# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f300b78-d5de-4e2a-8b7e-197d1800bbed/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 Ca4Ti3O10 / Pbca (61) / materials id 15315](https://mdr.nims.go.jp/datasets/64cdb2ac-06f1-444d-9e65-c52249f4489f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 O Ca Ti   1.0     5.3709083099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4508031199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.8681720099999986 O Ca Ti  40  16  12Direct   0.7079314600000000  0.2082822100000000  0.5114335600000000   0.2079314600000000  0.2917177900000000  0.4885664400000000   0.2920685400000000  0.7082822100000000  0.9885664400000000   0.7920685400000000  0.7917177900000000  0.0114335600000000   0.2920685400000000  0.7917177900000000  0.4885664400000000   0.7920685400000000  0.7082822100000000  0.5114335600000000   0.7079314600000000  0.2917177900000000  0.0114335600000000   0.2079314600000000  0.2082822100000000  0.9885664400000000   0.7909313500000000  0.7105809199999999  0.3480049300000000   0.2909313500000000  0.7894190800000001  0.6519950700000000   0.2090686500000000  0.2105809200000000  0.1519950700000000   0.7090686500000001  0.2894190800000000  0.8480049300000000   0.2090686500000000  0.2894190800000000  0.6519950700000000   0.7090686500000001  0.2105809200000000  0.3480049300000000   0.7909313500000000  0.7894190800000001  0.8480049300000000   0.2909313500000000  0.7105809199999999  0.1519950700000000   0.9314489500000001  0.9784486500000000  0.7127421400000000   0.2088331300000000  0.2930141200000000  0.3696261500000000   0.7911668700000000  0.7930141200000000  0.1303738500000000   0.2911668700000000  0.7069858800000000  0.8696261500000000   0.7911668700000000  0.7069858800000000  0.6303738500000000   0.2911668700000000  0.7930141200000000  0.3696261500000000   0.2088331300000000  0.2069858800000000  0.8696261500000000   0.7088331299999999  0.2930141200000000  0.1303738500000000   0.0685510500000000  0.0215513500000000  0.2872578600000000   0.5685510499999999  0.4784486500000000  0.7127421400000000   0.9314489500000001  0.5215513500000000  0.2127421400000000   0.4314489500000000  0.9784486500000000  0.7872578600000000   0.4227599600000000  0.9806724600000000  0.0705892400000000   0.9227599600000000  0.5193275399999999  0.9294107600000000   0.5772400400000000  0.4806724600000000  0.4294107600000000   0.0772400400000000  0.0193275400000000  0.5705892400000000   0.5772400400000000  0.0193275400000000  0.9294107600000000   0.0772400400000000  0.4806724600000000  0.0705892400000000   0.4227599600000000  0.5193275399999999  0.5705892400000000   0.9227599600000000  0.9806724600000000  0.4294107600000000   0.5685510499999999  0.0215513500000000  0.2127421400000000   0.0685510500000000  0.4784486500000000  0.7872578600000000   0.4314489500000000  0.5215513500000000  0.2872578600000000   0.7088331299999999  0.2069858800000000  0.6303738500000000   0.5065246999999999  0.5423864900000002  0.0696931900000000   0.0065247000000000  0.9576135099999999  0.9303068100000000   0.4934753000000000  0.0423864900000000  0.4303068100000000   0.9934753000000000  0.4576135100000000  0.5696931900000000   0.4934753000000000  0.4576135100000000  0.9303068100000000   0.9934753000000000  0.0423864900000000  0.0696931900000000   0.5065246999999999  0.9576135099999999  0.5696931900000000   0.0065247000000000  0.5423864900000002  0.4303068100000000   0.9928797100000000  0.9552123100000000  0.2052291800000000   0.4928797100000000  0.5447876899999999  0.7947708200000000   0.0071202900000000  0.4552123100000000  0.2947708200000000   0.5071202900000000  0.0447876900000000  0.7052291800000000   0.4928797100000000  0.9552123100000000  0.2947708200000000   0.9928797100000000  0.5447876899999999  0.7052291800000000   0.5071202900000000  0.4552123100000000  0.2052291800000000   0.0071202900000000  0.0447876900000000  0.7947708200000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5006583100000002  0.9910847800000000  0.1424170300000000   0.0006583100000000  0.5089152200000000  0.8575829699999999   0.4993416900000000  0.4910847800000000  0.3575829700000000   0.9993416899999999  0.0089152200000000  0.6424170300000001   0.4993416900000000  0.0089152200000000  0.8575829699999999   0.9993416899999999  0.4910847800000000  0.1424170300000000   0.5006583100000002  0.5089152200000000  0.6424170300000001   0.0006583100000000  0.9910847800000000  0.3575829700000000vasp-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     4     1 0.000 0.000 0.000