# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4d6d56e6-23d2-48a1-bb75-71a4a695db76/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 PH6SN3 / Pbca (61) / materials id 707324](https://mdr.nims.go.jp/datasets/73f59a06-4c5f-4995-8fc8-277ee883ed63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 P H S N   1.0     8.8787866900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4570456699999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4639814900000001 P H S N   8  48   8  24Direct   0.3329963900000000  0.9143051799999999  0.3433274800000000   0.8329963900000000  0.5856948200000001  0.6566725200000000   0.6670036100000001  0.4143051800000000  0.1566725200000000   0.1670036100000000  0.0856948200000000  0.8433274800000000   0.6670036100000001  0.0856948200000000  0.6566725200000000   0.1670036100000000  0.4143051800000000  0.3433274800000000   0.3329963900000000  0.5856948200000001  0.8433274800000000   0.8329963900000000  0.9143051799999999  0.1566725200000000   0.5101049900000000  0.0557230900000000  0.2528176500000000   0.0101049900000000  0.4442769100000000  0.7471823500000000   0.4898950100000000  0.5557230900000000  0.2471823500000000   0.9898950100000000  0.9442769100000000  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0.4919985900000000  0.1374190600000000  0.5002446199999999   0.9919985900000000  0.3625809400000000  0.4997553800000000   0.5080014100000000  0.6374190600000000  0.9997553800000000   0.0080014100000000  0.8625809400000000  0.0002446200000000   0.4445500100000000  0.7156073500000000  0.4229612700000000   0.9445500100000001  0.7843926500000000  0.5770387299999999   0.5554499900000001  0.2156073500000000  0.0770387300000000   0.0554499900000000  0.2843926500000000  0.9229612700000001   0.5554499900000001  0.2843926500000000  0.5770387299999999   0.0554499900000000  0.2156073500000000  0.4229612700000000   0.4445500100000000  0.7843926500000000  0.9229612700000001   0.9445500100000001  0.7156073500000000  0.0770387300000000   0.3860009500000000  0.7986043600000000  0.1561420100000000   0.8860009500000000  0.7013956400000000  0.8438579900000001   0.6139990500000000  0.2986043600000000  0.3438579900000000   0.1139990500000000  0.2013956400000000  0.6561420099999999   0.6139990500000000  0.2013956400000000  0.8438579900000001   0.1139990500000000  0.2986043600000000  0.1561420100000000   0.3860009500000000  0.7013956400000000  0.6561420099999999   0.8860009500000000  0.7986043600000000  0.3438579900000000   0.1986714900000000  0.8353242100000000  0.1697160200000000   0.6986714900000000  0.6646757900000000  0.8302839800000000   0.8013285100000000  0.3353242100000000  0.3302839800000000   0.3013285100000000  0.1646757900000000  0.6697160200000001   0.8013285100000000  0.1646757900000000  0.8302839800000000   0.3013285100000000  0.3353242100000000  0.1697160200000000   0.1986714900000000  0.6646757900000000  0.6697160200000001   0.6986714900000000  0.8353242100000000  0.3302839800000000   0.1415628900000000  0.9557625900000000  0.4306303900000000   0.6415628900000000  0.5442374100000000  0.5693696100000001   0.8584371100000000  0.4557625900000000  0.0693696100000000   0.3584371100000000  0.0442374100000000  0.9306303900000000   0.8584371100000000  0.0442374100000000  0.5693696100000001   0.3584371100000000  0.4557625900000000  0.4306303900000000   0.1415628900000000  0.5442374100000000  0.9306303900000000   0.6415628900000000  0.9557625900000000  0.0693696100000000   0.4217535400000000  0.0667792800000000  0.3170963200000000   0.9217535400000000  0.4332207200000000  0.6829036800000000   0.5782464600000000  0.5667792800000000  0.1829036800000000   0.0782464600000000  0.9332207200000000  0.8170963200000000   0.5782464600000000  0.9332207200000000  0.6829036800000000   0.0782464600000000  0.5667792800000000  0.3170963200000000   0.4217535400000000  0.4332207200000000  0.8170963200000000   0.9217535400000000  0.0667792800000000  0.1829036800000000   0.4689126300000000  0.8219389300000000  0.4137141000000000   0.9689126300000001  0.6780610700000000  0.5862859000000000   0.5310873699999998  0.3219389300000000  0.0862859000000000   0.0310873700000000  0.1780610700000000  0.9137141000000000   0.5310873699999998  0.1780610700000000  0.5862859000000000   0.0310873700000000  0.3219389300000000  0.4137141000000000   0.4689126300000000  0.6780610700000000  0.9137141000000000   0.9689126300000001  0.8219389300000000  0.0862859000000000   0.2969696800000000  0.8115131100000000  0.2179241300000000   0.7969696800000000  0.6884868900000001  0.7820758700000000   0.7030303200000000  0.3115131100000000  0.2820758700000000   0.2030303200000000  0.1884868900000000  0.7179241300000000   0.7030303200000000  0.1884868900000000  0.7820758700000000   0.2030303200000000  0.3115131100000000  0.2179241300000000   0.2969696800000000  0.6884868900000001  0.7179241300000000   0.7969696800000000  0.8115131100000000  0.2820758700000000vasp-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     2     2 0.000 0.000 0.000