# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/287cd444-7085-42a1-b1b0-c03f11459b5c/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 Sm2Si2O7 / P2_1/c (14) / materials id 18391](https://mdr.nims.go.jp/datasets/d95b6985-13a8-4157-b0b7-e2e758a0f515)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  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 Si Sm   1.0     6.5722114500000002    0.0000000000000000    0.0525059600000000     0.0000000000000000    6.6519287499999997    0.0000000000000000    -3.8723097599999998    0.0000000000000000   11.9228928599999993 O Si Sm  28   8   8Direct   0.3387598000000000  0.8892128000000000  0.0371193900000000   0.6612401999999999  0.3892128000000000  0.4628806100000000   0.6612401999999999  0.1107872000000000  0.9628806100000000   0.3387598000000000  0.6107872000000000  0.5371193900000000   0.2068889700000000  0.1676797500000000  0.8462169500000000   0.7931110299999999  0.6676797500000000  0.6537830499999999   0.7931110299999999  0.8323202500000000  0.1537830500000000   0.2068889700000000  0.3323202500000000  0.3462169500000000   0.8754551500000000  0.4144274400000000  0.8420073900000000   0.1245448500000000  0.9144274400000000  0.6579926100000000   0.1245448500000000  0.5855725600000000  0.1579926100000000   0.8754551500000000  0.0855725600000000  0.3420073900000000   0.2046520400000000  0.0025501200000000  0.2132986600000000   0.7953479600000000  0.5025501200000000  0.2867013400000000   0.7953479600000000  0.9974498800000000  0.7867013400000000   0.2046520400000000  0.4974498800000000  0.7132986600000000   0.0917678900000000  0.2859286900000000  0.5323883000000000   0.9082321100000000  0.7859286900000000  0.9676117000000000   0.9082321100000000  0.7140713100000000  0.4676117000000000   0.0917678900000000  0.2140713100000000  0.0323883000000000   0.2777566300000000  0.9902926900000000  0.4519295600000000   0.7222433699999999  0.4902926900000000  0.0480704400000000   0.7222433699999999  0.0097073100000000  0.5480704400000000   0.2777566300000000  0.5097073100000000  0.9519295600000000   0.4973972400000000  0.2796029500000000  0.6674154999999999   0.5026027600000000  0.7796029500000000  0.8325845000000001   0.5026027600000000  0.7203970500000000  0.3325845000000000   0.4973972400000000  0.2203970500000000  0.1674155000000000   0.2917286800000000  0.0728474100000000  0.1099070800000000   0.7082713199999999  0.5728474100000001  0.3900929200000000   0.7082713199999999  0.9271525899999999  0.8900929200000000   0.2917286800000000  0.4271525900000000  0.6099070799999999   0.1033754200000000  0.3245087100000000  0.9150178200000000   0.8966245800000000  0.8245087100000000  0.5849821800000000   0.8966245800000000  0.6754912900000001  0.0849821800000000   0.1033754200000000  0.1754912900000000  0.4150178200000000   0.8536891000000000  0.1851992600000000  0.1569236600000000   0.1463109000000000  0.6851992600000000  0.3430763400000000   0.1463109000000000  0.8148007400000000  0.8430763400000000   0.8536891000000000  0.3148007400000000  0.6569236600000000   0.5283416100000000  0.3934335700000000  0.8616951600000000   0.4716583900000000  0.8934335700000000  0.6383048400000000   0.4716583900000000  0.6065664300000000  0.1383048400000000   0.5283416100000000  0.1065664300000000  0.3616951600000000vasp-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     3     2 0.000 0.000 0.000