# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20d0c464-b20e-4631-847c-1ede10f964b9/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 Nd4CuTe5(ClO5)3 / C2 (5) / materials id 683957](https://mdr.nims.go.jp/datasets/69f37401-de91-4f32-bc79-49227fe73da5)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 4 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Nd 144.24000000 11.00000000 PAW_PBE Nd_3 06Sep2000 4Cu 63.54600000 17.00000000 PAW_PBE Cu_pv 06Sep2000 20Te 127.60000000 6.00000000 PAW_PBE Te 08Apr2002 12Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 60O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Nd Cu Te Cl O 1.0 22.9068191600000013 0.0000000000000000 -0.0114520700000000 0.0000000000000000 5.6352228000000002 0.0000000000000000 -10.1347111099999996 0.0000000000000000 14.3960216299999999 Nd Cu Te Cl O 16 4 20 12 60Direct 0.5000000000000000 0.7286903800000000 0.5000000000000000 0.4101623500000000 0.1850892600000000 0.5732070600000000 0.7088467600000000 0.6697340400000000 0.6286217199999999 0.4189235400000000 0.1720372700000000 0.8016546400000000 0.0000000000000000 0.1849519400000000 0.0000000000000000 0.2911532400000000 0.6697340400000000 0.3713782800000000 0.5898376500000000 0.1850892600000000 0.4267929400000000 0.5810764600000000 0.1720372700000000 0.1983453600000000 0.0000000000000000 0.2286903800000000 0.5000000000000000 0.9101623500000000 0.6850892600000000 0.5732070600000000 0.2088467600000000 0.1697340400000000 0.6286217199999999 0.9189235400000000 0.6720372700000000 0.8016546400000000 0.5000000000000000 0.6849519399999999 0.0000000000000000 0.7911532400000000 0.1697340400000000 0.3713782800000000 0.0898376500000000 0.6850892600000000 0.4267929400000000 0.0810764600000000 0.6720372700000000 0.1983453600000000 0.2930907500000000 0.9511203300000000 0.0902747700000000 0.7069092500000000 0.9511203300000000 0.9097252300000001 0.7930907500000000 0.4511203300000000 0.0902747700000000 0.2069092500000000 0.4511203300000000 0.9097252300000001 0.3891926500000000 0.1897132800000000 0.3493398500000000 0.2969846100000000 0.7682933700000000 0.5891957100000000 0.4944323100000000 0.6393448400000000 0.2641747400000000 0.7030153900000000 0.7682933700000000 0.4108042900000000 0.5965467400000000 0.2448592600000000 0.9764540600000000 0.6108073500000000 0.1897132800000000 0.6506601500000000 0.1921642000000000 0.1303653100000000 0.1829204600000000 0.4034532600000000 0.2448592600000000 0.0235459400000000 0.5055676900000000 0.6393448400000000 0.7358252599999999 0.8078358000000000 0.1303653100000000 0.8170795399999999 0.8891926500000000 0.6897132800000000 0.3493398500000000 0.7969846100000000 0.2682933700000000 0.5891957100000000 0.9944323100000000 0.1393448400000000 0.2641747400000000 0.2030153900000000 0.2682933700000000 0.4108042900000000 0.0965467400000000 0.7448592600000000 0.9764540600000000 0.1108073500000000 0.6897132800000000 0.6506601500000000 0.6921642000000000 0.6303653100000000 0.1829204600000000 0.9034532600000000 0.7448592600000000 0.0235459400000000 0.0055676900000000 0.1393448400000000 0.7358252599999999 0.3078358000000000 0.6303653100000000 0.8170795399999999 0.6896382100000000 0.7569812600000000 0.7800324000000000 0.3055650900000000 0.6685579800000000 0.0050090400000000 0.6944349100000000 0.6685579800000000 0.9949909600000000 0.3996159100000000 0.1600758900000000 0.1756437500000000 0.6003840899999999 0.1600758900000000 0.8243562500000000 0.3103617900000000 0.7569812600000000 0.2199676000000000 0.1896382100000000 0.2569812600000000 0.7800324000000000 0.8055650900000000 0.1685579800000000 0.0050090400000000 0.1944349100000000 0.1685579800000000 0.9949909600000000 