# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f99d2fc-e253-477f-8237-d27393533acd/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 Li4Zn(PO4)2 / P2_1/c (14) / materials id 557756](https://mdr.nims.go.jp/datasets/329a0162-1757-4e37-8860-6a83fd3e12e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</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 = 648.744200     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 Li Zn P O   1.0     8.0928593800000002    0.0000000000000000   -0.0101749100000000     0.0000000000000000   10.2558614899999991    0.0000000000000000    -2.0520084399999998    0.0000000000000000    7.8144224500000004 Li Zn P O  16   4   8  32Direct   0.4780040300000000  0.9247136600000000  0.7277481700000000   0.8491623000000000  0.3479775600000000  0.8476107300000000   0.1508377000000000  0.8479775600000000  0.6523892700000000   0.5219959700000000  0.0752863400000000  0.2722518300000000   0.4780040300000000  0.5752863400000000  0.2277481700000000   0.1508377000000000  0.6520224400000000  0.1523892700000000   0.3993587900000000  0.8365753400000000  0.4009091700000000   0.3432736800000000  0.1621057900000000  0.8415766700000000   0.5219959700000000  0.4247136600000000  0.7722518300000000   0.8491623000000000  0.1520224400000000  0.3476107300000000   0.6567263200000000  0.6621057900000000  0.6584233300000000   0.3432736800000000  0.3378942100000000  0.3415766700000000   0.6006412100000000  0.1634246600000000  0.5990908300000000   0.6567263200000000  0.8378942100000000  0.1584233300000000   0.6006412100000000  0.3365753400000000  0.0990908300000000   0.3993587900000000  0.6634246600000000  0.9009091700000000   0.0906134100000000  0.1563195900000000  0.0895658900000000   0.0906134100000000  0.3436804100000000  0.5895658900000000   0.9093865900000000  0.8436804099999999  0.9104341100000000   0.9093865900000000  0.6563195900000001  0.4104341100000000   0.7692064500000000  0.9074869100000000  0.5348915300000000   0.2307935500000000  0.0925130900000000  0.4651084700000000   0.7094127800000001  0.0914242400000000  0.9719821100000000   0.2905872200000000  0.5914242400000000  0.5280178900000000   0.7692064500000000  0.5925130900000000  0.0348915300000000   0.7094127800000001  0.4085757600000000  0.4719821100000000   0.2905872200000000  0.9085757600000000  0.0280178900000000   0.2307935500000000  0.4074869100000000  0.9651084700000000   0.3830135200000000  0.3441554000000000  0.9111462500000000   0.3391774400000000  0.6518007200000000  0.3716622500000000   0.7560174900000000  0.9454714100000000  0.0100700800000000   0.2439825100000000  0.0545285900000000  0.9899299200000000   0.6169864800000000  0.8441554000000000  0.5888537500000000   0.6608225599999999  0.1518007200000000  0.1283377500000000   0.8079308300000000  0.6696773000000000  0.8835228700000000   0.5584306000000000  0.4006685500000000  0.3101425700000000   0.6608225599999999  0.3481992800000000  0.6283377500000000   0.0681321900000000  0.1015744000000000  0.3126721800000000   0.7253027900000000  0.0492216900000000  0.4774868800000000   0.9318678100000000  0.8984256000000000  0.6873278199999999   0.7253027900000000  0.4507783100000000  0.9774868799999999   0.6169864800000000  0.6558446000000000  0.0888537500000000   0.2746972100000000  0.5492216900000000  0.0225131200000000   0.3830135200000000  0.1558446000000000  0.4111462500000000   0.8627276699999999  0.3328752900000000  0.4351658300000000   0.8079308300000000  0.8303227000000000  0.3835228700000000   0.1920691700000000  0.3303227000000000  0.1164771300000000   0.1372723300000000  0.8328752900000000  0.0648341700000000   0.1920691700000000  0.1696773000000000  0.6164771300000000   0.7560174900000000  0.5545285900000000  0.5100700800000000   0.4415694000000000  0.9006685500000000  0.1898574300000000   0.8627276699999999  0.1671247100000000  0.9351658300000000   0.2746972100000000  0.9507783100000000  0.5225131200000002   0.9318678100000000  0.6015744000000001  0.1873278200000000   0.1372723300000000  0.6671247100000000  0.5648341700000000   0.2439825100000000  0.4454714100000000  0.4899299200000000   0.0681321900000000  0.3984256000000000  0.8126721800000000   0.3391774400000000  0.8481992800000000  0.8716622500000000   0.5584306000000000  0.0993314500000000  0.8101425700000000   0.4415694000000000  0.5993314500000000  0.6898574300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3 0.000 0.000 0.000