# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ecbf23b1-86b0-4cb9-9b86-7e2cb555a9bd/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 Sr10P6SO24 / P-3 (147) / materials id 17447](https://mdr.nims.go.jp/datasets/7f2bbbb1-a4d7-4ac8-82c8-374d86f13764)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   2</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  20</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 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 P S Sr   1.0     9.7851906500000005    0.0000000000000000    0.0000000000000000    -4.8925953299999998    8.4742236999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1898213000000002 O P S Sr  24   6   1  10Direct   0.3284314600000000  0.4798364400000000  0.7384596900000000   0.7204547600000000  0.1011864000000000  0.5684785700000000   0.3807316300000000  0.2795452400000000  0.5684785700000000   0.8988136000000000  0.6192683700000000  0.5684785700000000   0.2795452400000000  0.8988136000000000  0.4315214300000000   0.6192683700000000  0.7204547600000000  0.4315214300000000   0.1011864000000000  0.3807316300000000  0.4315214300000000   0.7558738800000000  0.0661608400000000  0.9072032900000000   0.3102869600000000  0.2441261200000000  0.9072032900000000   0.9338391600000000  0.6897130400000000  0.9072032900000000   0.0661608400000000  0.3102869600000000  0.0927967100000000   0.5349345900000000  0.1137454300000000  0.7941609400000000   0.5788108400000000  0.4650654100000000  0.7941609400000000   0.8862545700000000  0.4211891600000000  0.7941609400000000   0.4650654100000000  0.8862545700000000  0.2058390600000000   0.4211891600000000  0.5349345900000000  0.2058390600000000   0.8485950500000000  0.3284314600000000  0.2615403100000000   0.6715685400000000  0.5201635600000001  0.2615403100000000   0.4798364400000000  0.1514049500000000  0.2615403100000000   0.1514049500000000  0.6715685400000000  0.7384596900000000   0.6897130400000000  0.7558738800000000  0.0927967100000000   0.5201635600000001  0.8485950500000000  0.7384596900000000   0.1137454300000000  0.5788108400000000  0.2058390600000000   0.2441261200000000  0.9338391600000000  0.0927967100000000   0.3985108000000000  0.3687990600000000  0.7530508900000000   0.9702882500000000  0.6014892000000001  0.7530508900000000   0.3687990600000000  0.9702882500000000  0.2469491100000000   0.6312009400000000  0.0297117500000000  0.7530508900000000   0.0297117500000000  0.3985108000000000  0.2469491100000000   0.6014892000000001  0.6312009400000000  0.2469491100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2443562100000000  0.9871742600000000  0.7412427400000000   0.0128257400000000  0.2571819700000000  0.7412427400000000   0.7428180300000000  0.7556437900000000  0.7412427400000000   0.9871742600000000  0.7428180300000000  0.2587572600000000   0.7556437900000000  0.0128257400000000  0.2587572600000000   0.2571819700000000  0.2443562100000000  0.2587572600000000   0.3333333300000000  0.6666666700000000  0.4803089900000000   0.6666666700000000  0.3333333300000000  0.5196910100000001   0.3333333300000000  0.6666666700000000  0.9785608099999999   0.6666666700000000  0.3333333300000000  0.0214391900000000vasp-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     3 0.000 0.000 0.000