0.8996159100000000 0.6600758900000000 0.1756437500000000 0.1003840900000000 0.6600758900000000 0.8243562500000000 0.8103617900000000 0.2569812600000000 0.2199676000000000 0.4050375600000000 0.4373779500000000 0.4351390200000000 0.3164308400000000 0.8813161000000000 0.5045525399999999 0.6176740600000000 0.9625859999999999 0.5747864400000000 0.4710790800000000 0.9946989700000000 0.0644639600000000 0.4838250600000000 0.0693300700000000 0.4047916700000000 0.6835691600000000 0.8813161000000000 0.4954474600000000 0.5573233600000000 0.9019611700000000 0.3003057300000000 0.5099685700000001 0.5700993700000000 0.3806231900000000 0.5215282000000000 0.4599234100000000 0.8945565000000000 0.7002154400000000 0.3835087100000000 0.5175755900000000 0.4318304600000000 0.4148478600000000 0.7016716400000000 0.4900314300000000 0.5700993700000000 0.6193768100000000 0.1801923500000000 0.5667369400000000 0.3493117400000000 0.4426766400000000 0.9019611700000000 0.6996942700000000 0.8887157300000000 0.3192503500000000 0.8501992400000000 0.5949624400000000 0.4373779500000000 0.5648609800000000 0.7367059100000000 0.3028648100000000 0.7082751800000000 0.1890047200000000 0.9011980500000000 0.2596862600000000 0.4784718000000000 0.4599234100000000 0.1054435000000000 0.1112842700000000 0.3192503500000000 0.1498007600000000 0.8198076500000000 0.5667369400000000 0.6506882600000000 0.3823259400000000 0.9625859999999999 0.4252135600000000 0.5681695400000000 0.4148478600000000 0.2983283600000000 0.5289209200000000 0.9946989700000000 0.9355360400000000 0.2997845600000000 0.3835087100000000 0.4824244100000000 0.8109952800000000 0.9011980500000000 0.7403137399999999 0.9107330300000001 0.8642969400000000 0.9247805300000000 0.0892669700000000 0.8642969400000000 0.0752194700000000 0.2632940900000000 0.3028648100000000 0.2917248200000000 0.5161749400000000 0.0693300700000000 0.5952083300000000 0.9050375600000000 0.9373779500000000 0.4351390200000000 0.8164308400000000 0.3813161000000000 0.5045525399999999 0.1176740600000000 0.4625860000000000 0.5747864400000000 0.9710790800000000 0.4946989700000000 0.0644639600000000 0.9838250600000000 0.5693300700000000 0.4047916700000000 0.1835691600000000 0.3813161000000000 0.4954474600000000 0.0573233600000000 0.4019611700000000 0.3003057300000000 0.0099685700000000 0.0700993700000000 0.3806231900000000 0.0215282000000000 0.9599234100000000 0.8945565000000000 0.2002154400000000 0.8835087100000000 0.5175755900000000 0.9318304600000000 0.9148478600000000 0.7016716400000000 0.9900314300000000 0.0700993700000000 0.6193768100000000 0.6801923500000000 0.0667369400000000 0.3493117400000000 0.9426766400000000 0.4019611700000000 0.6996942700000000 0.3887157300000000 0.8192503500000000 0.8501992400000000 0.0949624400000000 0.9373779500000000 0.5648609800000000 0.2367059100000000 0.8028648100000000 0.7082751800000000 0.6890047200000000 0.4011980500000000 0.2596862600000000 0.9784718000000000 0.9599234100000000 0.1054435000000000 0.6112842700000001 0.8192503500000000 0.1498007600000000 0.3198076500000000 0.0667369400000000 0.6506882600000000 0.8823259400000000 0.4625860000000000 0.4252135600000000 0.0681695400000000 0.9148478600000000 0.2983283600000000 0.0289209200000000 0.4946989700000000 0.9355360400000000 0.7997845600000000 0.8835087100000000 0.4824244100000000 0.3109952800000000 0.4011980500000000 0.7403137399999999 0.4107330300000000 0.3642969400000000 0.9247805300000000 0.5892669699999999 0.3642969400000000 0.0752194700000000 0.7632940900000000 0.8028648100000000 0.2917248200000000 0.0161749400000000 0.5693300700000000 0.5952083300000000vasp-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 3 1 0.000 0.000 0.000