# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0c70dd4-4594-4ba7-bd40-28cd04159352/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 NaZr2(PO4)3 / R-3c (167) / materials id 6475](https://mdr.nims.go.jp/datasets/14e09028-50d0-48ac-ab69-305e83e59819)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  18</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Na P Zr   1.0     8.8596434100000003    0.0000000000000000    0.0000000000000000    -4.4298216999999998    7.6726762600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.7024939199999984 O Na P Zr  72   6  18  12Direct   0.3569487000000000  0.8599233200000000  0.0807725300000000   0.1400766800000000  0.4970253700000000  0.0807725300000000   0.5029746300000000  0.6430513000000000  0.0807725300000000   0.1932566500000000  0.0236153700000000  0.0858941400000000   0.9763846300000000  0.1696412900000000  0.0858941400000000   0.8303587100000001  0.8067433500000000  0.0858941400000000   0.3097179600000000  0.4734100100000000  0.2525608100000000   0.5265899900000000  0.8363079600000000  0.2525608100000000   0.1636920400000000  0.6902820400000000  0.2525608100000000   0.4734100100000000  0.3097179600000000  0.2474391900000000   0.6902820400000000  0.1636920400000000  0.2474391900000000   0.8363079600000000  0.5265899900000000  0.2474391900000000   0.6541337800000000  0.5186411000000000  0.1387405400000000   0.8645073300000000  0.3458662200000000  0.1387405400000000   0.4813589000000000  0.1354926700000000  0.1387405400000000   0.6791995500000000  0.5311739900000000  0.0279261300000000   0.8519744400000000  0.3208004500000000  0.0279261300000000   0.4688260100000000  0.1480255600000000  0.0279261300000000   0.0125328900000000  0.8146922300000000  0.1945927900000000   0.8021593400000000  0.9874671100000000  0.1945927900000000   0.1853077700000000  0.1978406600000000  0.1945927900000000   0.9874671100000000  0.8021593400000000  0.3054072100000000   0.8146922300000000  0.0125328900000000  0.3054072100000000   0.1978406600000000  0.1853077700000000  0.3054072100000000   0.0236153700000000  0.1932566500000000  0.4141058600000000   0.8067433500000000  0.8303587100000001  0.4141058600000000   0.1696412900000000  0.9763846300000000  0.4141058600000000   0.8599233200000000  0.3569487000000000  0.4192274700000000   0.6430513000000000  0.5029746300000000  0.4192274700000000   0.4970253700000000  0.1400766800000000  0.4192274700000000   0.9763846300000000  0.8067433500000000  0.5858941400000000   0.1932566500000000  0.1696412900000000  0.5858941400000000   0.8303587100000001  0.0236153700000000  0.5858941400000000   0.1400766800000000  0.6430513000000000  0.5807725300000000   0.3569487000000000  0.4970253700000000  0.5807725300000000   0.5029746300000000  0.8599233200000000  0.5807725300000000   0.3208004500000000  0.8519744400000000  0.4720738700000000   0.5311739900000000  0.6791995500000000  0.4720738700000000   0.1480255600000000  0.4688260100000000  0.4720738700000000   0.3458662200000000  0.8645073300000000  0.3612594600000000   0.5186411000000000  0.6541337800000000  0.3612594600000000   0.1354926700000000  0.4813589000000000  0.3612594600000000   0.6791995500000000  0.1480255600000000  0.5279261300000000   0.4688260100000000  0.3208004500000000  0.5279261300000000   0.8519744400000000  0.5311739900000000  0.5279261300000000   0.6541337800000000  0.1354926700000000  0.6387405400000000   0.4813589000000000  0.3458662200000000  0.6387405400000000   0.8645073300000000  0.5186411000000000  0.6387405400000000   0.6902820400000000  0.5265899900000000  0.7474391899999999   0.4734100100000000  0.1636920400000000  0.7474391899999999   0.8363079600000000  0.3097179600000000  0.7474391899999999   0.5265899900000000  0.6902820400000000  0.7525608100000000   0.3097179600000000  0.8363079600000000  0.7525608100000000   0.1636920400000000  0.4734100100000000  0.7525608100000000   0.6430513000000000  0.1400766800000000  0.9192274700000000   0.8599233200000000  0.5029746300000000  0.9192274700000000   0.4970253700000000  0.3569487000000000  0.9192274700000000   0.8067433500000000  0.9763846300000000  0.9141058600000000   0.0236153700000000  0.8303587100000001  0.9141058600000000   0.1696412900000000  0.1932566500000000  0.9141058600000000   0.9874671100000000  0.1853077700000000  0.8054072100000000   0.1978406600000000  0.0125328900000000  0.8054072100000000   0.8146922300000000  0.8021593400000000  0.8054072100000000   0.0125328900000000  0.1978406600000000  0.6945927900000000   0.1853077700000000  0.9874671100000000  0.6945927900000000   0.8021593400000000  0.8146922300000000  0.6945927900000000   0.3458662200000000  0.4813589000000000  0.8612594600000000   0.1354926700000000  0.6541337800000000  0.8612594600000000   0.5186411000000000  0.8645073300000000  0.8612594600000000   0.3208004500000000  0.4688260100000000  0.9720738700000000   0.1480255600000000  0.6791995500000000  0.9720738700000000   0.5311739900000000  0.8519744400000000  0.9720738700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.7090565400000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.7090565400000000  0.2500000000000000   0.9576101299999999  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.6242768000000001  0.0833333300000000   0.2909434600000000  0.2909434600000000  0.2500000000000000   0.3757232000000000  0.0423898700000000  0.0833333300000000   0.3757232000000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.0423898700000000  0.5833333300000000   0.6242768000000001  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.9576101299999999  0.4166666700000000   0.9576101299999999  0.6242768000000001  0.5833333300000000   0.0423898700000000  0.3757232000000000  0.4166666700000000   0.0423898700000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.3757232000000000  0.9166666700000000   0.2909434600000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2909434600000000  0.7500000000000000   0.6242768000000001  0.9576101299999999  0.9166666700000000   0.7090565400000000  0.7090565400000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.3112759800000000   0.6666666700000000  0.3333333300000000  0.1887240200000000   0.0000000000000000  0.0000000000000000  0.1446093100000000   0.3333333300000000  0.6666666700000000  0.0220573600000000   0.0000000000000000  0.0000000000000000  0.6446093100000000   0.3333333300000000  0.6666666700000000  0.5220573600000000   0.6666666700000000  0.3333333300000000  0.4779426400000000   0.0000000000000000  0.0000000000000000  0.3553906900000000   0.6666666700000000  0.3333333300000000  0.9779426400000000   0.0000000000000000  0.0000000000000000  0.8553906900000000   0.3333333300000000  0.6666666700000000  0.8112759800000000   0.6666666700000000  0.3333333300000000  0.6887240200000000vasp-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     3     1 0.000 0.000 0.000