# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff068d4e-c55c-4865-a59f-716e3a16727e/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 Sr3LaCl9 / Pc (7) / materials id 771883](https://mdr.nims.go.jp/datasets/494b9721-86f6-4f1f-bb5a-f257cbeef398)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 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>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 La Cl   1.0     7.2448779500000002    0.0000000000000000   -0.0033883100000000     0.0000000000000000    6.7724052099999996    0.0000000000000000    -0.9743304699999999    0.0000000000000000   28.3074055499999986 Sr La Cl  12   4  36Direct   0.3274534700000000  0.0302999000000000  0.9313197400000000   0.2926768000000000  0.0060645300000000  0.6924025899999999   0.3274534700000000  0.9697001000000000  0.4313197400000000   0.2926768000000000  0.9939354700000000  0.1924025900000000   0.6847702400000000  0.0182575100000000  0.5680547499999999   0.7181469700000001  0.0150875500000000  0.8077435900000001   0.6847702400000000  0.9817424900000000  0.0680547500000000   0.7181469700000001  0.9849124500000001  0.3077435900000000   0.7861469200000000  0.4838689600000000  0.6922603899999999   0.8204428800000000  0.4808205400000000  0.9307324000000000   0.7861469200000000  0.5161310400000000  0.1922603900000000   0.8204428800000000  0.5191794599999999  0.4307324000000000   0.2107600900000000  0.4841992200000000  0.8068061900000000   0.1836916500000000  0.4655490600000000  0.5676934300000001   0.2107600900000000  0.5158007800000000  0.3068061900000000   0.1836916500000000  0.5344509399999999  0.0676934300000000   0.0202120600000000  0.2013176800000000  0.8684496900000001   0.0090336800000000  0.1889848000000000  0.7505554200000000   0.9994470000000000  0.1928774000000000  0.6289761700000001   0.0202120600000000  0.7986823199999999  0.3684496900000000   0.0090336800000000  0.8110151999999999  0.2505554200000000   0.1025707300000000  0.2789727200000000  0.9917295300000000   0.9994470000000000  0.8071226000000000  0.1289761700000000   0.1535163300000000  0.6693030099999999  0.8951775500000000   0.1025707300000000  0.7210272799999999  0.4917295300000000   0.1627659800000000  0.6096155900000000  0.7061480200000000   0.1535163300000000  0.3306969900000000  0.3951775500000000   0.1627659800000000  0.3903844100000000  0.2061480200000000   0.3448092700000000  0.8679956600000001  0.7967521600000000   0.3553124500000000  0.8123823300000000  0.6008707700000000   0.3448092700000000  0.1320043400000000  0.2967521600000000   0.3553124500000000  0.1876176700000000  0.1008707700000000   0.4108128500000000  0.2436003700000000  0.5097371800000000   0.5052424500000000  0.3170029800000000  0.8674686500000000   0.4960087000000000  0.3103097600000000  0.7505825300000000   0.4842775000000000  0.3046279600000000  0.6287337600000000   0.4108128500000000  0.7563996300000000  0.0097371800000000   0.5052424500000000  0.6829970200000000  0.3674686500000000   0.4960087000000000  0.6896902400000000  0.2505825300000000   0.4842775000000000  0.6953720400000001  0.1287337600000000   0.5981507900000000  0.2409931900000000  0.9902855800000000   0.5981507900000000  0.7590068100000000  0.4902855800000000   0.6570738700000001  0.8434323400000000  0.8991958900000000   0.6702306300000000  0.8866143100000000  0.7021073700000000   0.6570738700000001  0.1565676600000000  0.3991958900000000   0.6702306300000000  0.1133856900000000  0.2021073700000000   0.8454490900000000  0.6110534800000000  0.7973531300000000   0.8692646300000000  0.6605137300000000  0.6006860199999999   0.8454490900000000  0.3889465200000000  0.2973531300000000   0.8692646300000000  0.3394862700000000  0.1006860200000000   0.9224659500000000  0.2560445800000000  0.5099894899999999   0.9224659500000000  0.7439554200000000  0.0099894900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     1 0.000 0.000 0.000