# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/490c78e3-8fb5-4ad5-952a-f3df2fd80d80/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 CaTeO3 / P2_1/c (14) / materials id 560097](https://mdr.nims.go.jp/datasets/8c365f25-79d1-40d7-a1df-3520f9351cef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 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>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</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 Te O   1.0     8.3690555199999999    0.0000000000000000   -0.0545101000000000     0.0000000000000000    5.6644867699999999    0.0000000000000000    -8.0221780500000008    0.0000000000000000   20.9886881900000013 Ca Te O  12  12  36Direct   0.0189287000000000  0.2286698300000000  0.5590395100000001   0.9810713000000000  0.7713301700000000  0.4409604900000000   0.9962429699999999  0.8541604899999999  0.1833870600000000   0.0189287000000000  0.2713301700000000  0.0590395100000000   0.2979623300000000  0.3358081600000000  0.2239579800000000   0.0037570300000000  0.3541604900000000  0.3166129400000000   0.7020376699999999  0.8358081600000000  0.2760420200000000   0.7020376699999999  0.6641918400000000  0.7760420200000000   0.9810713000000000  0.7286698300000001  0.9409604900000000   0.0037570300000000  0.1458395100000000  0.8166129400000000   0.9962429699999999  0.6458395100000001  0.6833870600000000   0.2979623300000000  0.1641918400000000  0.7239579800000000   0.6816564600000000  0.7454830600000000  0.5097897600000000   0.3235587600000000  0.7699667800000000  0.1226178500000000   0.3183435400000000  0.2454830600000000  0.9902102400000000   0.2650829800000000  0.6462037400000000  0.8373183200000001   0.2650829800000000  0.8537962600000000  0.3373183200000000   0.6764412399999999  0.2699667800000000  0.3773821500000000   0.6764412399999999  0.2300332200000000  0.8773821500000000   0.6816564600000000  0.7545169400000000  0.0097897600000000   0.7349170199999999  0.3537962600000000  0.1626816800000000   0.7349170199999999  0.1462037400000000  0.6626816799999999   0.3235587600000000  0.7300332199999999  0.6226178499999999   0.3183435400000000  0.2545169400000000  0.4902102400000000   0.2011783000000000  0.4954043900000000  0.0114450300000000   0.2363767600000000  0.4489462400000000  0.6459585400000001   0.5256292299999998  0.1473125400000000  0.2983317100000000   0.2181783900000000  0.8817900400000001  0.7738894000000001   0.2181783900000000  0.6182099599999999  0.2738894000000000   0.7455654400000000  0.7755990000000000  0.5982816300000000   0.0850318300000000  0.7592033000000000  0.8609656800000001   0.1653825000000000  0.4790309200000000  0.4994662500000000   0.8346175000000000  0.5209690800000000  0.5005337500000000   0.1653825000000000  0.0209690800000000  0.9994662500000000   0.1497623800000000  0.0844975400000000  0.2755553400000000   0.9149681700000000  0.2592033000000000  0.6390343199999999   0.0850318300000000  0.7407967000000000  0.3609656800000000   0.7818216099999999  0.3817900400000000  0.7261105999999999   0.4743707700000000  0.6473125399999999  0.2016682900000000   0.7455654400000000  0.7244010000000001  0.0982816300000000   0.2544345600000000  0.2755990000000000  0.9017183700000000   0.8607816600000000  0.4096748000000000  0.8724412800000000   0.8502376200000000  0.9155024600000000  0.7244446600000001   0.5256292299999998  0.3526874600000000  0.7983317100000000   0.7988217000000000  0.5045956100000000  0.9885549700000000   0.4743707700000000  0.8526874600000001  0.7016682900000000   0.8502376200000000  0.5844975400000000  0.2244446600000000   0.1392183400000000  0.5903252000000000  0.1275587200000000   0.1392183400000000  0.9096748000000000  0.6275587200000000   0.8607816600000000  0.0903252000000000  0.3724412800000000   0.7818216099999999  0.1182099600000000  0.2261106000000000   0.2363767600000000  0.0510537600000000  0.1459585400000000   0.7636232400000000  0.9489462400000001  0.8540414600000000   0.2544345600000000  0.2244010000000000  0.4017183700000000   0.1497623800000000  0.4155024600000000  0.7755553400000000   0.7988217000000000  0.9954043900000000  0.4885549700000000   0.9149681700000000  0.2407967000000000  0.1390343200000000   0.8346175000000000  0.9790309200000000  0.0005337500000000   0.7636232400000000  0.5510537600000001  0.3540414600000000   0.2011783000000000  0.0045956100000000  0.5114450300000000vasp-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     2     3     1 0.000 0.000 0.000