# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/972836e2-0e05-4644-b4ca-108e4f137a2e/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 Na4P3H3O11 / Pbcn (60) / materials id 774455](https://mdr.nims.go.jp/datasets/8d361265-3a5e-4ebd-a067-74ced4c80c56)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  44</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 Na P H O   1.0     6.8617793499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0732492499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8578716199999992 Na P H O  16  12  12  44Direct   0.8108339300000000  0.1941129300000000  0.4931813000000000   0.8108339300000000  0.8058870700000000  0.9931813000000000   0.7868765700000000  0.0955425800000000  0.1859337100000000   0.7868765700000000  0.9044574200000000  0.6859337100000000   0.7131234300000000  0.4044574200000000  0.6859337100000000   0.7131234300000000  0.5955425800000000  0.1859337100000000   0.6891660700000000  0.6941129300000000  0.4931813000000000   0.6891660700000000  0.3058870700000000  0.9931813000000000   0.3108339300000000  0.3058870700000000  0.5068187000000000   0.3108339300000000  0.6941129300000000  0.0068187000000000   0.2868765700000000  0.5955425800000000  0.3140662900000000   0.2868765700000000  0.4044574200000000  0.8140662900000000   0.2131234300000000  0.0955425800000000  0.3140662900000000   0.2131234300000000  0.9044574200000000  0.8140662900000000   0.1891660700000000  0.1941129300000000  0.0068187000000000   0.1891660700000000  0.8058870700000000  0.5068187000000000   0.0000000000000000  0.3386002800000000  0.2500000000000000   0.0000000000000000  0.6613997200000000  0.7500000000000000   0.7927521300000000  0.0633313700000000  0.9026342500000000   0.7927521300000000  0.9366686300000000  0.4026342500000000   0.7072478700000000  0.4366686300000000  0.4026342500000000   0.7072478700000000  0.5633313700000000  0.9026342500000000   0.5000000000000000  0.8386002800000000  0.2500000000000000   0.5000000000000000  0.1613997200000000  0.7500000000000000   0.2927521300000000  0.4366686300000000  0.0973657500000000   0.2927521300000000  0.5633313700000000  0.5973657500000000   0.2072478700000000  0.0633313700000000  0.5973657500000000   0.2072478700000000  0.9366686300000000  0.0973657500000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.9602506000000000  0.7421674200000000  0.3113302900000000   0.9602506000000000  0.2578325800000000  0.8113302900000000   0.5397494000000000  0.2421674200000000  0.3113302900000000   0.5397494000000000  0.7578325800000000  0.8113302900000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.4602506000000000  0.7578325800000000  0.6886697100000000   0.4602506000000000  0.2421674200000000  0.1886697100000000   0.0397494000000000  0.2578325800000000  0.6886697100000000   0.0397494000000000  0.7421674200000000  0.1886697100000000   0.0000000000000000  0.6893243300000000  0.2500000000000000   0.0000000000000000  0.3106756700000000  0.7500000000000000   0.9283928100000000  0.2755276200000000  0.1489749200000000   0.9283928100000000  0.7244723800000000  0.6489749200000000   0.9065921600000000  0.0413552400000000  0.3805840900000000   0.9065921600000000  0.9586447600000000  0.8805840900000000   0.9021006200000000  0.1721657400000000  0.9131526200000000   0.9021006200000000  0.8278342599999999  0.4131526200000000   0.8513421700000000  0.4468424900000000  0.5035214000000000   0.8513421700000000  0.5531575100000000  0.0035214000000000   0.8378273000000001  0.4279630800000000  0.2872008200000000   0.8378273000000001  0.5720369199999999  0.7872008200000000   0.6621726999999999  0.0720369200000000  0.7872008200000000   0.6621726999999999  0.9279630800000001  0.2872008200000000   0.6486578300000000  0.0531575100000000  0.0035214000000000   0.6486578300000000  0.9468424900000000  0.5035214000000000   0.5978993800000000  0.3278342600000000  0.4131526200000000   0.5978993800000000  0.6721657400000001  0.9131526200000000   0.5934078400000000  0.5413552400000000  0.3805840900000000   0.5934078400000000  0.4586447600000000  0.8805840900000000   0.5716071899999999  0.2244723800000000  0.6489749200000000   0.5716071899999999  0.7755276200000000  0.1489749200000000   0.5000000000000000  0.1893243300000000  0.2500000000000000   0.5000000000000000  0.8106756700000000  0.7500000000000000   0.4283928100000000  0.2244723800000000  0.8510250800000000   0.4283928100000000  0.7755276200000000  0.3510250800000000   0.4065921600000000  0.5413552400000000  0.1194159100000000   0.4065921600000000  0.4586447600000000  0.6194159100000001   0.4021006200000000  0.3278342600000000  0.0868473800000000   0.4021006200000000  0.6721657400000001  0.5868473800000000   0.3513421700000000  0.0531575100000000  0.4964786000000000   0.3513421700000000  0.9468424900000000  0.9964786000000000   0.3378273000000000  0.0720369200000000  0.7127991800000000   0.3378273000000000  0.9279630800000001  0.2127991800000000   0.1621727000000000  0.4279630800000000  0.2127991800000000   0.1621727000000000  0.5720369199999999  0.7127991800000000   0.1486578300000000  0.5531575100000000  0.4964786000000000   0.1486578300000000  0.4468424900000000  0.9964786000000000   0.0978993800000000  0.1721657400000000  0.5868473800000000   0.0978993800000000  0.8278342599999999  0.0868473800000000   0.0934078400000000  0.0413552400000000  0.1194159100000000   0.0934078400000000  0.9586447600000000  0.6194159100000001   0.0716071900000000  0.2755276200000000  0.3510250800000000   0.0716071900000000  0.7244723800000000  0.8510250800000000vasp-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     3     2     2 0.000 0.000 0.000