# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0de8c7bc-fb49-4c34-aa31-1f6b918a4e94/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 Sr3Al2Cl2O5 / P2_12_12_1 (19) / materials id 559224](https://mdr.nims.go.jp/datasets/6c6d266f-187b-4c84-bff6-7b029a1cb92a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  40</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 Sr Al Cl O   1.0     9.3863006700000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4003623199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3960226799999997 Sr Al Cl O  12   8   8  20Direct   0.9764573300000000  0.7478293000000000  0.0874222200000000   0.5874518399999999  0.4873097700000000  0.2345045400000000   0.7651882500000000  0.9125243900000000  0.5019257200000000   0.2651882500000000  0.5874756100000000  0.4980742800000000   0.7348117500000000  0.0874756100000000  0.0019257200000000   0.2348117500000000  0.4125243900000000  0.9980742800000000   0.4764573300000000  0.7521707000000000  0.9125777800000000   0.9125481600000001  0.5126902300000000  0.7345045400000000   0.5235426700000000  0.2521707000000000  0.5874222200000000   0.0235426700000000  0.2478293000000000  0.4125777800000000   0.0874518400000000  0.0126902300000000  0.7654954600000000   0.4125481600000000  0.9873097700000000  0.2654954600000000   0.5928271500000000  0.3979799600000000  0.9007988300000001   0.3974184800000000  0.0934505300000000  0.9038894200000001   0.6025815200000000  0.5934505299999999  0.5961105799999999   0.4071728500000000  0.8979799600000000  0.5992011699999999   0.1025815200000000  0.9065494700000000  0.4038894200000000   0.8974184800000000  0.4065494700000000  0.0961105800000000   0.9071728500000000  0.6020200400000000  0.4007988300000000   0.0928271500000000  0.1020200400000000  0.0992011700000000   0.6724365600000000  0.7995020800000000  0.2069967000000000   0.3275634400000000  0.2995020800000000  0.2930033000000000   0.2834157600000000  0.6872584800000000  0.1812313600000000   0.1724365600000000  0.7004979200000000  0.7930033000000000   0.7165842400000000  0.1872584800000000  0.3187686400000000   0.7834157600000000  0.8127415200000000  0.8187686400000000   0.2165842400000000  0.3127415200000000  0.6812313600000000   0.8275634400000000  0.2004979200000000  0.7069966999999999   0.4895119700000000  0.7350451499999999  0.6462169300000000   0.0050186200000000  0.0114232400000000  0.5218418000000000   0.0104880300000000  0.2649548500000000  0.1462169300000000   0.8527439000000000  0.5159200900000001  0.2431121000000000   0.7333434300000000  0.3535219400000000  0.0196759900000000   0.9949813800000000  0.5114232399999998  0.9781582000000000   0.5050186200000000  0.4885767600000000  0.4781582000000000   0.3527439000000000  0.9840799099999999  0.7568878999999999   0.2666565700000000  0.8535219400000000  0.4803240100000000   0.9895119700000000  0.7649548500000000  0.3537830700000000   0.2333434300000000  0.1464780600000000  0.9803240100000000   0.1472561000000000  0.0159200900000000  0.2568879000000000   0.5227917500000000  0.0071202600000000  0.5034166600000001   0.5104880300000000  0.2350451500000000  0.8537830700000000   0.9772082500000000  0.9928797400000000  0.0034166600000000   0.4772082500000000  0.5071202600000000  0.9965833400000000   0.7666565700000000  0.6464780600000000  0.5196759900000000   0.6472561000000000  0.4840799100000000  0.7431121000000001   0.4949813800000000  0.9885767600000001  0.0218418000000000   0.0227917500000000  0.4928797400000000  0.4965833400000000vasp-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