# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd0ee74c-6f09-47f5-a1ff-f3eb48f7f36d/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 Te(HO)6 / P2_1/c (14) / materials id 30981](https://mdr.nims.go.jp/datasets/24b05083-4a1b-4914-bfc3-d186f73c0c66)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 H O Te   1.0     6.3486774300000004    0.0000000000000000   -0.0206798100000000     0.0000000000000000    9.2315768899999995    0.0000000000000000    -1.4479219699999999    0.0000000000000000    8.0473950900000002 H O Te  24  24   4Direct   0.2812399600000000  0.1666871800000000  0.2922276700000000   0.7187600400000000  0.6666871800000000  0.2077723300000000   0.7187600400000000  0.8333128200000000  0.7077723300000001   0.2812399600000000  0.3333128200000000  0.7922276699999999   0.6987721000000000  0.5375375000000000  0.7589102800000000   0.3012279000000000  0.0375375000000000  0.7410897200000000   0.7552814600000000  0.2882843600000000  0.0109395800000000   0.2447185400000000  0.7882843600000000  0.4890604200000000   0.2447185400000000  0.7117156400000000  0.9890604200000001   0.7552814600000000  0.2117156400000000  0.5109395799999998   0.6357762000000000  0.4059679800000000  0.3647294600000000   0.3642238000000000  0.9059679800000000  0.1352705400000000   0.3642238000000000  0.5940320200000000  0.6352705400000001   0.6357762000000000  0.0940320200000000  0.8647294599999999   0.9501559400000000  0.4284838300000000  0.1956682000000000   0.0498440600000000  0.9284838300000000  0.3043318000000000   0.0498440600000000  0.5715161700000000  0.8043318000000000   0.9501559400000000  0.0715161700000000  0.6956682000000001   0.2374077300000000  0.2220916600000000  0.0243081800000000   0.7625922700000000  0.7220916600000000  0.4756918200000000   0.7625922700000000  0.7779083400000000  0.9756918200000000   0.2374077300000000  0.2779083400000000  0.5243081800000000   0.3012279000000000  0.4624625000000000  0.2410897200000000   0.6987721000000000  0.9624625000000000  0.2589102800000000   0.3475519800000000  0.3259086800000000  0.9161364900000000   0.6524480200000000  0.8259086800000000  0.5838635100000000   0.6524480200000000  0.6740913200000000  0.0838635100000000   0.3475519800000000  0.1740913200000000  0.4161364900000000   0.5444873700000000  0.9505485800000000  0.2794995900000000   0.4555126300000000  0.4505485800000000  0.2205004100000000   0.7678570900000000  0.3953997900000000  0.0476398900000000   0.2321429100000000  0.8953997900000000  0.4523601100000000   0.2321429100000000  0.6046002100000001  0.9523601100000000   0.7678570900000000  0.1046002100000000  0.5476398900000000   0.7547568800000000  0.1280339400000000  0.9592589000000000   0.2452431200000000  0.6280339400000000  0.5407411000000000   0.2452431200000000  0.8719660600000000  0.0407411000000000   0.7547568800000000  0.3719660600000000  0.4592589000000000   0.0772536300000000  0.4551353500000000  0.2876813700000000   0.9227463700000000  0.9551353500000000  0.2123186300000000   0.9227463700000000  0.5448646500000001  0.7123186300000000   0.0772536300000000  0.0448646500000000  0.7876813700000000   0.1700120300000000  0.3405651800000000  0.6053155100000001   0.8299879700000000  0.8405651800000000  0.8946844899999999   0.8299879700000000  0.6594348200000000  0.3946844900000000   0.1700120300000000  0.1594348200000000  0.1053155100000000   0.4555126300000000  0.0494514200000000  0.7205004100000000   0.5444873700000000  0.5494514200000000  0.7794995900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2     2 0.000 0.000 0.000