# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3604a5d8-ced0-434a-949b-d52410d3292b/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 LiSnPO4 / Pna2_1 (33) / materials id 27017](https://mdr.nims.go.jp/datasets/229a0064-114c-4d00-830f-824aee6f2d68)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O P Sn   1.0     8.1087951599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.3691738399999984    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9131616100000004 Li O P Sn   8  32   8   8Direct   0.0102717400000000  0.9434611400000000  0.9482291900000001   0.1753195900000000  0.3462291200000000  0.4383395800000000   0.3246804100000000  0.8462291200000001  0.9383395800000000   0.4897282600000000  0.4434611400000000  0.4482291900000000   0.5102717400000000  0.5565388600000001  0.9482291900000001   0.6753195900000000  0.1537708800000000  0.4383395800000000   0.8246804100000000  0.6537708799999999  0.9383395800000000   0.9897282600000000  0.0565388600000000  0.4482291900000000   0.0521516600000000  0.6405447300000000  0.8082804000000000   0.0958749400000000  0.9706374300000000  0.3032771900000000   0.0984734900000000  0.4716323400000000  0.8717746600000000   0.1424602400000000  0.1342008400000000  0.3955050000000000   0.1685447800000000  0.6883604500000000  0.2551761300000000   0.2142149200000000  0.9234778500000000  0.7509238100000000   0.2164903500000000  0.7567880300000001  0.8147950200000000   0.2533891800000000  0.8508061099999999  0.3200558000000000   0.2466108200000000  0.3508061100000000  0.8200558000000000   0.2835096500000000  0.2567880300000000  0.3147950200000000   0.2857850800000000  0.4234778500000000  0.2509238100000000   0.3314552200000000  0.1883604500000000  0.7551761299999999   0.3575397600000000  0.6342008400000000  0.8955050000000000   0.4015265100000000  0.9716323400000000  0.3717746600000000   0.4041250600000000  0.4706374300000000  0.8032771900000000   0.4478483400000000  0.1405447300000000  0.3082804000000000   0.5521516600000000  0.8594552700000000  0.8082804000000000   0.5958749400000001  0.5293625700000000  0.3032771900000000   0.5984734899999999  0.0283676600000000  0.8717746600000000   0.6424602400000000  0.3657991600000000  0.3955050000000000   0.6685447799999999  0.8116395500000000  0.2551761300000000   0.7142149200000000  0.5765221500000000  0.7509238100000000   0.7164903499999999  0.7432119699999999  0.8147950200000000   0.7533891800000000  0.6491938900000001  0.3200558000000000   0.7466108200000000  0.1491938900000000  0.8200558000000000   0.7835096500000001  0.2432119700000000  0.3147950200000000   0.7857850800000000  0.0765221500000000  0.2509238100000000   0.8314552200000001  0.3116395500000000  0.7551761299999999   0.8575397600000000  0.8657991600000000  0.8955050000000000   0.9015265100000001  0.5283676600000000  0.3717746600000000   0.9041250600000000  0.0293625700000000  0.8032771900000000   0.9478483400000000  0.3594552700000000  0.3082804000000000   0.2032076800000000  0.6792767600000000  0.9461984300000000   0.2366090500000000  0.9293771800000000  0.4424951800000000   0.2633909500000000  0.4293771800000000  0.9424951800000000   0.2967923200000000  0.1792767600000000  0.4461984300000000   0.7032076800000000  0.8207232400000000  0.9461984300000000   0.7366090500000000  0.5706228200000000  0.4424951800000000   0.7633909500000000  0.0706228200000000  0.9424951800000000   0.7967923200000000  0.3207232400000000  0.4461984300000000   0.0512456400000000  0.7787144400000000  0.4687016600000000   0.1624681300000000  0.5556240700000000  0.5274179600000000   0.3375318700000000  0.0556240700000000  0.0274179600000000   0.4487543600000000  0.2787144400000000  0.9687016600000000   0.5512456400000000  0.7212855600000000  0.4687016600000000   0.6624681299999999  0.9443759300000000  0.5274179600000000   0.8375318700000001  0.4443759300000000  0.0274179600000000   0.9487543600000000  0.2212855600000000  0.9687016600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1     4 0.000 0.000 0.000