# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c28059d-f9b7-4f2d-a335-650859b1d304/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 Na2Be(SiO3)2 / Fdd2 (43) / materials id 556013](https://mdr.nims.go.jp/datasets/046f4f0c-8cc2-4e6a-95e3-84457d289845) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 24Be 9.01300000 2.00000000 PAW_PBE Be 06Sep2000 48Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 144O 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 Na Be Si O 1.0 6.8898655900000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 21.1815697299999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 21.1693387599999987 Na Be Si O 48 24 48 144Direct 0.0057794400000000 0.1737999500000000 0.2805074900000000 0.2603830800000000 0.0923132600000000 0.1649788800000000 0.7500000000000000 0.7500000000000000 0.0112463800000000 0.0000000000000000 0.0000000000000000 0.3904246400000000 0.4896169200000000 0.8423132600000001 0.4149788800000000 0.7396169200000000 0.9076867400000000 0.1649788800000000 0.2442205600000000 0.9237999500000000 0.0305074900000000 0.5103830800000000 0.1576867400000000 0.4149788800000000 0.9942205600000000 0.8262000500000000 0.2805074900000000 0.2500000000000000 0.7500000000000000 0.1404246400000000 0.5000000000000000 0.0000000000000000 0.2612463800000000 0.7557794400000000 0.0762000500000000 0.0305074900000000 0.0057794400000000 0.6737999500000000 0.7805074900000000 0.2603830800000000 0.5923132600000001 0.6649788800000000 0.7500000000000000 0.2500000000000000 0.5112463800000000 0.0000000000000000 0.5000000000000000 0.8904246400000000 0.4896169200000000 0.3423132600000000 0.9149788800000000 0.7396169200000000 0.4076867400000000 0.6649788800000000 0.2442205600000000 0.4237999500000000 0.5305074900000000 0.5103830800000000 0.6576867399999999 0.9149788800000000 0.9942205600000000 0.3262000500000000 0.7805074900000000 0.2500000000000000 0.2500000000000000 0.6404246400000000 0.5000000000000000 0.5000000000000000 0.7612463800000000 0.7557794400000000 0.5762000500000000 0.5305074900000000 0.5057794400000000 0.1737999500000000 0.7805074900000000 0.7603830800000000 0.0923132600000000 0.6649788800000000 0.2500000000000000 0.7500000000000000 0.5112463800000000 0.5000000000000000 0.0000000000000000 0.8904246400000000 0.9896169200000000 0.8423132600000001 0.9149788800000000 0.2396169200000000 0.9076867400000000 0.6649788800000000 0.7442205600000000 0.9237999500000000 0.5305074900000000 0.0103830800000000 0.1576867400000000 0.9149788800000000 0.4942205600000000 0.8262000500000000 0.7805074900000000 0.7500000000000000 0.7500000000000000 0.6404246400000000 0.0000000000000000 0.0000000000000000 0.7612463800000000 0.2557794400000000 0.0762000500000000 0.5305074900000000 0.5057794400000000 0.6737999500000000 0.2805074900000000 0.7603830800000000 0.5923132600000001 0.1649788800000000 0.2500000000000000 0.2500000000000000 0.0112463800000000 0.5000000000000000 0.5000000000000000 0.3904246400000000 0.9896169200000000 0.3423132600000000 0.4149788800000000 0.2396169200000000 0.4076867400000000 0.1649788800000000 0.7442205600000000 0.4237999500000000 0.0305074900000000 0.0103830800000000 0.6576867399999999 0.4149788800000000 0.4942205600000000 0.3262000500000000 0.2805074900000000 0.7500000000000000 0.2500000000000000 0.1404246400000000 0.0000000000000000 0.5000000000000000 0.2612463800000000 0.2557794400000000 0.5762000500000000 0.0305074900000000 0.9849523000000000 0.8318950300000000 0.0755363600000000 0.0150477000000000 0.1681049700000000 0.0755363600000000 0.2650477000000000 0.0818950300000000 0.3255363600000000 0.7349523000000000 0.9181049700000000 0.3255363600000000 0.5000000000000000 0.0000000000000000 0.1154281400000000 0.2500000000000000 0.7500000000000000 0.3654281400000000 0.9849523000000000 0.3318950300000000 0.5755363600000001 0.0150477000000000 0.6681049700000000 0.5755363600000001 0.2650477000000000 0.5818950300000000 0.8255363600000000 0.7349523000000000 