# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f970ae3-38b1-49af-86d2-4dea7732aa58/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 SrZn2(AsO4)2 / P2_1/c (14) / materials id 15740](https://mdr.nims.go.jp/datasets/c2a8bed5-e108-44ee-a56b-5f59ee9fd35f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</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 Zn As Sr   1.0     8.5801621400000005    0.0000000000000000   -0.0155050100000000     0.0000000000000000    9.7443335399999995    0.0000000000000000    -0.3110752100000000    0.0000000000000000    9.2830426100000007 O Zn As Sr  32   8   8   4Direct   0.2606771300000000  0.5669290100000000  0.6661268000000000   0.7393228700000001  0.0669290100000000  0.8338732000000000   0.7393228700000001  0.4330709900000000  0.3338732000000000   0.2606771300000000  0.9330709900000000  0.1661268000000000   0.2173317400000000  0.3705604300000000  0.9981239800000000   0.7826682600000000  0.8705604300000001  0.5018760200000000   0.7826682600000000  0.6294395699999999  0.0018760200000000   0.2173317400000000  0.1294395700000000  0.4981239800000000   0.5704983600000000  0.2997617100000000  0.1182506000000000   0.4295016400000000  0.7997617100000000  0.3817494000000000   0.4295016400000000  0.7002382899999999  0.8817494000000000   0.5704983600000000  0.2002382900000000  0.6182506000000000   0.9167421000000000  0.2926679700000000  0.0682557200000000   0.0832579000000000  0.7926679700000000  0.4317442800000000   0.0832579000000000  0.7073320300000000  0.9317442800000000   0.9167421000000000  0.2073320300000000  0.5682557200000000   0.4383923000000000  0.1249689500000000  0.8856446800000000   0.5616076999999999  0.6249689500000000  0.6143553200000000   0.5616076999999999  0.8750310500000000  0.1143553200000000   0.4383923000000000  0.3750310500000000  0.3856446800000000   0.9723429099999999  0.1032639900000000  0.3020118900000000   0.0276570900000000  0.6032639900000001  0.1979881100000000   0.0276570900000000  0.8967360100000000  0.6979881100000001   0.9723429099999999  0.3967360100000000  0.8020118899999999   0.5209262400000000  0.0656561500000000  0.3105625800000000   0.4790737600000000  0.5656561500000000  0.1894374200000000   0.4790737600000000  0.9343438500000000  0.6894374200000000   0.5209262400000000  0.4343438500000000  0.8105625800000000   0.0736693400000000  0.3674628800000000  0.3805882200000000   0.9263306600000000  0.8674628799999999  0.1194117800000000   0.9263306600000000  0.6325371200000001  0.6194117800000001   0.0736693400000000  0.1325371200000000  0.8805882200000000   0.4236643800000000  0.3151198300000000  0.9510363200000000   0.5763356200000000  0.8151198300000000  0.5489636800000000   0.5763356200000000  0.6848801700000000  0.0489636800000000   0.4236643800000000  0.1848801700000000  0.4510363200000000   0.9280407700000000  0.0738337100000000  0.7211615000000000   0.0719592300000000  0.5738337099999999  0.7788385000000000   0.0719592300000000  0.9261662900000001  0.2788385000000000   0.9280407700000000  0.4261662900000000  0.2211615000000000   0.4401675900000000  0.5825725500000001  0.7486215300000000   0.5598324100000001  0.0825725500000000  0.7513784700000000   0.5598324100000001  0.4174274500000000  0.2513784700000000   0.4401675900000000  0.9174274500000000  0.2486215300000000   0.9499158300000000  0.7967830700000000  0.5627764399999999   0.0500841700000000  0.2967830700000000  0.9372235600000000   0.0500841700000000  0.2032169300000000  0.4372235600000000   0.9499158300000000  0.7032169300000000  0.0627764400000000   0.7486704100000000  0.0833672700000000  0.1149937800000000   0.2513295900000000  0.5833672700000000  0.3850062200000000   0.2513295900000000  0.9166327300000000  0.8850062200000000   0.7486704100000000  0.4166327300000000  0.6149937800000000vasp-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