# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e80edff-27b9-417a-b3a4-c0768107f63e/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 Sr3U11O36 / Pmmn (59) / materials id 667349](https://mdr.nims.go.jp/datasets/d87ed5d8-25dd-453a-8466-76769b12a50f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  22</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </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 Sr U O   1.0     8.3842350400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   28.3049785800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7309478699999996 Sr U O   6  22  72Direct   0.0000000000000000  0.5000000000000000  0.7693395900000000   0.5000000000000000  0.0000000000000000  0.2306604100000000   0.5000000000000000  0.1453032400000000  0.3174403700000000   0.5000000000000000  0.8546967599999999  0.3174403700000000   0.0000000000000000  0.6453032400000001  0.6825596300000000   0.0000000000000000  0.3546967600000000  0.6825596300000000   0.0000000000000000  0.1342534200000000  0.2433010300000000   0.5000000000000000  0.0728659100000000  0.7750099600000000   0.5000000000000000  0.7138277100000000  0.2279468300000000   0.5000000000000000  0.3657465800000000  0.7566989700000000   0.0000000000000000  0.5728659100000000  0.2249900400000000   0.5000000000000000  0.7809480100000000  0.7733911600000000   0.0000000000000000  0.4271340900000000  0.2249900400000000   0.0000000000000000  0.7861722900000000  0.7720531700000000   0.5000000000000000  0.6342534200000001  0.7566989700000000   0.5000000000000000  0.2861722900000000  0.2279468300000000   0.0000000000000000  0.8657465799999999  0.2433010300000000   0.0000000000000000  0.0000000000000000  0.3139573600000000   0.0000000000000000  0.2809480100000000  0.2266088400000000   0.5000000000000000  0.5727859200000001  0.2286126100000000   0.5000000000000000  0.9271340900000000  0.7750099600000000   0.0000000000000000  0.2138277100000000  0.7720531700000000   0.5000000000000000  0.5000000000000000  0.6860426399999999   0.0000000000000000  0.9272140799999999  0.7713873900000000   0.0000000000000000  0.0727859200000000  0.7713873900000000   0.5000000000000000  0.2190519900000000  0.7733911600000000   0.5000000000000000  0.4272140800000000  0.2286126100000000   0.0000000000000000  0.7190519900000000  0.2266088400000000   0.7638214900000000  0.0739275300000000  0.7704900600000000   0.7802140000000000  0.8647059200000000  0.2419498300000000   0.0000000000000000  0.1710862200000000  0.5322629100000000   0.5000000000000000  0.8505721600000000  0.7038327600000001   0.7316030099999999  0.2827332400000000  0.2231490600000000   0.0000000000000000  0.0735314300000000  0.4570495100000000   0.2197860000000000  0.8647059200000000  0.2419498300000000   0.7683969900000001  0.7827332400000000  0.7768509400000000   0.7361785100000000  0.5739275300000000  0.2295099400000000   0.2361785100000000  0.9260724700000000  0.7704900600000000   0.5000000000000000  0.7703900900000000  0.4797706600000000   0.0000000000000000  0.0000000000000000  0.6840126600000001   0.5000000000000000  0.9354388900000000  0.4966868300000000   0.2802140000000000  0.3647059200000000  0.7580501700000000   0.5000000000000000  0.3580459300000000  0.0956260500000000   0.5000000000000000  0.6419540699999999  0.0956260500000000   0.2316030100000000  0.7827332400000000  0.7768509400000000   0.2802140000000000  0.6352940800000000  0.7580501700000000   0.0000000000000000  0.9423383200000000  0.0752376300000000   0.0000000000000000  0.1419540700000000  0.9043739500000000   0.0000000000000000  0.9264685700000000  0.4570495100000000   0.5000000000000000  0.5000000000000000  0.3159873400000000   0.2361785100000000  0.0739275300000000  0.7704900600000000   0.7638214900000000  0.9260724700000000  0.7704900600000000   0.7361785100000000  0.4260724700000000  0.2295099400000000   0.0000000000000000  0.0576616800000000  0.0752376300000000   0.0000000000000000  0.2133327800000000  0.1354268100000000   0.7683969900000001  0.2172667600000000  0.7768509400000000   0.0000000000000000  0.7111755399999999  0.9343298200000000   0.5000000000000000  0.2111755400000000  0.0656701800000000   0.5000000000000000  0.5735314300000001  0.5429504900000000   0.2191425300000000  0.0000000000000000  0.3137679300000000   0.7316030099999999  0.7172667600000000  0.2231490600000000   0.5000000000000000  0.2296099100000000  0.4797706600000000   0.7197860000000000  0.3647059200000000  0.7580501700000000   0.2316030100000000  0.2172667600000000  0.7768509400000000   0.2638214900000000  0.5739275300000000  0.2295099400000000   0.0000000000000000  0.7866672200000000  0.1354268100000000   0.7802140000000000  0.1352940800000000  0.2419498300000000   0.0000000000000000  0.6494278400000000  0.2961672400000000   0.0000000000000000  0.7296099100000000  0.5202293400000000   0.0000000000000000  0.4180927200000000  0.9473259700000000   0.2197860000000000  0.1352940800000000  0.2419498300000000   0.0000000000000000  0.4354388900000000  0.5033131700000000   0.5000000000000000  0.4423383200000000  0.9247623700000001   0.5000000000000000  0.7133327800000000  0.8645731900000000   0.0000000000000000  0.5000000000000000  0.1528189100000000   0.2808574700000000  0.5000000000000000  0.6862320700000000   0.5000000000000000  0.7888244600000001  0.0656701800000000   0.0000000000000000  0.2888244600000000  0.9343298200000000   0.5000000000000000  0.3289137800000000  0.4677370900000000   0.5000000000000000  0.0000000000000000  0.8471810900000000   0.5000000000000000  0.4264685700000000  0.5429504900000000   0.7808574699999999  0.0000000000000000  0.3137679300000000   0.5000000000000000  0.9180927200000000  0.0526740300000000   0.5000000000000000  0.6710862200000001  0.4677370900000000   0.5000000000000000  0.5576616800000000  0.9247623700000001   0.0000000000000000  0.5645611100000000  0.5033131700000000   0.0000000000000000  0.8289137799999999  0.5322629100000000   0.2683969900000000  0.2827332400000000  0.2231490600000000   0.5000000000000000  0.0819072800000000  0.0526740300000000   0.0000000000000000  0.5819072800000000  0.9473259700000000   0.5000000000000000  0.0645611100000000  0.4966868300000000   0.2683969900000000  0.7172667600000000  0.2231490600000000   0.5000000000000000  0.2866672200000000  0.8645731900000000   0.7191425300000001  0.5000000000000000  0.6862320700000000   0.0000000000000000  0.2703900900000000  0.5202293400000000   0.0000000000000000  0.3505721600000000  0.2961672400000000   0.0000000000000000  0.8580459300000001  0.9043739500000000   0.5000000000000000  0.1494278400000000  0.7038327600000001   0.2638214900000000  0.4260724700000000  0.2295099400000000   0.7197860000000000  0.6352940800000000  0.7580501700000000vasp-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     1     3 0.000 0.000 0.000