# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/13f73598-8271-4239-8be1-46f980be4136/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 Ba3(SnP2)2 / P2_1/c (14) / materials id 2911](https://mdr.nims.go.jp/datasets/a3d7cd46-60db-49a6-95e9-9ad77dd94bbc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</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>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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/POSCAR-unitcell P Sn Ba   1.0     7.8697030899999998    0.0000000000000000    0.0133005400000000     0.0000000000000000   19.2055080400000016    0.0000000000000000    -3.0354983099999999    0.0000000000000000    7.2198288000000002 P Sn Ba  16   8  12Direct   0.9415181600000000  0.3094846500000000  0.3149055500000000   0.0584818400000000  0.8094846500000000  0.1850944500000000   0.0584818400000000  0.6905153500000001  0.6850944500000000   0.9415181600000000  0.1905153500000000  0.8149055500000000   0.9705920600000000  0.0718963200000000  0.2838668200000000   0.0294079400000000  0.5718963200000000  0.2161331800000000   0.0294079400000000  0.9281036800000000  0.7161331799999999   0.9705920600000000  0.4281036800000000  0.7838668200000000   0.4327593300000000  0.1800054400000000  0.3022874300000000   0.5672406700000000  0.6800054400000000  0.1977125700000000   0.5672406700000000  0.8199945600000000  0.6977125700000000   0.4327593300000000  0.3199945600000000  0.8022874300000000   0.5259567100000000  0.9424740300000000  0.2118365800000000   0.5259567100000000  0.5575259699999999  0.7118365799999999   0.4740432900000000  0.0575259700000000  0.7881634200000001   0.4740432900000000  0.4424740300000000  0.2881634200000000   0.1462515000000000  0.3790280300000000  0.5876313600000000   0.8537485000000000  0.8790280300000000  0.9123686400000000   0.8537485000000000  0.6209719700000000  0.4123686400000000   0.1462515000000000  0.1209719700000000  0.0876313600000000   0.7276745700000000  0.9944584000000000  0.0548856700000000   0.7276745700000000  0.5055415999999999  0.5548856700000000   0.2723254300000000  0.0055416000000000  0.9451143300000000   0.2723254300000000  0.4944584000000000  0.4451143300000000   0.2039909900000000  0.3118199800000000  0.0694207000000000   0.7960090100000000  0.8118199800000000  0.4305793000000000   0.7960090100000000  0.6881800200000000  0.9305793000000000   0.2039909900000000  0.1881800200000000  0.5694207000000000   0.2667429000000000  0.9381788700000000  0.4524968200000000   0.7332571000000000  0.4381788700000000  0.0475031800000000   0.7332571000000000  0.0618211300000000  0.5475031800000000   0.2667429000000000  0.5618211300000000  0.9524968200000000   0.3171659800000000  0.6948077600000000  0.4479485800000000   0.6828340200000000  0.1948077600000000  0.0520514200000000   0.6828340200000000  0.3051922400000000  0.5520514200000000   0.3171659800000000  0.8051922400000000  0.9479485800000000vasp-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     3     1     3 0.000 0.000 0.000