# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c38d85d5-cc3c-4fe6-9398-0ba00c8e27dc/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 K12In2Se9 / P2_1/c (14) / materials id 570411](https://mdr.nims.go.jp/datasets/78704639-8b8e-49b1-8cf6-957a60b5aca4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 K In Se   1.0    12.7266917700000004    0.0000000000000000   -0.0043042200000000     0.0000000000000000   16.9774378900000009    0.0000000000000000    -3.3557946099999998    0.0000000000000000   14.0429109899999993 K In Se  48   8  36Direct   0.4114089500000000  0.9477082400000000  0.0519665200000000   0.9086224700000000  0.9277244099999999  0.0412377500000000   0.9086224700000000  0.5722755900000001  0.5412377500000001   0.6870577000000000  0.8949663999999999  0.8207654600000001   0.3129423000000000  0.1050336000000000  0.1792345400000000   0.5872860900000000  0.0395161500000000  0.2920086000000000   0.9575208100000000  0.2705898800000000  0.9636860600000000   0.4127139100000000  0.9604838500000000  0.7079914000000000   0.5885910500000000  0.0522917600000000  0.9480334800000000   0.6746319300000000  0.1834928500000000  0.5536909600000000   0.0913775300000000  0.0722755900000000  0.9587622500000000   0.3193981200000000  0.7489498700000000  0.1839621200000000   0.8316681000000000  0.3948339100000000  0.6918837900000000   0.8444179000000001  0.7463208900000000  0.2193200500000000   0.2769134900000000  0.0565600700000000  0.4382910700000000   0.4114089500000000  0.5522917600000000  0.5519665200000000   0.6806018800000000  0.2489498700000000  0.3160378800000000   0.0913775300000000  0.4277244100000000  0.4587622500000000   0.3253680700000000  0.6834928499999999  0.9463090400000000   0.8444179000000001  0.7536791100000000  0.7193200500000000   0.8316681000000000  0.1051660900000000  0.1918837900000000   0.1555821000000000  0.2463208900000000  0.2806799500000000   0.5885910500000000  0.4477082400000000  0.4480334800000000   0.3129423000000000  0.3949664000000000  0.6792345399999999   0.0182046600000000  0.0525361000000000  0.6238757100000001   0.3253680700000000  0.8165071500000000  0.4463090400000000   0.0424791900000000  0.7294101200000001  0.0363139400000000   0.3193981200000000  0.7510501300000000  0.6839621200000000   0.4116808700000000  0.1835344300000000  0.7021161000000000   0.0424791900000000  0.7705898799999999  0.5363139400000000   0.4116808700000000  0.3164655700000000  0.2021161000000000   0.6746319300000000  0.3165071500000000  0.0536909600000000   0.5883191300000000  0.8164655700000000  0.2978839000000000   0.9575208100000000  0.2294101200000000  0.4636860600000000   0.1683319000000000  0.8948339100000000  0.8081162100000000   0.9817953400000000  0.5525361000000000  0.8761242900000000   0.1683319000000000  0.6051660900000000  0.3081162100000000   0.1555821000000000  0.2536791100000000  0.7806799500000000   0.7230865100000000  0.5565600700000000  0.0617089300000000   0.9817953400000000  0.9474639000000000  0.3761242900000000   0.6870577000000000  0.6050336000000001  0.3207654600000000   0.2769134900000000  0.4434399300000000  0.9382910700000000   0.6806018800000000  0.2510501300000000  0.8160378800000000   0.7230865100000000  0.9434399300000000  0.5617089300000000   0.0182046600000000  0.4474639000000000  0.1238757100000000   0.5883191300000000  0.6835344300000000  0.7978839000000000   0.4127139100000000  0.5395161500000001  0.2079914000000000   0.5872860900000000  0.4604838500000000  0.7920086000000000   0.8236903100000000  0.4202202200000000  0.2907758900000000   0.3793894500000000  0.2022282500000000  0.9717082500000001   0.3793894500000000  0.2977717500000000  0.4717082500000000   0.6206105500000000  0.7977717500000000  0.0282917500000000   0.1763096900000000  0.5797797800000000  0.7092241100000001   0.6206105500000000  0.7022282500000000  0.5282917499999999   0.8236903100000000  0.0797797800000000  0.7907758900000000   0.1763096900000000  0.9202202200000000  0.2092241100000000   0.0943418400000000  0.7974884000000000  0.2739061300000000   0.8326223100000000  0.3909893600000000  0.4683678600000000   0.7858752300000000  0.7444761400000000  0.9662489300000000   0.3826577200000000  0.5682365000000000  0.7861252300000000   0.9145249800000000  0.9468444800000000  0.7709467700000000   0.3102209800000000  0.0820369400000000  0.8618103400000000   0.1886609700000000  0.5774376500000000  0.0749146300000000   0.5544960800000001  0.6881206900000000  0.1246985300000000   0.6897790200000000  0.5820369400000001  0.6381896600000000   0.6173422800000000  0.0682365000000000  0.7138747700000000   0.6173422800000000  0.4317635000000000  0.2138747700000000   0.5357156300000000  0.3388092800000000  0.6149899000000000   0.8113390300000000  0.0774376500000000  0.4250853700000000   0.0854750200000000  0.4468444800000000  0.7290532300000000   0.1673776900000000  0.8909893600000000  0.0316321400000000   0.9056581600000000  0.2974884000000000  0.2260938700000000   0.0854750200000000  0.0531555200000000  0.2290532300000000   0.3102209800000000  0.4179630600000000  0.3618103400000000   0.2141247700000000  0.2444761400000000  0.5337510700000000   0.7858752300000000  0.7555238600000000  0.4662489300000000   0.4455039200000000  0.1881206900000000  0.3753014700000000   0.1673776900000000  0.6090106399999999  0.5316321399999999   0.1886609700000000  0.9225623500000000  0.5749146300000000   0.9056581600000000  0.2025116000000000  0.7260938699999999   0.0943418400000000  0.7025116000000000  0.7739061300000000   0.3826577200000000  0.9317635000000000  0.2861252300000000   0.4642843700000000  0.8388092800000000  0.8850101000000000   0.4455039200000000  0.3118793100000000  0.8753014700000000   0.8326223100000000  0.1090106400000000  0.9683678600000000   0.8113390300000000  0.4225623500000000  0.9250853700000000   0.5544960800000001  0.8118793100000000  0.6246985300000000   0.5357156300000000  0.1611907200000000  0.1149899000000000   0.2141247700000000  0.2555238600000000  0.0337510700000000   0.6897790200000000  0.9179630599999999  0.1381896600000000   0.9145249800000000  0.5531555200000000  0.2709467700000000   0.4642843700000000  0.6611907200000000  0.3850101000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     1 0.000 0.000 0.000