.2846747700000000  0.6508132700000000   0.7788875100000000  0.2211124900000000  0.0505330400000000   0.2033993100000000  0.7966006900000000  0.6523549300000000   0.7212708500000000  0.7212708500000000  0.0501669800000000   0.5000000000000000  0.0000000000000000  0.1008174400000000   0.7966006900000000  0.2033993100000000  0.6523549300000000   0.7153252299999999  0.7153252299999999  0.6508132700000000vasp-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