# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/637f07bf-33e2-472b-a136-3c266594dd2a/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 Sr11InSb9 / Iba2 (45) / materials id 578752](https://mdr.nims.go.jp/datasets/ba905cbd-8aea-4e1b-85e2-6535b6fd50c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 In Sb   1.0    12.3252998100000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9764706400000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.4767336499999999 Sr In Sb  44   4  36Direct   0.5000000000000000  0.0000000000000000  0.8204871900000000   0.8401423600000000  0.3269804500000000  0.0003453300000000   0.9115185299999999  0.7718457900000000  0.1583892900000000   0.5000000000000000  0.0000000000000000  0.3204871900000000   0.8141347300000000  0.0588460000000000  0.1299366700000000   0.8159749900000000  0.0540434400000000  0.8717524100000000   0.6598576400000000  0.8269804500000000  0.0003453300000000   0.8159749900000000  0.9459565599999999  0.3717524100000000   0.5718537299999999  0.2784037400000000  0.8421146800000000   0.0884814700000000  0.2281542100000000  0.1583892900000000   0.9281462700000001  0.7784037400000000  0.8421146800000000   0.1858652700000000  0.0588460000000000  0.6299366700000000   0.1840250100000000  0.0540434400000000  0.3717524100000000   0.4115185300000000  0.7281542100000000  0.1583892900000000   0.4281462700000000  0.7215962600000000  0.8421146800000000   0.0718537300000000  0.2215962600000000  0.8421146800000000   0.5884814700000001  0.2718457900000000  0.1583892900000000   0.3401423600000000  0.1730195500000000  0.0003453300000000   0.1858652700000000  0.9411540000000000  0.1299366700000000   0.1598576400000000  0.6730195500000000  0.0003453300000000   0.8141347300000000  0.9411540000000000  0.6299366700000000   0.1840250100000000  0.9459565599999999  0.8717524100000000   0.0000000000000000  0.5000000000000000  0.3204871900000000   0.3401423600000000  0.8269804500000000  0.5003453300000000   0.4115185300000000  0.2718457900000000  0.6583892900000000   0.0000000000000000  0.5000000000000000  0.8204871900000000   0.3141347300000000  0.5588460000000000  0.6299366700000000   0.3159749900000000  0.5540434400000001  0.3717524100000000   0.1598576400000000  0.3269804500000000  0.5003453300000000   0.3159749900000000  0.4459565600000000  0.8717524100000000   0.0718537300000000  0.7784037400000000  0.3421146800000000   0.5884814700000001  0.7281542100000000  0.6583892900000000   0.4281462700000000  0.2784037400000000  0.3421146800000000   0.6858652700000001  0.5588460000000000  0.1299366700000000   0.6840250100000000  0.5540434400000001  0.8717524100000000   0.9115185299999999  0.2281542100000000  0.6583892900000000   0.9281462700000001  0.2215962600000000  0.3421146800000000   0.5718537299999999  0.7215962600000000  0.3421146800000000   0.0884814700000000  0.7718457900000000  0.6583892900000000   0.8401423600000000  0.6730195500000000  0.5003453300000000   0.6858652700000001  0.4411540000000000  0.6299366700000000   0.6598576400000000  0.1730195500000000  0.5003453300000000   0.3141347300000000  0.4411540000000000  0.1299366700000000   0.6840250100000000  0.4459565600000000  0.3717524100000000   0.5000000000000000  0.0000000000000000  0.1088091400000000   0.5000000000000000  0.0000000000000000  0.6088091400000000   0.0000000000000000  0.5000000000000000  0.6088091400000000   0.0000000000000000  0.5000000000000000  0.1088091400000000   0.3219113300000000  0.8216029700000000  0.3169801300000000   0.9657563900000000  0.8942896500000000  0.0031452100000000   0.6780886699999999  0.1783970300000000  0.3169801300000000   0.6273674300000001  0.1171833100000000  0.9964884700000000   0.3502606300000000  0.8596533800000000  0.6905073600000000   0.0000000000000000  0.0000000000000000  0.7487245400000000   0.6497393700000000  0.8596533800000000  0.1905073600000000   0.0000000000000000  0.0000000000000000  0.2487245400000000   0.1273674300000000  0.3828166900000000  0.9964884700000000   0.3219113300000000  0.1783970300000000  0.8169801300000000   0.6780886699999999  0.8216029700000000  0.8169801300000000   0.3726325700000000  0.8828166900000000  0.9964884700000000   0.6497393700000000  0.1403466200000000  0.6905073600000000   0.5342436100000000  0.3942896500000000  0.0031452100000000   0.4657563900000000  0.6057103500000001  0.0031452100000000   0.3502606300000000  0.1403466200000000  0.1905073600000000   0.0342436100000000  0.1057103500000000  0.0031452100000000   0.8726325699999999  0.6171833099999999  0.9964884700000000   0.8219113300000001  0.3216029700000000  0.8169801300000000   0.4657563900000000  0.3942896500000000  0.5031452100000000   0.1780886700000000  0.6783970300000000  0.8169801300000000   0.1273674300000000  0.6171833099999999  0.4964884700000000   0.8502606300000000  0.3596533800000000  0.1905073600000000   0.5000000000000000  0.5000000000000000  0.2487245400000000   0.1497393700000000  0.3596533800000000  0.6905073600000000   0.5000000000000000  0.5000000000000000  0.7487245400000000   0.6273674300000001  0.8828166900000000  0.4964884700000000   0.8219113300000001  0.6783970300000000  0.3169801300000000   0.1780886700000000  0.3216029700000000  0.3169801300000000   0.8726325699999999  0.3828166900000000  0.4964884700000000   0.1497393700000000  0.6403466200000000  0.1905073600000000   0.0342436100000000  0.8942896500000000  0.5031452100000000   0.9657563900000000  0.1057103500000000  0.5031452100000000   0.8502606300000000  0.6403466200000000  0.6905073600000000   0.5342436100000000  0.6057103500000001  0.5031452100000000   0.3726325700000000  0.1171833100000000  0.4964884700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     2     1 0.000 0.000 0.000