# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b1b8737-4134-4052-8555-fd494ce03694/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 SrSiO3 / C2/c (15) / materials id 3978](https://mdr.nims.go.jp/datasets/a4296baf-d08c-4f97-901a-c9885130cb41)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Sr   1.0    12.3239523500000008    0.0000000000000000   -0.0047582000000000     0.0000000000000000    7.1374158699999999    0.0000000000000000    -4.0077942100000001    0.0000000000000000   10.1135590799999999 O Si Sr  36  12  12Direct   0.0000000000000000  0.6336830000000000  0.7500000000000000   0.0000000000000000  0.3663170000000000  0.2500000000000000   0.0477287900000000  0.0644461800000000  0.8909018800000000   0.9522712100000000  0.0644461800000000  0.6090981200000001   0.9522712100000000  0.9355538200000000  0.1090981200000000   0.0477287900000000  0.9355538200000000  0.3909018800000000   0.1078899900000000  0.3092747200000000  0.7483140800000000   0.8921100100000000  0.3092747200000000  0.7516859200000000   0.8921100100000000  0.6907252800000000  0.2516859200000000   0.1078899900000000  0.6907252800000000  0.2483140800000000   0.2233689300000000  0.5945801500000000  0.8864815500000000   0.7766310700000000  0.5945801500000000  0.6135184499999999   0.1270243700000000  0.4074422300000000  0.1035782200000000   0.8729756300000000  0.4074422300000000  0.3964217800000000   0.8729756300000000  0.5925577700000000  0.8964217800000001   0.1270243700000000  0.5925577700000000  0.6035782199999999   0.2233689300000000  0.4054198500000000  0.3864815500000000   0.7766310700000000  0.4054198500000000  0.1135184500000000   0.5000000000000000  0.1336830000000000  0.7500000000000000   0.5000000000000000  0.8663170000000000  0.2500000000000000   0.5477287900000001  0.5644461800000000  0.8909018800000000   0.4522712100000000  0.5644461800000000  0.6090981200000001   0.4522712100000000  0.4355538200000000  0.1090981200000000   0.5477287900000001  0.4355538200000000  0.3909018800000000   0.6078899900000000  0.8092747200000000  0.7483140800000000   0.3921100100000000  0.8092747200000000  0.7516859200000000   0.3921100100000000  0.1907252800000000  0.2516859200000000   0.6078899900000000  0.1907252800000000  0.2483140800000000   0.7233689300000000  0.0945801500000000  0.8864815500000000   0.2766310700000000  0.0945801500000000  0.6135184499999999   0.6270243700000000  0.9074422300000000  0.1035782200000000   0.3729756300000000  0.9074422300000000  0.3964217800000000   0.3729756300000000  0.0925577700000000  0.8964217800000001   0.6270243700000000  0.0925577700000000  0.6035782199999999   0.7233689300000000  0.9054198500000000  0.3864815500000000   0.2766310700000000  0.9054198500000000  0.1135184500000000   0.0000000000000000  0.1669637800000000  0.7500000000000000   0.0000000000000000  0.8330362200000000  0.2500000000000000   0.1246280300000000  0.5427308100000000  0.7464318500000000   0.8753719700000000  0.5427308100000000  0.7535681500000000   0.8753719700000000  0.4572691900000000  0.2535681500000000   0.1246280300000000  0.4572691900000000  0.2464318500000000   0.5000000000000000  0.6669637800000000  0.7500000000000000   0.5000000000000000  0.3330362200000000  0.2500000000000000   0.6246280300000000  0.0427308100000000  0.7464318500000000   0.3753719700000000  0.0427308100000000  0.7535681500000000   0.3753719700000000  0.9572691900000000  0.2535681500000000   0.6246280300000000  0.9572691900000000  0.2464318500000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0865701900000000  0.7587355099999999  0.9991837400000000   0.9134298100000000  0.7587355099999999  0.5008162600000000   0.9134298100000000  0.2412644900000000  0.0008162600000000   0.0865701900000000  0.2412644900000000  0.4991837400000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.5865701900000000  0.2587355100000000  0.9991837400000000   0.4134298100000000  0.2587355100000000  0.5008162600000000   0.4134298100000000  0.7412644900000001  0.0008162600000000   0.5865701900000000  0.7412644900000001  0.4991837400000000vasp-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     2     3     2 0.000 0.000 0.000