# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a2003b0-324a-4cae-98fa-b4245c54705f/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 La4Ga2O9 / P2_1/c (14) / materials id 769915](https://mdr.nims.go.jp/datasets/15bbf7ac-b6a5-4614-b11b-eeb28f5ad205)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 La Ga O   1.0     7.9243781200000001    0.0000000000000000    0.0038592700000000     0.0000000000000000   11.1371008299999996    0.0000000000000000    -3.8455048399999998    0.0000000000000000   10.8933042100000002 La Ga O  16   8  36Direct   0.5248287400000000  0.0850097400000000  0.3072026700000000   0.5248287400000000  0.4149902600000000  0.8072026700000000   0.6643442300000000  0.8761016800000000  0.0856734900000000   0.8331829700000000  0.3774054800000000  0.4258283500000000   0.6643442300000000  0.6238983200000000  0.5856734900000000   0.8331829700000000  0.1225945200000000  0.9258283500000000   0.9788683000000000  0.5991170000000000  0.2151921100000000   0.0211317000000000  0.0991170000000000  0.2848078900000000   0.9788683000000000  0.9008830000000000  0.7151921100000000   0.0211317000000000  0.4008830000000000  0.7848078900000000   0.1668170300000000  0.8774054800000000  0.0741716500000000   0.3356557700000000  0.3761016800000000  0.4143265100000000   0.1668170300000000  0.6225945200000000  0.5741716500000000   0.3356557700000000  0.1238983200000000  0.9143265100000000   0.4751712600000000  0.5850097400000001  0.1927973300000000   0.4751712600000000  0.9149902599999999  0.6927973300000000   0.7199838700000001  0.3083849500000000  0.1291733600000000   0.8458278500000000  0.8113344600000000  0.3823556500000000   0.7199838700000001  0.1916150500000000  0.6291733600000000   0.8458278500000000  0.6886655400000000  0.8823556500000000   0.1541721500000000  0.3113344600000000  0.1176443500000000   0.2800161300000000  0.8083849500000000  0.3708266400000000   0.1541721500000000  0.1886655400000000  0.6176443500000000   0.2800161300000000  0.6916150500000000  0.8708266400000000   0.5742096999999999  0.2317875700000000  0.4760663600000000   0.5756331800000001  0.5021604300000000  0.3957548800000000   0.7149336500000000  0.7180842000000001  0.2506826900000000   0.7330170600000000  0.2188968300000000  0.2675808800000000   0.5742096999999999  0.2682124300000000  0.9760663600000000   0.5756331800000001  0.9978395700000000  0.8957548800000000   0.7948652600000000  0.9642422899999999  0.3201916700000000   0.7247792600000000  0.4644835800000000  0.1796799400000000   0.7149336500000000  0.7819157999999999  0.7506826900000000   0.7330170600000000  0.2811031700000000  0.7675808800000000   0.8628941999999999  0.7274704000000001  0.0393595600000000   0.7948652600000000  0.5357577100000002  0.8201916700000000   0.9330625700000000  0.2499278100000000  0.1151788700000000   0.0715443500000000  0.4902611100000000  0.4002663500000000   0.7247792600000000  0.0355164200000000  0.6796799400000000   0.9284556500000000  0.9902611100000001  0.0997336500000000   0.0669374300000000  0.7499278100000000  0.3848211300000000   0.1371058000000000  0.2274704000000000  0.4606404400000000   0.8628941999999999  0.7725296000000000  0.5393595600000001   0.9330625700000000  0.2500721900000000  0.6151788700000000   0.0715443500000000  0.0097388900000000  0.9002663500000000   0.2752207400000000  0.9644835800000000  0.3203200600000000   0.9284556500000000  0.5097388899999999  0.5997336500000000   0.0669374300000000  0.7500721900000000  0.8848211300000000   0.2051347400000000  0.4642422900000000  0.1798083300000000   0.1371058000000000  0.2725296000000000  0.9606404400000000   0.2669829400000000  0.7188968300000000  0.2324191200000000   0.2850663500000000  0.2180842000000000  0.2493173100000000   0.2752207400000000  0.5355164200000000  0.8203200600000000   0.2051347400000000  0.0357577100000000  0.6798083300000000   0.4243668200000000  0.0021604300000000  0.1042451200000000   0.4257903000000000  0.7317875700000001  0.0239336400000000   0.2669829400000000  0.7811031700000000  0.7324191200000000   0.2850663500000000  0.2819158000000000  0.7493173100000000   0.4243668200000000  0.4978395700000000  0.6042451200000001   0.4257903000000000  0.7682124299999999  0.5239336400000000vasp-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     2     2 0.000 0.000 0.000