0.4181049700000000 0.8255363600000000 0.5000000000000000 0.5000000000000000 0.6154281400000000 0.2500000000000000 0.2500000000000000 0.8654281400000000 0.4849523000000000 0.8318950300000000 0.5755363600000001 0.5150477000000000 0.1681049700000000 0.5755363600000001 0.7650477000000000 0.0818950300000000 0.8255363600000000 0.2349523000000000 0.9181049700000000 0.8255363600000000 0.0000000000000000 0.0000000000000000 0.6154281400000000 0.7500000000000000 0.7500000000000000 0.8654281400000000 0.4849523000000000 0.3318950300000000 0.0755363600000000 0.5150477000000000 0.6681049700000000 0.0755363600000000 0.7650477000000000 0.5818950300000000 0.3255363600000000 0.2349523000000000 0.4181049700000000 0.3255363600000000 0.0000000000000000 0.5000000000000000 0.1154281400000000 0.7500000000000000 0.2500000000000000 0.3654281400000000 0.2560882600000000 0.0663664900000000 0.0122619500000000 0.9886290700000000 0.8500467700000001 0.4252699800000000 0.5000000000000000 0.0000000000000000 0.4096411100000000 0.0113709300000000 0.1499532300000000 0.4252699800000000 0.5060882600000001 0.1836335100000000 0.2622619500000000 0.4939117400000000 0.8163664900000001 0.2622619500000000 0.2386290700000000 0.8999532300000000 0.1752699800000000 0.2500000000000000 0.7500000000000000 0.9999033500000000 0.7439117399999999 0.9336335099999999 0.0122619500000000 0.0000000000000000 0.0000000000000000 0.2499033500000000 0.7613709300000000 0.1000467700000000 0.1752699800000000 0.7500000000000000 0.7500000000000000 0.1596411100000000 0.2560882600000000 0.5663664900000001 0.5122619500000001 0.9886290700000000 0.3500467700000000 0.9252699800000000 0.5000000000000000 0.5000000000000000 0.9096411100000000 0.0113709300000000 0.6499532299999999 0.9252699800000000 0.5060882600000001 0.6836335099999999 0.7622619500000000 0.4939117400000000 0.3163664900000000 0.7622619500000000 0.2386290700000000 0.3999532300000000 0.6752699799999999 0.2500000000000000 0.2500000000000000 0.4999033500000000 0.7439117399999999 0.4336335100000000 0.5122619500000001 0.0000000000000000 0.5000000000000000 0.7499033500000001 0.7613709300000000 0.6000467700000001 0.6752699799999999 0.7500000000000000 0.2500000000000000 0.6596411099999999 0.7560882600000001 0.0663664900000000 0.5122619500000001 0.4886290700000000 0.8500467700000001 0.9252699800000000 0.0000000000000000 0.0000000000000000 0.9096411100000000 0.5113709300000000 0.1499532300000000 0.9252699800000000 0.0060882600000000 0.1836335100000000 0.7622619500000000 0.9939117400000000 0.8163664900000001 0.7622619500000000 0.7386290700000000 0.8999532300000000 0.6752699799999999 0.7500000000000000 0.7500000000000000 0.4999033500000000 0.2439117400000000 0.9336335099999999 0.5122619500000001 0.5000000000000000 0.0000000000000000 0.7499033500000001 0.2613709300000000 0.1000467700000000 0.6752699799999999 0.2500000000000000 0.7500000000000000 0.6596411099999999 0.7560882600000001 0.5663664900000001 0.0122619500000000 0.4886290700000000 0.3500467700000000 0.4252699800000000 0.0000000000000000 0.5000000000000000 0.4096411100000000 0.5113709300000000 0.6499532299999999 0.4252699800000000 0.0060882600000000 0.6836335099999999 0.2622619500000000 0.9939117400000000 0.3163664900000000 0.2622619500000000 0.7386290700000000 0.3999532300000000 0.1752699800000000 0.7500000000000000 0.2500000000000000 0.9999033500000000 0.2439117400000000 0.4336335100000000 0.0122619500000000 0.5000000000000000 0.5000000000000000 0.2499033500000000 0.2613709300000000 0.6000467700000001 0.1752699800000000 0.2500000000000000 0.2500000000000000 0.1596411100000000 0.3309197900000000 0.1339506300000000 0.2713453700000000 0.6690802100000000 0.8660493700000000 0.2713453700000000 0.3095893400000000 0.9862348100000000 0.4569501500000000 0.4404106600000000 0.2362348100000000 0.2069501500000000 0.4220739000000000 0.9450289800000000 0.1632817900000000 0.2941818300000000 0.8491812200000000 0.2327318800000000 0.1720739000000000 0.8049710200000000 