# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4548a180-af8c-47d2-8a15-e7e3a5341bce/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 FeP4 / C2/c (15) / materials id 570553](https://mdr.nims.go.jp/datasets/8208a451-0b82-4cdb-ab2c-d4920181f9f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  96</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 = 381.209400     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 Fe P   1.0     5.0087058799999999    0.0000000000000000    0.0019989800000000     0.0000000000000000   10.2964664799999994    0.0000000000000000    -0.1808171800000000    0.0000000000000000   10.9718519800000003 Fe P   8  32Direct   0.5000000000000000  0.4250070800000000  0.2500000000000000   0.0000000000000000  0.0749929200000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.9250070800000000  0.2500000000000000   0.5000000000000000  0.5749929200000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0590192900000000  0.3960302600000000  0.5238538100000000   0.5590192899999999  0.1039697400000000  0.0238538100000000   0.0374307800000000  0.0936367600000000  0.5505052800000000   0.9625692200000000  0.0936367600000000  0.9494947200000000   0.4409807100000000  0.1039697400000000  0.4761461900000000   0.2029189900000000  0.4270678600000000  0.7160989900000000   0.7029189900000000  0.0729321400000000  0.2160989900000000   0.5374307800000000  0.4063632400000000  0.0505052800000000   0.2024792500000000  0.2698197300000000  0.2063006400000000   0.2970810100000000  0.0729321400000000  0.2839010100000000   0.9409807100000001  0.3960302600000000  0.9761461900000000   0.7970810100000000  0.4270678600000000  0.7839010100000000   0.7024792500000000  0.2301802700000000  0.7063006400000000   0.4625692200000000  0.4063632400000000  0.4494947200000000   0.7975207500000000  0.2698197300000000  0.2936993600000000   0.2975207500000000  0.2301802700000000  0.7936993600000000   0.5590192899999999  0.8960302600000000  0.5238538100000000   0.0590192900000000  0.6039697399999999  0.0238538100000000   0.5374307800000000  0.5936367600000000  0.5505052800000000   0.4625692200000000  0.5936367600000000  0.9494947200000000   0.9409807100000001  0.6039697399999999  0.4761461900000000   0.7029189900000000  0.9270678600000000  0.7160989900000000   0.2029189900000000  0.5729321400000000  0.2160989900000000   0.0374307800000000  0.9063632400000000  0.0505052800000000   0.7024792500000000  0.7698197300000000  0.2063006400000000   0.7970810100000000  0.5729321400000000  0.2839010100000000   0.4409807100000000  0.8960302600000000  0.9761461900000000   0.2970810100000000  0.9270678600000000  0.7839010100000000   0.2024792500000000  0.7301802700000000  0.7063006400000000   0.9625692200000000  0.9063632400000000  0.4494947200000000   0.2975207500000000  0.7698197300000000  0.2936993600000000   0.7975207500000000  0.7301802700000000  0.7936993600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 381.209400     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     2     2 0.000 0.000 0.000