# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5049575c-9e9f-4685-bc58-f9b503d3515e/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 Sm2TeO6 / P2_12_12_1 (19) / materials id 772900](https://mdr.nims.go.jp/datasets/4d0952e2-854b-4ed7-abd5-520f64365650)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  96</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 Te O   1.0     5.3637741400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2067268099999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0698544000000005 Sm Te O   8   4  24Direct   0.0250292600000000  0.8964467400000000  0.0383875100000000   0.0363702200000000  0.7826021700000000  0.6351097299999999   0.4636297800000000  0.2173978300000000  0.1351097300000000   0.4749707400000000  0.1035532600000000  0.5383875100000000   0.5250292600000002  0.6035532600000000  0.9616124900000000   0.5363702200000000  0.7173978300000000  0.3648902700000000   0.9636297800000000  0.2826021700000000  0.8648902700000000   0.9749707399999999  0.3964467400000000  0.4616124900000000   0.0419002300000000  0.5048900500000000  0.1460306700000000   0.4580997700000000  0.4951099500000000  0.6460306700000000   0.5419002300000000  0.9951099500000000  0.8539693300000000   0.9580997700000000  0.0048900500000000  0.3539693300000000   0.0736337200000000  0.1520717300000000  0.4760902700000000   0.1673927300000000  0.0532248600000000  0.2069452100000000   0.1829069600000000  0.3605587500000000  0.2608833300000000   0.1848879500000000  0.3601305100000000  0.6775996900000000   0.2261922500000000  0.8878811300000000  0.4338418400000000   0.2487124800000000  0.4123439400000000  0.0079474900000000   0.2512875200000000  0.5876560600000000  0.5079474899999998   0.2738077500000000  0.1121188700000000  0.9338418400000000   0.3151120500000000  0.6398694899999999  0.1775996900000000   0.3170930400000000  0.6394412500000000  0.7608833300000000   0.3326072700000000  0.9467751400000000  0.7069452100000000   0.4263662800000000  0.8479282700000000  0.9760902700000000   0.5736337200000000  0.3479282700000000  0.5239097300000000   0.6673927300000000  0.4467751400000000  0.7930547900000000   0.6829069600000000  0.1394412500000000  0.7391166700000000   0.6848879500000000  0.1398694900000000  0.3224003100000000   0.7261922500000000  0.6121188700000000  0.5661581600000001   0.7487124800000000  0.0876560600000000  0.9920525100000001   0.7512875200000000  0.9123439400000000  0.4920525100000000   0.7738077500000000  0.3878811300000000  0.0661581600000000   0.8151120500000000  0.8601305100000000  0.8224003100000000   0.8170930400000000  0.8605587500000000  0.2391166700000000   0.8326072700000000  0.5532248600000000  0.2930547900000000   0.9263662800000000  0.6520717300000001  0.0239097300000000vasp-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     4     2     2 0.000 0.000 0.000