# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0758ce8b-c6a5-4d61-9f7b-ec96a9120ac4/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 Zn2Si3Pb4SO15 / P2_1 (4) / materials id 559184](https://mdr.nims.go.jp/datasets/656bc70d-fcdb-4d02-a627-65ad63f50eb9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  18</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>   6</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  90</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 Zn Si Pb S O   1.0    11.3180045099999997    0.0000000000000000    0.0021180700000000     0.0000000000000000    5.2479332000000003    0.0000000000000000    -3.8893369500000001    0.0000000000000000   11.9783332300000005 Zn Si Pb S O   4   6   8   2  30Direct   0.8598268000000000  0.9819272600000000  0.8863539200000000   0.5801654400000000  0.0081433100000000  0.1475420400000000   0.4198345600000000  0.5081433100000000  0.8524579600000000   0.1401732000000000  0.4819272600000000  0.1136460800000000   0.1391057700000000  0.5620418800000000  0.6831378100000001   0.5765637500000000  0.0192630900000000  0.8753461200000000   0.4234362500000000  0.5192630899999999  0.1246538800000000   0.8608942300000000  0.0620418800000000  0.3168621900000000   0.0151411300000000  0.9838496600000000  0.1553286800000000   0.9848588700000001  0.4838496600000000  0.8446713200000000   0.7659004100000000  0.3918201300000000  0.0604644800000000   0.2340995900000000  0.8918201300000000  0.9395355200000000   0.0437305700000000  0.5477488500000001  0.3847627100000000   0.3142236900000000  0.0143819100000000  0.6272344000000001   0.9562694300000000  0.0477488500000000  0.6152372900000000   0.6506604300000001  0.5050775800000000  0.7153968300000000   0.3493395700000000  0.0050775800000000  0.2846031700000000   0.6857763100000001  0.5143819100000000  0.3727656000000000   0.3522938300000000  0.4881494500000000  0.4676651700000000   0.6477061700000000  0.9881494500000000  0.5323348299999999   0.7171661000000000  0.2312201100000000  0.5699194900000000   0.3070618300000000  0.6376521500000000  0.1622071500000000   0.5536291900000000  0.6674232900000000  0.1905059200000000   0.1550233200000000  0.2622295700000000  0.6608547800000000   0.8990582200000000  0.0714700600000000  0.0465426900000000   0.6929381700000000  0.1376521500000000  0.8377928500000000   0.7387934899999999  0.7720637700000000  0.5699660100000000   0.9794681600000000  0.0978121500000000  0.2654242700000000   0.3870412800000000  0.5885702900000001  0.9911893899999999   0.8554448100000001  0.6216727900000000  0.8473010100000000   0.2621468600000000  0.6919271499999999  0.7734066600000000   0.8449766800000000  0.7622295700000000  0.3391452200000000   0.5638566199999999  0.7124689799999999  0.8508715900000000   0.4534834900000000  0.4612456000000000  0.4183677200000000   0.0205318400000000  0.5978121500000000  0.7345757300000000   0.4361433800000000  0.2124689800000000  0.1491284100000000   0.1009417800000000  0.5714700600000000  0.9534573100000000   0.4463708100000000  0.1674232900000000  0.8094940800000000   0.3972717800000000  0.4825471700000000  0.5925282800000000   0.0279711700000000  0.6765422500000000  0.1709831300000000   0.9016107300000000  0.2384515800000000  0.4295164800000000   0.2612065100000000  0.2720637700000000  0.4300339900000000   0.1445551900000000  0.1216727900000000  0.1526989900000000   0.9720288300000000  0.1765422500000000  0.8290168700000000   0.0983892700000000  0.7384515800000000  0.5704835200000000   0.2828339000000000  0.7312201100000000  0.4300805100000000   0.6027282199999999  0.9825471700000000  0.4074717200000000   0.5465165100000000  0.9612456000000000  0.5816322800000000   0.7378531400000000  0.1919271500000000  0.2265933400000000   0.6129587200000000  0.0885702900000000  0.0088106100000000vasp-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     2 0.000 0.000 0.000