0.4132817900000000 0.6904106600000000 0.0137651900000000 0.4569501500000000 0.0605629900000000 0.7678473700000000 0.0402952500000000 0.8279261000000000 0.1950289800000000 0.4132817900000000 0.9190802100000000 0.8839506300000000 0.0213453700000000 0.4316594600000000 0.7764516000000000 0.3236953200000000 0.5779261000000000 0.0549710200000000 0.1632817900000000 0.8105629900000000 0.9821526300000000 0.2902952500000000 0.5595893400000000 0.7637651900000000 0.2069501500000000 0.6816594600000000 0.9735484000000000 0.0736953200000000 0.1680844100000000 0.8598517999999999 0.1151358600000000 0.1992072000000000 0.1876155400000000 0.1194221900000000 0.0441818300000000 0.9008187800000000 0.4827318800000000 0.5683405400000000 0.2235484000000000 0.3236953200000000 0.4492072000000000 0.0623844600000000 0.3694221900000000 0.8007928000000000 0.8123844600000000 0.1194221900000000 0.9394370100000000 0.2321526300000000 0.0402952500000000 0.7058181700000000 0.1508187800000000 0.2327318800000000 0.1894370100000000 0.0178473700000000 0.2902952500000000 0.3183405400000000 0.0264516000000000 0.0736953200000000 0.9526070700000000 0.0612789700000000 0.2031657300000000 0.9558181700000000 0.0991812200000000 0.4827318800000000 0.5507928000000000 0.9376155400000000 0.3694221900000000 0.0819155900000000 0.1098518000000000 0.3651358600000000 0.0809197900000000 0.1160493700000000 0.0213453700000000 0.0473929300000000 0.9387210300000000 0.2031657300000000 0.2026070700000000 0.1887210300000000 0.4531657300000000 0.9180844100000000 0.8901482000000001 0.3651358600000000 0.8319155900000000 0.1401482000000000 0.1151358600000000 0.7973929300000000 0.8112789700000000 0.4531657300000000 0.3309197900000000 0.6339506300000000 0.7713453700000000 0.6690802100000000 0.3660493700000000 0.7713453700000000 0.3095893400000000 0.4862348100000000 0.9569501500000001 0.4404106600000000 0.7362348100000000 0.7069501499999999 0.4220739000000000 0.4450289800000000 0.6632817900000000 0.2941818300000000 0.3491812200000000 0.7327318800000000 0.1720739000000000 0.3049710200000000 0.9132817900000000 0.6904106600000000 0.5137651900000000 0.9569501500000001 0.0605629900000000 0.2678473700000000 0.5402952500000000 0.8279261000000000 0.6950289800000000 0.9132817900000000 0.9190802100000000 0.3839506300000000 0.5213453699999999 0.4316594600000000 0.2764516000000000 0.8236953200000000 0.5779261000000000 0.5549710200000000 0.6632817900000000 0.8105629900000000 0.4821526300000000 0.7902952500000000 0.5595893400000000 0.2637651900000000 0.7069501499999999 0.6816594600000000 0.4735484000000000 0.5736953200000000 0.1680844100000000 0.3598518000000000 0.6151358600000000 0.1992072000000000 0.6876155400000000 0.6194221900000000 0.0441818300000000 0.4008187800000000 0.9827318800000000 0.5683405400000000 0.7235484000000000 0.8236953200000000 0.4492072000000000 0.5623844600000000 0.8694221900000000 0.8007928000000000 0.3123844600000000 0.6194221900000000 0.9394370100000000 0.7321526300000001 0.5402952500000000 0.7058181700000000 0.6508187800000000 0.7327318800000000 0.1894370100000000 0.5178473699999999 0.7902952500000000 0.3183405400000000 0.5264516000000000 0.5736953200000000 0.9526070700000000 0.5612789700000000 0.7031657300000000 0.9558181700000000 0.5991812200000000 0.9827318800000000 0.5507928000000000 0.4376155400000000 0.8694221900000000 0.0819155900000000 0.6098517999999999 0.8651358600000000 0.0809197900000000 0.6160493700000000 0.5213453699999999 0.0473929300000000 0.4387210300000000 0.7031657300000000 0.2026070700000000 0.6887210300000000 0.9531657300000000 0.9180844100000000 0.3901482000000000 0.8651358600000000 0.8319155900000000 0.6401482000000001 0.6151358600000000 0.7973929300000000 0.3112789700000000 0.9531657300000000 0.8309197900000000 0.1339506300000000 0.7713453700000000 0.1690802100000000 0.8660493700000000 0.7713453700000000 0.8095893400000000 0.9862348100000000 0.9569501500000001 0.9404106600000000 0.2362348100000000 0.7069501499999999 