# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ce16999-12f8-4b25-b23c-66e83b8f7148/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 Na2Ca4ZrNbSi4O17F / P2_1 (4) / materials id 6903](https://mdr.nims.go.jp/datasets/baba739c-1357-457d-a255-3ad3e6c86a5e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  68</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   4</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O F Na Si Ca Zr Nb   1.0     7.2941049700000002    0.0000000000000000    0.0012863500000000     0.0000000000000000   10.2725151900000000    0.0000000000000000    -3.5125191099999999    0.0000000000000000   10.2364866899999996 O F Na Si Ca Zr Nb  34   2   4   8   8   2   2Direct   0.6376881500000000  0.3765623800000000  0.5231504300000001   0.3623118500000000  0.8765623800000000  0.4768495700000000   0.4213031300000000  0.1001929100000000  0.0847245300000000   0.5786968699999999  0.6001929100000001  0.9152754700000000   0.2252851500000000  0.6083002500000000  0.2144475200000000   0.7747148500000001  0.1083002500000000  0.7855524800000000   0.4381984300000000  0.3783640000000000  0.2229009500000000   0.5618015700000000  0.8783640000000000  0.7770990500000000   0.0436205200000000  0.3831428400000000  0.2464857500000000   0.9563794799999999  0.8831428400000000  0.7535142500000001   0.0211308300000000  0.8293501900000000  0.2875814700000000   0.9788691700000000  0.3293501900000000  0.7124185300000000   0.2089735400000000  0.1235324000000000  0.2345764700000000   0.4811576400000000  0.3623821200000000  0.7156899700000000   0.9093102200000001  0.2789996900000000  0.4649195400000000   0.5188423599999998  0.8623821200000000  0.2843100300000000   0.3171876100000000  0.2639816700000000  0.4748236800000000   0.6828123900000000  0.7639816699999999  0.5251763199999999   0.0711860300000000  0.0350832700000000  0.4603072800000000   0.9288139700000000  0.5350832700000000  0.5396927200000000   0.6527233600000000  0.0312428700000000  0.4897081200000000   0.3472766400000000  0.5312428700000000  0.5102918800000000   0.7726034500000000  0.1641715500000000  0.2233205300000000   0.2273965500000000  0.6641715500000001  0.7766794700000000   0.8814742700000000  0.7645626100000000  0.9904451900000000   0.1185257300000000  0.2645626100000000  0.0095548100000000   0.3858427100000000  0.7604033299999999  0.0200255000000000   0.6141572900000001  0.2604033300000000  0.9799745000000000   0.9181811000000000  0.4979136200000000  0.9947951400000000   0.0818189000000000  0.9979136199999999  0.0052048600000000   0.2966948700000000  0.5006380100000001  0.9805911300000000   0.7033051299999999  0.0006380100000000  0.0194088700000000   0.7910264600000000  0.6235324000000000  0.7654235300000000   0.0906897800000000  0.7789996900000000  0.5350804600000000   0.2538771800000000  0.1127331200000000  0.7602950300000000   0.7461228200000001  0.6127331200000000  0.2397049700000000   0.3115674000000000  0.9314535400000000  0.8769302700000000   0.6884326000000001  0.4314535400000000  0.1230697300000000   0.4476746500000000  0.0825885500000000  0.6328856100000000   0.5523253500000000  0.5825885500000000  0.3671143900000000   0.8036669700000000  0.6254201300000000  0.9197501200000000   0.1963330300000000  0.1254201300000000  0.0802498800000000   0.3641792400000000  0.6351180400000001  0.9272863099999999   0.6358207600000000  0.1351180400000000  0.0727136900000000   0.4343873400000000  0.3884355700000000  0.5617668099999999   0.5656126600000000  0.8884355700000000  0.4382331900000000   0.8762199100000000  0.3866928900000000  0.5676373100000001   0.1237800900000000  0.8866928900000000  0.4323626900000000   0.3009263900000000  0.3162993100000000  0.8470892500000000   0.9448999700000000  0.0910293500000000  0.6338750799999999   0.2016156700000000  0.8187313200000000  0.1456140800000000   0.7983843300000000  0.3187313200000000  0.8543859200000000   0.0551000300000000  0.5910293500000000  0.3661249200000000   0.6990736100000000  0.8162993100000000  0.1529107500000000   0.4463891400000000  0.7029286900000000  0.6511980200000000   0.5536108600000000  0.2029286900000000  0.3488019800000000   0.0533740400000000  0.2080717800000000  0.3434506400000000   0.9466259600000000  0.7080717800000000  0.6565493600000001   0.8050730900000000  0.9459638900000000  0.8652592900000000   0.1949269100000000  0.4459638900000000  0.1347407100000000vasp-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