# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9259c407-672d-4a99-8599-3bff903bcd3e/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 Ca5Si2SO12 / Pnma (62) / materials id 6607](https://mdr.nims.go.jp/datasets/94fa3b7b-d981-4dc6-a8fc-edd815da088d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  20</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 S Ca   1.0     6.8123544000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.3146119400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1300935400000007 O Si S Ca  48   8   4  20Direct   0.4661584500000000  0.3894869800000000  0.0436542500000000   0.9661584500000000  0.1105130200000000  0.4563457500000000   0.0338415500000000  0.6105130200000000  0.5436542500000000   0.5338415500000000  0.8894869800000000  0.9563457500000000   0.5338415500000000  0.6105130200000000  0.9563457500000000   0.0338415500000000  0.8894869800000000  0.5436542500000000   0.9661584500000000  0.3894869800000000  0.4563457500000000   0.4661584500000000  0.1105130200000000  0.0436542500000000   0.7137523500000000  0.3452018300000000  0.2321167800000000   0.2137523500000000  0.1547981700000000  0.2678832200000000   0.7862476500000000  0.6547981700000001  0.7321167800000000   0.2862476500000000  0.8452018299999999  0.7678832200000000   0.2862476500000000  0.6547981700000001  0.7678832200000000   0.7862476500000000  0.8452018299999999  0.7321167800000000   0.2137523500000000  0.3452018300000000  0.2678832200000000   0.7137523500000000  0.1547981700000000  0.2321167800000000   0.8193242800000000  0.4498801800000000  0.0220134600000000   0.3193242800000000  0.0501198200000000  0.4779865400000000   0.6806757200000000  0.5501198199999999  0.5220134599999999   0.0651925000000000  0.3301652200000000  0.8523236900000000   0.1806757200000000  0.9498801800000000  0.9779865400000000   0.6806757200000000  0.9498801800000000  0.5220134599999999   0.3193242800000000  0.4498801800000000  0.4779865400000000   0.8193242800000000  0.0501198200000000  0.0220134600000000   0.6103252600000000  0.5092974300000002  0.2316800300000000   0.1103252600000000  0.9907025699999999  0.2683199700000000   0.8896747400000000  0.4907025700000000  0.7316800299999999   0.3896747400000000  0.0092974300000000  0.7683199700000000   0.3896747400000000  0.4907025700000000  0.7683199700000000   0.8896747400000000  0.0092974300000000  0.7316800299999999   0.1103252600000000  0.5092974300000002  0.2683199700000000   0.6103252600000000  0.9907025699999999  0.2316800300000000   0.7660623200000000  0.2500000000000000  0.8959494200000000   0.2660623200000000  0.2500000000000000  0.6040505800000000   0.7339376799999999  0.7500000000000000  0.3959494200000000   0.2339376800000000  0.7500000000000000  0.1040505800000000   0.0421777500000000  0.2500000000000000  0.0544287000000000   0.5421777500000000  0.2500000000000000  0.4455713000000000   0.4578222500000000  0.7500000000000000  0.5544287000000000   0.9578222500000000  0.7500000000000000  0.9455713000000000   0.0651925000000000  0.1698347800000000  0.8523236900000000   0.5651925000000000  0.3301652200000000  0.6476763100000000   0.4348075000000000  0.8301652200000000  0.3523236900000000   0.9348075000000000  0.6698347800000000  0.1476763100000000   0.9348075000000000  0.8301652200000000  0.1476763100000000   0.4348075000000000  0.6698347800000000  0.3523236900000000   0.5651925000000000  0.1698347800000000  0.6476763100000000   0.1806757200000000  0.5501198199999999  0.9779865400000000   0.6525928200000000  0.0745726600000000  0.1330526300000000   0.1525928200000000  0.4254273400000000  0.3669473700000000   0.8474071800000000  0.9254273400000000  0.6330526300000000   0.3474071800000000  0.5745726600000001  0.8669473700000000   0.6525928200000000  0.4254273400000000  0.1330526300000000   0.1525928200000000  0.0745726600000000  0.3669473700000000   0.8474071800000000  0.5745726600000001  0.6330526300000000   0.3474071800000000  0.9254273400000000  0.8669473700000000   0.9822426200000000  0.2500000000000000  0.9130255000000000   0.4822426200000000  0.2500000000000000  0.5869745000000000   0.5177573799999999  0.7500000000000000  0.4130255000000000   0.0177573800000000  0.7500000000000000  0.0869745000000000   0.6361694900000000  0.4133133200000000  0.4322866500000000   0.1361694900000000  0.0866866800000000  0.0677133500000000   0.8638305100000000  0.5866866800000000  0.9322866500000000   0.3638305100000000  0.9133133200000000  0.5677133500000000   0.3638305100000000  0.5866866800000000  0.5677133500000000   0.8638305100000000  0.9133133200000000  0.9322866500000000   0.1361694900000000  0.4133133200000000  0.0677133500000000   0.6361694900000000  0.0866866800000000  0.4322866500000000   0.8564337200000001  0.5966307399999999  0.3407874300000000   0.3564337200000000  0.9033692600000000  0.1592125700000000   0.6435662799999999  0.4033692600000000  0.8407874300000000   0.1435662800000000  0.0966307400000000  0.6592125700000000   0.1435662800000000  0.4033692600000000  0.6592125700000000   0.6435662799999999  0.0966307400000000  0.8407874300000000   0.3564337200000000  0.5966307399999999  0.1592125700000000   0.8564337200000001  0.9033692600000000  0.3407874300000000   0.0487309600000000  0.7500000000000000  0.6900137800000000   0.5487309600000000  0.7500000000000000  0.8099862200000000   0.4512690400000000  0.2500000000000000  0.1900137800000000   0.9512690400000000  0.2500000000000000  0.3099862200000000vasp-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     1     2 0.000 0.000 0.000