0.9220739000000000 0.9450289800000000 0.6632817900000000 0.7941818300000000 0.8491812200000000 0.7327318800000000 0.6720739000000000 0.8049710200000000 0.9132817900000000 0.1904106600000000 0.0137651900000000 0.9569501500000001 0.5605629900000000 0.7678473700000000 0.5402952500000000 0.3279261000000000 0.1950289800000000 0.9132817900000000 0.4190802100000000 0.8839506300000000 0.5213453699999999 0.9316594600000000 0.7764516000000000 0.8236953200000000 0.0779261000000000 0.0549710200000000 0.6632817900000000 0.3105629900000000 0.9821526300000000 0.7902952500000000 0.0595893400000000 0.7637651900000000 0.7069501499999999 0.1816594600000000 0.9735484000000000 0.5736953200000000 0.6680844100000001 0.8598517999999999 0.6151358600000000 0.6992072000000000 0.1876155400000000 0.6194221900000000 0.5441818300000000 0.9008187800000000 0.9827318800000000 0.0683405400000000 0.2235484000000000 0.8236953200000000 0.9492072000000000 0.0623844600000000 0.8694221900000000 0.3007928000000000 0.8123844600000000 0.6194221900000000 0.4394370100000000 0.2321526300000000 0.5402952500000000 0.2058181700000000 0.1508187800000000 0.7327318800000000 0.6894370100000000 0.0178473700000000 0.7902952500000000 0.8183405400000000 0.0264516000000000 0.5736953200000000 0.4526070700000000 0.0612789700000000 0.7031657300000000 0.4558181700000000 0.0991812200000000 0.9827318800000000 0.0507928000000000 0.9376155400000000 0.8694221900000000 0.5819155899999999 0.1098518000000000 0.8651358600000000 0.5809197900000000 0.1160493700000000 0.5213453699999999 0.5473929300000000 0.9387210300000000 0.7031657300000000 0.7026070700000000 0.1887210300000000 0.9531657300000000 0.4180844100000000 0.8901482000000001 0.8651358600000000 0.3319155900000000 0.1401482000000000 0.6151358600000000 0.2973929300000000 0.8112789700000000 0.9531657300000000 0.8309197900000000 0.6339506300000000 0.2713453700000000 0.1690802100000000 0.3660493700000000 0.2713453700000000 0.8095893400000000 0.4862348100000000 0.4569501500000000 0.9404106600000000 0.7362348100000000 0.2069501500000000 0.9220739000000000 0.4450289800000000 0.1632817900000000 0.7941818300000000 0.3491812200000000 0.2327318800000000 0.6720739000000000 0.3049710200000000 0.4132817900000000 0.1904106600000000 0.5137651900000000 0.4569501500000000 0.5605629900000000 0.2678473700000000 0.0402952500000000 0.3279261000000000 0.6950289800000000 0.4132817900000000 0.4190802100000000 0.3839506300000000 0.0213453700000000 0.9316594600000000 0.2764516000000000 0.3236953200000000 0.0779261000000000 0.5549710200000000 0.1632817900000000 0.3105629900000000 0.4821526300000000 0.2902952500000000 0.0595893400000000 0.2637651900000000 0.2069501500000000 0.1816594600000000 0.4735484000000000 0.0736953200000000 0.6680844100000001 0.3598518000000000 0.1151358600000000 0.6992072000000000 0.6876155400000000 0.1194221900000000 0.5441818300000000 0.4008187800000000 0.4827318800000000 0.0683405400000000 0.7235484000000000 0.3236953200000000 0.9492072000000000 0.5623844600000000 0.3694221900000000 0.3007928000000000 0.3123844600000000 0.1194221900000000 0.4394370100000000 0.7321526300000001 0.0402952500000000 0.2058181700000000 0.6508187800000000 0.2327318800000000 0.6894370100000000 0.5178473699999999 0.2902952500000000 0.8183405400000000 0.5264516000000000 0.0736953200000000 0.4526070700000000 0.5612789700000000 0.2031657300000000 0.4558181700000000 0.5991812200000000 0.4827318800000000 0.0507928000000000 0.4376155400000000 0.3694221900000000 0.5819155899999999 0.6098517999999999 0.3651358600000000 0.5809197900000000 0.6160493700000000 0.0213453700000000 0.5473929300000000 0.4387210300000000 0.2031657300000000 0.7026070700000000 0.6887210300000000 0.4531657300000000 0.4180844100000000 0.3901482000000000 0.3651358600000000 0.3319155900000000 0.6401482000000001 0.1151358600000000 0.2973929300000000 0.3112789700000000 0.4531657300000000vasp-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 1 1 0.000 0.000 0.000