# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aee0a4b0-e508-492a-b734-ce17ea0f5650/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 K3Sm(PO4)2 / P2_1/m (11) / materials id 18019](https://mdr.nims.go.jp/datasets/d1d73d7a-2a36-4806-80b2-a4b1b89112ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O P K Sm   1.0     7.4514171899999999    0.0000000000000000    0.0233375900000000     0.0000000000000000    5.6513950599999996    0.0000000000000000    -0.1546656900000000    0.0000000000000000    9.4718199700000003 O P K Sm  16   4   6   2Direct   0.0640400600000000  0.2500000000000000  0.1014589700000000   0.6520197300000000  0.5263925100000000  0.8375062700000000   0.3479802700000000  0.0263925100000000  0.1624937300000000   0.3479802700000000  0.4736074900000000  0.1624937300000000   0.7814445999999999  0.2500000000000000  0.5753602099999999   0.2185554000000000  0.7500000000000000  0.4246397900000000   0.4847624700000000  0.2500000000000000  0.4532906900000000   0.5152375300000001  0.7500000000000000  0.5467093100000000   0.2560323100000000  0.9742545400000000  0.6573511400000001   0.7439676900000001  0.4742545400000000  0.3426488600000000   0.7439676900000001  0.0257454600000000  0.3426488600000000   0.2560323100000000  0.5257454600000000  0.6573511400000001   0.6734016600000000  0.7500000000000000  0.0692997100000000   0.3265983400000000  0.2500000000000000  0.9307002900000000   0.9359599400000000  0.7500000000000000  0.8985410300000000   0.6520197300000000  0.9736074900000000  0.8375062700000000   0.6892401800000000  0.2500000000000000  0.4267209600000000   0.2689765600000000  0.2500000000000000  0.0879499900000000   0.7310234400000000  0.7500000000000000  0.9120500100000000   0.3107598200000000  0.7500000000000000  0.5732790400000001   0.0052833500000000  0.7500000000000000  0.1902330700000000   0.9947166500000000  0.2500000000000000  0.8097669300000000   0.8633034400000000  0.7500000000000000  0.5912216100000001   0.1366965600000000  0.2500000000000000  0.4087783900000000   0.7005607899999999  0.2500000000000000  0.0823453200000000   0.2994392100000000  0.7500000000000000  0.9176546800000001   0.5057913199999999  0.7500000000000000  0.2911367100000000   0.4942086800000000  0.2500000000000000  0.7088632900000000vasp-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