# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/665be1fd-e4fd-4648-b714-1cc3ae439222/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 Sm2Te4O11 / C2/c (15) / materials id 3073](https://mdr.nims.go.jp/datasets/d181c132-98be-4157-90ac-7625f7577f4e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 O Te Sm   1.0    12.4286587700000002    0.0000000000000000   -0.1326324700000000     0.0000000000000000    5.1590408700000001    0.0000000000000000    -4.2968232899999999    0.0000000000000000   15.5391210700000002 O Te Sm  44  16   8Direct   0.5000000000000000  0.1362374400000000  0.2500000000000000   0.5000000000000000  0.8637625600000001  0.7500000000000000   0.4307494500000000  0.8855901300000000  0.0467004900000000   0.5692505500000000  0.8855901300000000  0.4532995100000000   0.5692505500000000  0.1144098700000000  0.9532995100000000   0.4307494500000000  0.1144098700000000  0.5467004900000000   0.8478907300000000  0.4401348900000000  0.3279423300000000   0.6521092700000000  0.9401348899999999  0.1720576700000000   0.1521092700000000  0.5598651100000001  0.6720576700000001   0.3478907300000000  0.0598651100000000  0.8279423299999999   0.7485190700000000  0.4336892500000000  0.1305522000000000   0.7514809300000000  0.9336892500000000  0.3694478000000000   0.5241484599999999  0.5847054600000000  0.5994779800000001   0.4758515400000000  0.5847054600000000  0.9005220200000000   0.4758515400000000  0.4152945400000000  0.4005220200000000   0.5241484599999999  0.4152945400000000  0.0994779800000000   0.7079708400000000  0.5423742700000000  0.9446718700000000   0.2920291600000000  0.5423742700000000  0.5553281299999999   0.2920291600000000  0.4576257300000000  0.0553281300000000   0.7079708400000000  0.4576257300000000  0.4446718700000000   0.2485190700000000  0.0663107500000000  0.6305522000000000   0.2514809300000000  0.5663107500000000  0.8694478000000000   0.0000000000000000  0.6362374399999999  0.2500000000000000   0.0000000000000000  0.3637625600000000  0.7500000000000000   0.9307494500000000  0.3855901300000000  0.0467004900000000   0.0692505500000000  0.3855901300000000  0.4532995100000000   0.0692505500000000  0.6144098700000000  0.9532995100000000   0.9307494500000000  0.6144098700000000  0.5467004900000000   0.3478907300000000  0.9401348899999999  0.3279423300000000   0.1521092700000000  0.4401348900000000  0.1720576700000000   0.6521092700000000  0.0598651100000000  0.6720576700000001   0.8478907300000000  0.5598651100000001  0.8279423299999999   0.2485190700000000  0.9336892500000000  0.1305522000000000   0.2514809300000000  0.4336892500000000  0.3694478000000000   0.0241484600000000  0.0847054600000000  0.5994779800000001   0.9758515400000000  0.0847054600000000  0.9005220200000000   0.9758515400000000  0.9152945400000000  0.4005220200000000   0.0241484600000000  0.9152945400000000  0.0994779800000000   0.2079708400000000  0.0423742700000000  0.9446718700000000   0.7920291600000000  0.0423742700000000  0.5553281299999999   0.7920291600000000  0.9576257300000000  0.0553281300000000   0.2079708400000000  0.9576257300000000  0.4446718700000000   0.7485190700000000  0.5663107500000000  0.6305522000000000   0.7514809300000000  0.0663107500000000  0.8694478000000000   0.3742484900000000  0.7162866900000000  0.1295290400000000   0.6257515100000000  0.7162866900000000  0.3704709600000000   0.6257515100000000  0.2837133100000000  0.8704709600000000   0.3742484900000000  0.2837133100000000  0.6295290400000000   0.6241041600000000  0.2754639100000000  0.2028454300000000   0.8758958400000000  0.7754639100000000  0.2971545700000000   0.3758958400000000  0.7245360900000000  0.7971545700000000   0.1241041600000000  0.2245360900000000  0.7028454300000000   0.8742484900000000  0.2162866900000000  0.1295290400000000   0.1257515100000000  0.2162866900000000  0.3704709600000000   0.1257515100000000  0.7837133100000000  0.8704709600000000   0.8742484900000000  0.7837133100000000  0.6295290400000000   0.1241041600000000  0.7754639100000000  0.2028454300000000   0.3758958400000000  0.2754639100000000  0.2971545700000000   0.8758958400000000  0.2245360900000000  0.7971545700000000   0.6241041600000000  0.7245360900000000  0.7028454300000000   0.1184479400000000  0.7543482000000000  0.5372160100000001   0.3815520600000000  0.2543482000000000  0.9627839900000000   0.8815520600000000  0.2456518000000000  0.4627839900000000   0.6184479400000000  0.7456518000000000  0.0372160100000000   0.6184479400000000  0.2543482000000000  0.5372160100000001   0.8815520600000000  0.7543482000000000  0.9627839900000000   0.3815520600000000  0.7456518000000000  0.4627839900000000   0.1184479400000000  0.2456518000000000  0.0372160100000000vasp-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     4     1 0.000 0.000 0.000