# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35a40ce4-d14f-4807-b8df-fb557cad939c/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 TiSO5 / C2/c (15) / materials id 505270](https://mdr.nims.go.jp/datasets/e3beb724-ebe4-43de-80be-8c34ea2b24f5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Ti S O   1.0     5.1584016899999998    0.0000000000000000   -0.0088421300000000     0.0000000000000000   13.8146510500000002    0.0000000000000000    -0.0545042300000000    0.0000000000000000    9.5110621700000006 Ti S O   8   8  40Direct   0.5000000000000000  0.9121496600000000  0.2500000000000000   0.0000000000000000  0.5878503400000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.4121496600000000  0.2500000000000000   0.5000000000000000  0.0878503400000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2474772300000000  0.6082770100000000  0.4343839400000000   0.7525227700000000  0.6082770100000000  0.0656160600000000   0.2525227700000000  0.8917229900000000  0.5656160600000000   0.7474772300000000  0.8917229900000000  0.9343839400000000   0.7474772300000000  0.1082770100000000  0.4343839400000000   0.2525227700000000  0.1082770100000000  0.0656160600000000   0.7525227700000000  0.3917229900000000  0.5656160600000000   0.2474772300000000  0.3917229900000000  0.9343839400000000   0.4949218400000000  0.6529969000000000  0.0839622900000000   0.5050781600000001  0.6529969000000000  0.4160377100000000   0.0050781600000000  0.8470031000000000  0.9160377100000000   0.9949218399999999  0.8470031000000000  0.5839622900000000   0.2739182800000000  0.9296002500000000  0.4199167600000000   0.7260817200000000  0.9296002500000000  0.0800832400000000   0.2260817200000000  0.5703997500000000  0.5800832400000000   0.7739182800000000  0.5703997500000000  0.9199167600000000   0.2202959100000000  0.5309692699999999  0.3318844900000000   0.7797040900000000  0.5309692699999999  0.1681155100000000   0.2797040900000000  0.9690307300000000  0.6681155100000000   0.7202959099999999  0.9690307300000000  0.8318844900000000   0.3005314600000000  0.8293212000000000  0.1559092500000000   0.6994685400000000  0.8293212000000000  0.3440907500000000   0.1994685400000000  0.6706788000000000  0.8440907500000000   0.8005314600000000  0.6706788000000000  0.6559092500000000   0.0463375600000000  0.6844675900000000  0.4090348500000000   0.9536624400000000  0.6844675900000000  0.0909651500000000   0.4536624400000000  0.8155324100000000  0.5909651499999999   0.5463375600000000  0.8155324100000000  0.9090348500000001   0.9949218399999999  0.1529969000000000  0.0839622900000000   0.0050781600000000  0.1529969000000000  0.4160377100000000   0.5050781600000001  0.3470031000000000  0.9160377100000000   0.4949218400000000  0.3470031000000000  0.5839622900000000   0.7739182800000000  0.4296002500000000  0.4199167600000000   0.2260817200000000  0.4296002500000000  0.0800832400000000   0.7260817200000000  0.0703997500000000  0.5800832400000000   0.2739182800000000  0.0703997500000000  0.9199167600000000   0.7202959099999999  0.0309692700000000  0.3318844900000000   0.2797040900000000  0.0309692700000000  0.1681155100000000   0.7797040900000000  0.4690307300000000  0.6681155100000000   0.2202959100000000  0.4690307300000000  0.8318844900000000   0.8005314600000000  0.3293212000000000  0.1559092500000000   0.1994685400000000  0.3293212000000000  0.3440907500000000   0.6994685400000000  0.1706788000000000  0.8440907500000000   0.3005314600000000  0.1706788000000000  0.6559092500000000   0.5463375600000000  0.1844675900000000  0.4090348500000000   0.4536624400000000  0.1844675900000000  0.0909651500000000   0.9536624400000000  0.3155324100000000  0.5909651499999999   0.0463375600000000  0.3155324100000000  0.9090348500000001vasp-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     4     1     2 0.000 0.000 0.000