# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e23d7ee0-2632-49cc-a4c2-fbc17cd63ea1/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 Ba3SnP3 / P2_1/c (14) / materials id 540923](https://mdr.nims.go.jp/datasets/ae6a5be7-eeb4-46ae-921f-474c4fb7e810)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Sn P   1.0     8.7361391400000006    0.0000000000000000    0.0135867000000000     0.0000000000000000   12.6616744400000005    0.0000000000000000    -3.4899288300000002    0.0000000000000000    7.8325129599999999 Ba Sn P  12   4  12Direct   0.7308188099999999  0.0697812300000000  0.1985379600000000   0.2691811900000000  0.5697812300000000  0.3014620400000000   0.2691811900000000  0.9302187700000000  0.8014620400000000   0.7308188099999999  0.4302187700000000  0.6985379600000000   0.0584863500000000  0.2046568200000000  0.6781261599999999   0.9415136500000000  0.7046568200000001  0.8218738400000000   0.9415136500000000  0.7953431800000000  0.3218738400000000   0.0584863500000000  0.2953431800000000  0.1781261600000000   0.5023332700000001  0.6642066200000001  0.0085883200000000   0.4976667300000000  0.1642066200000000  0.4914116800000000   0.4976667300000000  0.3357933800000000  0.9914116800000000   0.5023332700000001  0.8357933800000000  0.5085883200000000   0.1651250100000000  0.9939436800000000  0.1399838400000000   0.8348749900000000  0.4939436800000000  0.3600161600000000   0.8348749900000000  0.0060563200000000  0.8600161600000000   0.1651250100000000  0.5060563200000000  0.6399838400000000   0.7564141700000000  0.1981057000000000  0.8733919300000000   0.2435858300000000  0.6981056999999999  0.6266080700000001   0.2435858300000000  0.8018943000000001  0.1266080700000000   0.7564141700000000  0.3018943000000000  0.3733919300000000   0.8445107000000001  0.9702232100000000  0.5787271800000000   0.1554893000000000  0.4702232100000000  0.9212728200000000   0.1554893000000000  0.0297767900000000  0.4212728200000000   0.8445107000000001  0.5297767900000000  0.0787271800000000   0.3333566100000000  0.3659776900000000  0.5677580500000000   0.6666433899999999  0.8659776900000000  0.9322419500000000   0.6666433899999999  0.6340223100000000  0.4322419500000000   0.3333566100000000  0.1340223100000000  0.0677580500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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