# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e866e61-54b9-4a64-b778-4d7d8e3b95ae/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 CaSiO3 / P2_1/c (14) / materials id 5733](https://mdr.nims.go.jp/datasets/11475495-e836-4aea-b16a-8d5295d27347)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 O Si Ca   1.0     7.0691275500000001    0.0000000000000000    0.0088341000000000     0.0000000000000000    7.3155319199999997    0.0000000000000000    -1.5167974300000000    0.0000000000000000   15.3069832600000009 O Si Ca  36  12  12Direct   0.0904422300000000  0.0567018500000000  0.6353940400000000   0.9095577700000000  0.5567018500000001  0.8646059600000000   0.9095577700000000  0.9432981499999999  0.3646059600000000   0.0904422300000000  0.4432981500000000  0.1353940400000000   0.0917130700000000  0.6959386800000000  0.6350003500000000   0.9082869300000000  0.1959386800000000  0.8649996500000000   0.9082869300000000  0.3040613200000000  0.3649996500000000   0.0917130700000000  0.8040613200000000  0.1350003500000000   0.2302709400000000  0.3758658000000000  0.6104522200000000   0.7697290600000000  0.8758658000000000  0.8895477800000000   0.7697290600000000  0.6241342000000000  0.3895477800000000   0.2302709400000000  0.1241342000000000  0.1104522200000000   0.8278821300000000  0.8745505600000000  0.7013210900000000   0.1721178700000000  0.3745505600000000  0.7986789100000000   0.2025034400000000  0.8762251900000000  0.7862672100000000   0.1721178700000000  0.1254494400000000  0.2986789100000000   0.2638969700000000  0.6279938899999999  0.4884955700000000   0.7361030300000000  0.1279938900000000  0.0115044300000000   0.7361030300000000  0.3720061100000000  0.5115044300000000   0.2638969700000000  0.8720061100000001  0.9884955700000000   0.2672950300000000  0.1218263000000000  0.4894445700000000   0.7327049700000000  0.6218262999999999  0.0105554300000000   0.7327049700000000  0.8781737000000001  0.5105554299999999   0.2672950300000000  0.3781737000000000  0.9894445700000000   0.4659207500000000  0.3898439900000000  0.1527829500000000   0.5340792500000000  0.8898439900000000  0.3472170500000000   0.5340792500000000  0.6101560100000001  0.8472170500000000   0.4659207500000000  0.1101560100000000  0.6527829500000000   0.4670079300000000  0.8582801000000000  0.1511491200000000   0.5329920699999999  0.3582801000000000  0.3488508800000000   0.5329920699999999  0.1417199000000000  0.8488508800000000   0.4670079300000000  0.6417199000000000  0.6511491200000000   0.2025034400000000  0.6237748100000000  0.2862672100000000   0.7974965600000000  0.1237748100000000  0.2137327900000000   0.7974965600000000  0.3762251900000000  0.7137327900000000   0.8278821300000000  0.6254494400000000  0.2013210900000000   0.0562694900000000  0.8762021500000000  0.6987589400000001   0.9437305100000000  0.3762021500000000  0.8012410599999999   0.9437305100000000  0.1237978500000000  0.3012410600000000   0.0562694900000000  0.6237978500000000  0.1987589400000000   0.2704986800000000  0.5935737300000000  0.5918382000000000   0.7295013200000000  0.0935737300000000  0.9081618000000000   0.7295013200000000  0.4064262700000000  0.4081618000000000   0.2704986800000000  0.9064262700000000  0.0918382000000000   0.2704874700000000  0.1573494200000000  0.5920882900000000   0.7295125300000000  0.6573494200000001  0.9079117100000000   0.7295125300000000  0.8426505800000000  0.4079117100000000   0.2704874700000000  0.3426505800000000  0.0920882900000000   0.5295305800000000  0.8754890200000001  0.7533030900000000   0.4704694200000000  0.3754890200000000  0.7466969100000000   0.4704694200000000  0.1245109800000000  0.2466969100000000   0.5295305800000000  0.6245109799999999  0.2533030900000000   0.7622851100000000  0.6225345000000000  0.6024622200000000   0.2377148900000000  0.1225345000000000  0.8975377800000000   0.2377148900000000  0.3774655000000000  0.3975377800000000   0.7622851100000000  0.8774655000000000  0.1024622200000000   0.7592746900000000  0.1261731500000000  0.6004010700000000   0.2407253100000000  0.6261731500000001  0.8995989300000000   0.2407253100000000  0.8738268499999999  0.3995989300000000   0.7592746900000000  0.3738268500000000  0.1004010700000000vasp-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     3     3     1 0.000 0.000 0.000