# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/00216827-9f4e-4883-a1e7-74209e35b1e2/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 Pr6Ti2S7O6 / P2_1/m (11) / materials id 556737](https://mdr.nims.go.jp/datasets/28ababd5-7ec8-4ff7-b0ab-704d89a25493)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  42</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  36</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 Pr Ti S O   1.0    11.9557096699999992    0.0000000000000000    0.0076013300000000     0.0000000000000000    3.8916127899999999    0.0000000000000000    -2.1983351000000000    0.0000000000000000   16.2864284800000014 Pr Ti S O  12   4  14  12Direct   0.5943991600000000  0.2500000000000000  0.1188969400000000   0.0636755200000000  0.7500000000000000  0.8916215500000000   0.4056008400000000  0.7500000000000000  0.8811030600000000   0.7192427100000001  0.7500000000000000  0.8759658299999999   0.9764991500000000  0.2500000000000000  0.3756267500000000   0.4747008800000000  0.7500000000000000  0.2909924300000000   0.6784027800000000  0.7500000000000000  0.5264994500000000   0.2807572900000000  0.2500000000000000  0.1240341700000000   0.3215972200000000  0.2500000000000000  0.4735005500000000   0.9363244800000000  0.2500000000000000  0.1083784500000000   0.5252991200000000  0.2500000000000000  0.7090075700000000   0.0235008500000000  0.7500000000000000  0.6243732500000000   0.7799294300000000  0.7500000000000000  0.2346674800000000   0.7964508000000000  0.2500000000000000  0.6857270200000001   0.2035492000000000  0.7500000000000000  0.3142729800000000   0.2200705700000000  0.2500000000000000  0.7653325200000000   0.7970997600000000  0.7500000000000000  0.3743591400000000   0.5532137600000000  0.2500000000000000  0.4197542000000000   0.8833766000000000  0.2500000000000000  0.5356413700000000   0.9986808700000001  0.7500000000000000  0.2444954500000000   0.4467862400000000  0.7500000000000000  0.5802457999999999   0.9008078100000000  0.2500000000000000  0.9322450300000000   0.4214644300000000  0.7500000000000000  0.0589020000000000   0.0991921900000000  0.7500000000000000  0.0677549700000000   0.2339823700000000  0.2500000000000000  0.9306653300000000   0.2029002400000000  0.2500000000000000  0.6256408600000001   0.0013191300000000  0.2500000000000000  0.7555045499999999   0.1166234000000000  0.7500000000000000  0.4643586300000000   0.5785355700000000  0.2500000000000000  0.9410980000000000   0.7660176300000000  0.7500000000000000  0.0693346700000000   0.8192499200000000  0.7500000000000000  0.6686851000000000   0.3713065800000000  0.2500000000000000  0.7896888300000000   0.2033668000000000  0.7500000000000000  0.7838180800000000   0.5475441200000000  0.7500000000000000  0.7863697500000000   0.6655119899999999  0.2500000000000000  0.6130839600000000   0.4524558800000000  0.2500000000000000  0.2136302500000000   0.3344880100000000  0.7500000000000000  0.3869160400000000   0.7266289500000001  0.2500000000000000  0.7766116500000000   0.2733710500000000  0.7500000000000000  0.2233883500000000   0.6286934200000001  0.7500000000000000  0.2103111700000000   0.1807500800000000  0.2500000000000000  0.3313149000000000   0.7966332000000000  0.2500000000000000  0.2161819200000000vasp-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     5     1 0.000 0.000 0.000