# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27752811-f6a2-4ee0-bdc5-24eda7a62a6f/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 SrLi4Ca(SiO4)2 / Pbcm (57) / materials id 555089](https://mdr.nims.go.jp/datasets/291be06e-3545-4b84-85a8-3eda4fcb40d4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>  64</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 = 648.744200     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 Sr Li Ca Si O   1.0     4.9655081000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8966154500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0037289999999999 Sr Li Ca Si O   4  16   4   8  32Direct   0.5573370300000000  0.2688774400000000  0.2500000000000000   0.4426629700000000  0.7311225600000000  0.7500000000000000   0.5573370300000000  0.2311225600000000  0.7500000000000000   0.4426629700000000  0.7688774400000000  0.2500000000000000   0.0187119900000000  0.2238400800000000  0.8723155200000000   0.4601232200000000  0.9957469000000000  0.6275153400000000   0.5398767799999999  0.0042531000000000  0.1275153400000000   0.9812880100000000  0.7238400800000000  0.8723155200000000   0.5398767799999999  0.0042531000000000  0.3724846600000000   0.0187119900000000  0.2761599200000000  0.1276844800000000   0.4601232200000000  0.5042531000000000  0.3724846600000000   0.4601232200000000  0.9957469000000000  0.8724846600000000   0.0187119900000000  0.2238400800000000  0.6276844800000000   0.4601232200000000  0.5042531000000000  0.1275153400000000   0.9812880100000000  0.7238400800000000  0.6276844800000000   0.5398767799999999  0.4957469000000000  0.8724846600000000   0.0187119900000000  0.2761599200000000  0.3723155200000000   0.9812880100000000  0.7761599200000000  0.3723155200000000   0.9812880100000000  0.7761599200000000  0.1276844800000000   0.5398767799999999  0.4957469000000000  0.6275153400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.9752420600000000  0.9754518800000000  0.7500000000000000   0.0247579400000000  0.4754518800000000  0.7500000000000000   0.9752420600000000  0.5245481200000000  0.2500000000000000   0.0247579400000000  0.0245481200000000  0.2500000000000000   0.4803071800000000  0.7500000000000000  0.0000000000000000   0.5196928200000002  0.2500000000000000  0.5000000000000000   0.4803071800000000  0.7500000000000000  0.5000000000000000   0.5196928200000002  0.2500000000000000  0.0000000000000000   0.1655030600000000  0.5459359499999998  0.6546884800000000   0.0822004600000000  0.3106577300000000  0.7500000000000000   0.7146239100000000  0.3351403600000000  0.5741955300000000   0.7146239100000000  0.1648596400000000  0.0741955300000000   0.8344969400000000  0.0459359500000000  0.6546884800000000   0.8344969400000000  0.4540640500000000  0.3453115200000000   0.1655030600000000  0.9540640499999999  0.1546884800000000   0.2853760900000000  0.8351403600000000  0.5741955300000000   0.6781881500000000  0.6488441000000000  0.5610653100000000   0.3018851900000000  0.5004334600000000  0.2500000000000000   0.3018851900000000  0.9995665400000000  0.7500000000000000   0.3218118500000000  0.1488441000000000  0.5610653100000000   0.6781881500000000  0.8511559000000000  0.0610653100000000   0.1655030600000000  0.5459359499999998  0.8453115200000000   0.0822004600000000  0.1893422700000000  0.2500000000000000   0.1655030600000000  0.9540640499999999  0.3453115200000000   0.6781881500000000  0.8511559000000000  0.4389346900000000   0.6981148100000000  0.4995665400000000  0.7500000000000000   0.3218118500000000  0.3511559000000000  0.0610653100000000   0.3218118500000000  0.1488441000000000  0.9389346900000000   0.6981148100000000  0.0004334600000000  0.2500000000000000   0.6781881500000000  0.6488441000000000  0.9389346900000000   0.7146239100000000  0.1648596400000000  0.4258044700000000   0.2853760900000000  0.8351403600000000  0.9258044700000000   0.8344969400000000  0.0459359500000000  0.8453115200000000   0.8344969400000000  0.4540640500000000  0.1546884800000000   0.9177995400000000  0.6893422700000000  0.2500000000000000   0.7146239100000000  0.3351403600000000  0.9258044700000000   0.9177995400000000  0.8106577300000000  0.7500000000000000   0.2853760900000000  0.6648596400000000  0.4258044700000000   0.2853760900000000  0.6648596400000000  0.0741955300000000   0.3218118500000000  0.3511559000000000  0.4389346900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     1 0.000 0.000 0.000