# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0fdfee3f-36c5-402a-b59d-2e1ffab68af7/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 Ca3Al4ZnO10 / Pca2_1 (29) / materials id 557955](https://mdr.nims.go.jp/datasets/b82e3aab-0476-44f3-abcf-74129c768035)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>  80</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 Ca Al Zn O   1.0    16.7579932599999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1174137200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6573828499999994 Ca Al Zn O  12  16   4  40Direct   0.3937015100000000  0.2855446400000000  0.0786232300000000   0.8937015100000000  0.7144553600000000  0.0786232300000000   0.6103959700000000  0.7132570400000000  0.9301517300000000   0.7910212100000000  0.7323236399999999  0.7390924700000000   0.1103959700000000  0.2867429600000000  0.9301517300000000   0.1062984900000000  0.2855446400000000  0.5786232300000000   0.3896040300000000  0.2867429600000000  0.4301517300000000   0.7089787900000000  0.7323236399999999  0.2390924700000000   0.6062984900000000  0.7144553600000000  0.5786232300000000   0.2910212100000000  0.2676763600000000  0.7390924700000000   0.2089787900000000  0.2676763600000000  0.2390924700000000   0.8896040300000000  0.7132570400000000  0.4301517300000000   0.2519626600000000  0.7920884200000000  0.9988879400000000   0.4695173600000000  0.3612064700000000  0.7529404399999999   0.2480373400000000  0.7920884200000000  0.4988879400000000   0.5304826400000000  0.6387935300000001  0.2529404400000000   0.8356771100000000  0.2679723600000000  0.2497258400000000   0.0304826400000000  0.3612064700000000  0.2529404400000000   0.7519626600000000  0.2079115800000000  0.9988879400000000   0.6643228900000000  0.2679723600000000  0.7497258400000000   0.7480373400000000  0.2079115800000000  0.4988879400000000   0.9246755600000000  0.1383604400000000  0.8996244700000000   0.4246755600000000  0.8616395600000000  0.8996244700000000   0.1643228900000000  0.7320276400000000  0.7497258400000000   0.0753244400000000  0.8616395600000000  0.3996244700000000   0.9695173600000000  0.6387935300000001  0.7529404399999999   0.5753244399999999  0.1383604400000000  0.3996244700000000   0.3356771100000000  0.7320276400000000  0.2497258400000000   0.0798030800000000  0.8467986199999999  0.0999497500000000   0.4201969200000000  0.8467986199999999  0.5999497499999999   0.9201969200000000  0.1532013800000000  0.5999497499999999   0.5798030800000000  0.1532013800000000  0.0999497500000000   0.9271372000000000  0.4813344700000000  0.8876639800000000   0.7882533200000000  0.4188504700000000  0.1185331800000000   0.2858162100000000  0.5852318300000000  0.3791051400000000   0.4956109700000000  0.9884902700000000  0.0030141000000000   0.5043890300000000  0.0115097300000000  0.5030141000000000   0.7141837900000000  0.4147681700000000  0.8791051400000000   0.3301732600000000  0.9904921600000000  0.9399258000000000   0.4271372000000000  0.5186655300000000  0.8876639800000000   0.2117466800000000  0.5811495300000000  0.6185331800000000   0.1698267400000000  0.9904921600000000  0.4399258000000000   0.0728628000000000  0.5186655300000000  0.3876639800000000   0.5874237099999999  0.5203908100000000  0.1252645600000000   0.6698267400000000  0.0095078400000000  0.4399258000000000   0.0712111500000000  0.5646233100000000  0.7499993200000000   0.3188747100000000  0.0130190800000000  0.5583416600000000   0.6811252900000000  0.9869809200000000  0.0583416600000000   0.4125762900000000  0.4796091900000000  0.6252645600000000   0.3338624600000000  0.0709326000000000  0.2496543400000000   0.9125762900000000  0.5203908100000000  0.6252645600000000   0.0874237100000000  0.4796091900000000  0.1252645600000000   0.9437683100000001  0.9725428500000000  0.7585020099999999   0.9287888500000000  0.4353766900000000  0.2499993200000000   0.8188747100000000  0.9869809200000000  0.5583416600000000   0.0043890300000000  0.9884902700000000  0.5030141000000000   0.5712111500000000  0.4353766900000000  0.7499993200000000   0.8301732600000000  0.0095078400000000  0.9399258000000000   0.5562316899999999  0.9725428500000000  0.2585020100000000   0.5728628000000000  0.4813344700000000  0.3876639800000000   0.4287888500000000  0.5646233100000000  0.2499993200000000   0.7858162100000000  0.4147681700000000  0.3791051400000000   0.6661375400000000  0.9290674000000000  0.7496543400000000   0.0562316900000000  0.0274571500000000  0.2585020100000000   0.8338624600000000  0.9290674000000000  0.2496543400000000   0.2141837900000000  0.5852318300000000  0.8791051400000000   0.7117466800000001  0.4188504700000000  0.6185331800000000   0.1811252900000000  0.0130190800000000  0.0583416600000000   0.4437683100000000  0.0274571500000000  0.7585020099999999   0.9956109700000000  0.0115097300000000  0.0030141000000000   0.2882533200000000  0.5811495300000000  0.1185331800000000   0.1661375400000000  0.0709326000000000  0.7496543400000000vasp-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     1     4     2 0.000 0.000 0.000