# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff67b7f3-5791-45fd-9552-ecd966689ab6/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 NaTi2(PO4)3 / R-3c (167) / materials id 6761](https://mdr.nims.go.jp/datasets/694b9c75-06b3-4e3c-b209-12ecc54ac1b4)

## 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>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 Na P Ti   1.0     8.5563109500000003    0.0000000000000000    0.0000000000000000    -4.2781554699999997    7.4099826400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.7806309700000007 O Na P Ti  72   6  18  12Direct   0.3605458500000000  0.8580132499999999  0.0794922700000000   0.1419867500000000  0.5025326000000000  0.0794922700000000   0.4974674000000000  0.6394541499999999  0.0794922700000000   0.1913465900000000  0.0272125200000000  0.0871744000000000   0.9727874800000000  0.1641340700000000  0.0871744000000000   0.8358659300000000  0.8086534100000000  0.0871744000000000   0.3061208200000000  0.4753200800000000  0.2538410600000000   0.5246799200000001  0.8308007400000000  0.2538410600000000   0.1691992600000000  0.6938791799999999  0.2538410600000000   0.4753200800000000  0.3061208200000000  0.2461589400000000   0.6938791799999999  0.1691992600000000  0.2461589400000000   0.8308007400000000  0.5246799200000001  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0.5278952400000000  0.5255462100000000   0.6477312399999999  0.1387714300000000  0.6411204500000001   0.4910401900000000  0.3522687600000000  0.6411204500000001   0.8612285700000000  0.5089598100000000  0.6411204500000001   0.6938791799999999  0.5246799200000001  0.7461589399999999   0.4753200800000000  0.1691992600000000  0.7461589399999999   0.8308007400000000  0.3061208200000000  0.7461589399999999   0.5246799200000001  0.6938791799999999  0.7538410600000001   0.3061208200000000  0.8308007400000000  0.7538410600000001   0.1691992600000000  0.4753200800000000  0.7538410600000001   0.6394541499999999  0.1419867500000000  0.9205077300000000   0.8580132499999999  0.4974674000000000  0.9205077300000000   0.5025326000000000  0.3605458500000000  0.9205077300000000   0.8086534100000000  0.9727874800000000  0.9128256000000000   0.0272125200000000  0.8358659300000000  0.9128256000000000   0.1641340700000000  0.1913465900000000  0.9128256000000000   0.9810645800000000  0.1756264700000000  0.8077871200000000   0.1945619000000000  0.0189354200000000  0.8077871200000000   0.8243735300000000  0.8054380999999999  0.8077871200000000   0.0189354200000000  0.1945619000000000  0.6922128800000000   0.1756264700000000  0.9810645800000000  0.6922128800000000   0.8054380999999999  0.8243735300000000  0.6922128800000000   0.3522687600000000  0.4910401900000000  0.8588795499999999   0.1387714300000000  0.6477312399999999  0.8588795499999999   0.5089598100000000  0.8612285700000000  0.8588795499999999   0.3143979100000000  0.4721047600000000  0.9744537900000000   0.1577068600000000  0.6856020899999999  0.9744537900000000   0.5278952400000000  0.8422931400000000  0.9744537900000000   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   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0.2872005400000000  0.7500000000000000   0.6205338700000000  0.9538672000000000  0.9166666700000000   0.7127994600000001  0.7127994600000001  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.3106139600000000   0.6666666700000000  0.3333333300000000  0.1893860400000000   0.0000000000000000  0.0000000000000000  0.1439473000000000   0.3333333300000000  0.6666666700000000  0.0227193700000000   0.0000000000000000  0.0000000000000000  0.6439473000000000   0.3333333300000000  0.6666666700000000  0.5227193700000000   0.6666666700000000  0.3333333300000000  0.4772806300000000   0.0000000000000000  0.0000000000000000  0.3560527000000000   0.6666666700000000  0.3333333300000000  0.9772806300000000   0.0000000000000000  0.0000000000000000  0.8560527000000000   0.3333333300000000  0.6666666700000000  0.8106139600000000   0.6666666700000000  0.3333333300000000  0.6893860400000000vasp-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