# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8d70b7d-de3c-4897-8655-d53d03215100/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 SrCaSiO4 / Pna2_1 (33) / materials id 554006](https://mdr.nims.go.jp/datasets/ee54ce56-3317-462f-8671-22eff35135ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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 Ca Si O   1.0    20.8093207000000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3224022699999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5639842499999999 Sr Ca Si O  12  12  12  48Direct   0.3904834000000000  0.4226534300000000  0.7362850100000000   0.9432238800000000  0.5752854400000000  0.2100257000000000   0.8904834000000000  0.0773465700000000  0.7362850100000000   0.6095166000000001  0.5773465700000000  0.2362850100000000   0.7775304199999999  0.9258733400000000  0.2610850700000000   0.2775304200000000  0.5741266600000000  0.2610850700000000   0.5567761200000000  0.0752854400000000  0.7100257000000000   0.0567761200000000  0.4247145600000000  0.7100257000000000   0.7224695800000001  0.4258733400000000  0.7610850700000000   0.2224695800000000  0.0741266600000000  0.7610850700000000   0.4432238800000000  0.9247145600000000  0.2100257000000000   0.1095166000000000  0.9226534300000000  0.2362850100000000   0.3351378600000000  0.7952072100000001  0.7583690800000000   0.1648621400000000  0.2952072100000000  0.2583690800000000   0.1682595100000000  0.7009310700000000  0.7518731500000000   0.0032561100000000  0.7992960900000000  0.7075080300000001   0.3317404900000000  0.2009310700000000  0.2518731500000000   0.6682595099999999  0.7990689300000000  0.7518731500000000   0.6648621400000000  0.2047927900000000  0.2583690800000000   0.8351378600000000  0.7047927899999999  0.7583690800000000   0.8317404900000001  0.2990689300000000  0.2518731500000000   0.5032561099999999  0.7007039100000000  0.7075080300000001   0.4967438900000000  0.2992960900000000  0.2075080300000000   0.9967438900000000  0.2007039100000000  0.2075080300000000   0.5742932300000000  0.4140813300000000  0.7418194900000000   0.2571475500000000  0.9161980500000000  0.2499697200000000   0.0934134300000000  0.5830320400000000  0.2089492600000000   0.4257067700000000  0.5859186700000000  0.2418194900000000   0.9257067700000000  0.9140813300000000  0.2418194900000000   0.7428524500000000  0.0838019500000000  0.7499697200000000   0.5934134300000000  0.9169679600000000  0.2089492600000000   0.9065865700000000  0.4169679600000000  0.7089492600000000   0.4065865700000000  0.0830320400000000  0.7089492600000000   0.7571475500000000  0.5838019500000000  0.2499697200000000   0.2428524500000000  0.4161980500000000  0.7499697200000000   0.0742932300000000  0.0859186700000000  0.7418194900000000   0.1085595400000000  0.1688741800000000  0.9706438700000000   0.0501577300000000  0.4339112400000000  0.2070314400000000   0.7795297100000000  0.9295393900000000  0.8043933700000000   0.2526619700000000  0.3085929500000000  0.9812729400000000   0.6697808500000000  0.0555297400000000  0.6565344700000000   0.3302191500000000  0.9444702600000000  0.1565344700000000   0.2799606400000000  0.3448537700000000  0.5170448900000000   0.3914404600000000  0.6688741800000000  0.4706438700000000   0.5501577300000000  0.0660887600000000  0.2070314400000000   0.7200393600000000  0.6551462299999999  0.0170448900000000   0.5013512000000000  0.4472661500000000  0.8312285100000000   0.9986488000000000  0.9472661500000000  0.3312285100000000   0.8302191500000000  0.5555297400000000  0.1565344700000000   0.4498422700000000  0.9339112400000000  0.7070314400000000   0.0814623300000000  0.1859375400000000  0.5004289700000000   0.4312791600000000  0.1868226400000000  0.4882218000000000   0.9185376700000000  0.8140624599999999  0.0004289700000000   0.6125832000000000  0.5663297700000001  0.6966460500000000   0.6676587600000000  0.9580570700000000  0.1547317000000000   0.4986488000000000  0.5527338500000001  0.3312285100000000   0.4185376700000000  0.6859375400000001  0.0004289700000000   0.9312791600000000  0.3131773600000000  0.4882218000000000   0.0802629700000000  0.6666605800000001  0.4639375100000000   0.7473380300000000  0.6914070500000000  0.4812729400000000   0.2204702900000000  0.0704606100000000  0.3043933700000000   0.3874168000000000  0.4336702300000000  0.1966460500000000   0.9197370300000000  0.3333394200000000  0.9639375100000001   0.6085595400000000  0.3311258200000000  0.9706438700000000   0.9498422700000000  0.5660887600000000  0.7070314400000000   0.0013512000000000  0.0527338500000000  0.8312285100000000   0.7526619700000000  0.1914070500000000  0.9812729400000000   0.8914404600000000  0.8311258200000000  0.4706438700000000   0.5687208400000000  0.8131773600000000  0.9882218000000000   0.0687208400000000  0.6868226399999999  0.9882218000000000   0.5802629699999999  0.8333394199999999  0.4639375100000000   0.1125832000000000  0.9336702300000000  0.6966460500000000   0.2473380300000000  0.8085929500000000  0.4812729400000000   0.1697808500000000  0.4444702600000000  0.6565344700000000   0.2795297100000000  0.5704606100000000  0.8043933700000000   0.5814623300000000  0.3140624600000000  0.5004289700000000   0.8323412400000000  0.4580570700000000  0.6547317000000000   0.3323412400000000  0.0419429300000000  0.6547317000000000   0.2200393600000000  0.8448537700000001  0.0170448900000000   0.1676587600000000  0.5419429300000000  0.1547317000000000   0.4197370300000000  0.1666605800000000  0.9639375100000001   0.7204702900000000  0.4295393900000000  0.3043933700000000   0.7799606400000000  0.1551462300000000  0.5170448900000000   0.8874168000000000  0.0663297700000000  0.1966460500000000vasp-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     2     4 0.000 0.000 0.000