# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5fb57cda-3706-43df-8160-6af0f5a8c9e1/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 Sm3Si2Cl5O6 / C2/m (12) / materials id 556820](https://mdr.nims.go.jp/datasets/0af0139c-fcb0-4e7a-b650-2402ccfbf864)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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>  40</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 Sm Si Cl O   1.0    10.6412657100000008    0.0000000000000000    0.0051913100000000     0.0000000000000000   10.5215393800000001    0.0000000000000000    -2.6912196399999999    0.0000000000000000   11.4991999000000007 Sm Si Cl O  12   8  20  24Direct   0.1661457900000000  0.7513867100000000  0.6669402400000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.1661457900000000  0.2486132900000000  0.6669402400000000   0.8338542100000000  0.2486132900000000  0.3330597600000000   0.8338542100000000  0.7513867100000000  0.3330597600000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.6661457900000001  0.2513867100000000  0.6669402400000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.6661457900000001  0.7486132900000000  0.6669402400000000   0.3338542100000000  0.7486132900000000  0.3330597600000000   0.3338542100000000  0.2513867100000000  0.3330597600000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0362593800000000  0.8546394300000000  0.1437002200000000   0.0362593800000000  0.1453605700000000  0.1437002200000000   0.9637406200000000  0.8546394300000000  0.8562997800000001   0.9637406200000000  0.1453605700000000  0.8562997800000001   0.5362593800000000  0.3546394300000000  0.1437002200000000   0.5362593800000000  0.6453605700000000  0.1437002200000000   0.4637406200000000  0.3546394300000000  0.8562997800000001   0.4637406200000000  0.6453605700000000  0.8562997800000001   0.1230620600000000  0.5000000000000000  0.6363012100000001   0.8946959500000000  0.7811937700000000  0.5804293200000000   0.1053040500000000  0.7811937700000000  0.4195706800000000   0.7231950000000000  0.5000000000000000  0.6615040999999999   0.1875454900000000  0.5000000000000000  0.9980568800000000   0.8946959500000000  0.2188062300000000  0.5804293200000000   0.8124545100000000  0.5000000000000000  0.0019431200000000   0.2768050000000000  0.5000000000000000  0.3384959000000000   0.1053040500000000  0.2188062300000000  0.4195706800000000   0.8769379400000000  0.5000000000000000  0.3636987900000000   0.6230620600000000  0.0000000000000000  0.6363012100000001   0.3946959500000000  0.2811937700000000  0.5804293200000000   0.6053040500000000  0.2811937700000000  0.4195706800000000   0.2231950000000000  0.0000000000000000  0.6615040999999999   0.6875454900000000  0.0000000000000000  0.9980568800000000   0.3946959500000000  0.7188062300000000  0.5804293200000000   0.3124545100000000  0.0000000000000000  0.0019431200000000   0.7768050000000000  0.0000000000000000  0.3384959000000000   0.6053040500000000  0.7188062300000000  0.4195706800000000   0.3769379400000000  0.0000000000000000  0.3636987900000000   0.5469907300000000  0.5000000000000000  0.1909053100000000   0.1747153600000000  0.7834290300000000  0.1728164400000000   0.8252846400000000  0.7834290300000000  0.8271835600000000   0.0868411000000000  0.7820540300000001  0.8271325400000000   0.9131589000000000  0.2179459700000000  0.1728674600000000   0.9131589000000000  0.7820540300000001  0.1728674600000000   0.0000000000000000  0.1457986200000000  0.0000000000000000   0.0868411000000000  0.2179459700000000  0.8271325400000000   0.0000000000000000  0.8542013800000000  0.0000000000000000   0.1747153600000000  0.2165709700000000  0.1728164400000000   0.8252846400000000  0.2165709700000000  0.8271835600000000   0.4530092700000000  0.5000000000000000  0.8090946900000000   0.0469907300000000  0.0000000000000000  0.1909053100000000   0.6747153600000000  0.2834290300000000  0.1728164400000000   0.3252846400000000  0.2834290300000000  0.8271835600000000   0.5868411000000000  0.2820540300000000  0.8271325400000000   0.4131589000000000  0.7179459699999999  0.1728674600000000   0.4131589000000000  0.2820540300000000  0.1728674600000000   0.5000000000000000  0.6457986200000000  0.0000000000000000   0.5868411000000000  0.7179459699999999  0.8271325400000000   0.5000000000000000  0.3542013800000000  0.0000000000000000   0.6747153600000000  0.7165709700000000  0.1728164400000000   0.3252846400000000  0.7165709700000000  0.8271835600000000   0.9530092700000000  0.0000000000000000  0.8090946900000000vasp-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     2     2 0.000 0.000 0.000