# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d81a871d-aa73-4dbf-a919-cbbee9613158/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 Sb4Cl2O5 / P2_1/c (14) / materials id 23419](https://mdr.nims.go.jp/datasets/7613be08-454e-4be4-9528-d288163b9e96) ## Fulltext phonopy: version: 2.17.1 frequency\_unit\_conversion\_factor: 15.633302 symmetry\_tolerance: 1.00000e-05 nac\_unit\_conversion\_factor: 14.399652 configuration: save\_params: ".true." physical\_unit: atomic\_mass: "AMU" length: "angstrom" force\_constants: "eV/angstrom^2" space\_group: type: "P2\_1/c" number: 14 Hall\_symbol: "-P 2ybc" supercell\_matrix: - \[ 2, 0, 0 \] - \[ 0, 3, 0 \] - \[ 0, 0, 1 \] primitive\_cell: lattice: - \[ 6.137051820000000, 0.000000000000000, -0.067622050000000 \] # a - 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symbol: Sb # 115 coordinates: \[ 0.095714365000000, 0.259228913333333, 0.051724380000000 \] mass: 121.760000 reduced\_to: 115 - symbol: Sb # 116 coordinates: \[ 0.595714365000000, 0.259228913333333, 0.051724380000000 \] mass: 121.760000 reduced\_to: 115 - symbol: Sb # 117 coordinates: \[ 0.095714365000000, 0.592562246666667, 0.051724380000000 \] mass: 121.760000 reduced\_to: 115 - symbol: Sb # 118 coordinates: \[ 0.595714365000000, 0.592562246666667, 0.051724380000000 \] mass: 121.760000 reduced\_to: 115 - symbol: Sb # 119 coordinates: \[ 0.095714365000000, 0.925895580000000, 0.051724380000000 \] mass: 121.760000 reduced\_to: 115 - symbol: Sb # 120 coordinates: \[ 0.595714365000000, 0.925895580000000, 0.051724380000000 \] mass: 121.760000 reduced\_to: 115 - symbol: Sb # 121 coordinates: \[ 0.095714365000000, 0.240771086666667, 0.551724380000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 122 coordinates: \[ 0.595714365000000, 0.240771086666667, 0.551724380000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 123 coordinates: \[ 0.095714365000000, 0.574104420000000, 0.551724380000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 124 coordinates: \[ 0.595714365000000, 0.574104420000000, 0.551724380000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 125 coordinates: \[ 0.095714365000000, 0.907437753333333, 0.551724380000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 126 coordinates: \[ 0.595714365000000, 0.907437753333333, 0.551724380000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 127 coordinates: \[ 0.404285635000000, 0.074104420000000, 0.948275620000000 \] mass: 121.760000 reduced\_to: 127 - symbol: Sb # 128 coordinates: \[ 0.904285635000000, 0.074104420000000, 0.948275620000000 \] mass: 121.760000 reduced\_to: 127 - symbol: Sb # 129 coordinates: \[ 0.404285635000000, 0.407437753333333, 0.948275620000000 \] mass: 121.760000 reduced\_to: 127 - symbol: Sb # 130 coordinates: \[ 0.904285635000000, 0.407437753333333, 0.948275620000000 \] mass: 121.760000 reduced\_to: 127 - symbol: Sb # 131 coordinates: \[ 0.404285635000000, 0.740771086666667, 0.948275620000000 \] mass: 121.760000 reduced\_to: 127 - symbol: Sb # 132 coordinates: \[ 0.904285635000000, 0.740771086666667, 0.948275620000000 \] mass: 121.760000 reduced\_to: 127 born\_effective\_charge: - # 1 (O) - \[ -2.447098070000000, -0.540796830000000, 0.641898070000000 \] - \[ -1.307658570000000, -1.913629980000000, -0.812597130000000 \] - \[ 0.966076630000000, -0.874898100000000, -3.435885330000000 \] - # 2 (O) - \[ -2.447098070000000, 0.540796830000000, 0.641898070000000 \] - \[ 1.307658570000000, -1.913629980000000, 0.812597130000000 \] - \[ 0.966076630000000, 0.874898100000000, -3.435885330000000 \] - # 3 (O) - \[ -2.447098070000000, -0.540796830000000, 0.641898070000000 \] - \[ -1.307658570000000, -1.913629980000000, -0.812597130000000 \] - \[ 0.966076630000000, -0.874898100000000, -3.435885330000000 \] - # 4 (O) - \[ -2.447098070000000, 0.540796830000000, 0.641898070000000 \] - \[ 1.307658570000000, -1.913629980000000, 0.812597130000000 \] - \[ 0.966076630000000, 0.874898100000000, -3.435885330000000 \] - # 5 (O) - \[ -2.480695130000000, -0.958283090000000, 0.042739730000000 \] - \[ -1.760406470000000, -2.532638000000000, -0.899999370000000 \] - \[ -0.207142280000000, -1.444953440000000, -2.634228290000000 \] - # 6 (O) - \[ -2.480695130000000, 0.958283090000000, 0.042739730000000 \] - \[ 1.760406470000000, -2.532638000000000, 0.899999370000000 \] - \[ -0.207142280000000, 1.444953440000000, -2.634228290000000 \] - # 7 (O) - \[ -2.480695130000000, -0.958283090000000, 0.042739730000000 \] - \[ -1.760406470000000, -2.532638000000000, -0.899999370000000 \] - \[ -0.207142280000000, -1.444953440000000, -2.634228290000000 \] - # 8 (O) - \[ -2.480695130000000, 0.958283090000000, 0.042739730000000 \] - \[ 1.760406470000000, -2.532638000000000, 0.899999370000000 \] - \[ -0.207142280000000, 1.444953440000000, -2.634228290000000 \] - # 9 (O) - \[ -2.143047590000000, -1.255235860000000, -0.705524990000000 \] - \[ -2.059418500000000, -3.533002430000000, -1.264647560000000 \] - \[ -0.838649140000000, -0.907314180000000, -1.536692050000000 \] - # 10 (O) - \[ -2.143047590000000, 1.255235860000000, -0.705524990000000 \] - \[ 2.059418500000000, -3.533002430000000, 1.264647560000000 \] - \[ -0.838649140000000, 0.907314180000000, -1.536692050000000 \] - # 11 (Cl) - \[ -1.960114790000000, 0.678922190000000, 0.159059060000000 \] - \[ 0.497795030000000, -2.180207760000000, 0.068531330000000 \] - \[ 0.185358870000000, 0.173630210000000, -1.568418130000000 \] - # 12 (Cl) - \[ -1.960114790000000, -0.678922190000000, 0.159059060000000 \] - \[ -0.497795030000000, -2.180207760000000, -0.068531330000000 \] - \[ 0.185358870000000, -0.173630210000000, -1.568418130000000 \] - # 13 (Cl) - \[ -1.960114790000000, 0.678922190000000, 0.159059060000000 \] - \[ 0.497795030000000, -2.180207760000000, 0.068531330000000 \] - \[ 0.185358870000000, 0.173630210000000, -1.568418130000000 \] - # 14 (Cl) - \[ -1.960114790000000, -0.678922190000000, 0.159059060000000 \] - \[ -0.497795030000000, -2.180207760000000, -0.068531330000000 \] - \[ 0.185358870000000, -0.173630210000000, -1.568418130000000 \] - # 15 (Sb) - \[ 4.084253080000000, 0.482825700000000, -0.199950000000000 \] - \[ 0.909451330000000, 3.963360880000000, -0.348291410000000 \] - \[ -0.091993140000000, -0.082917990000000, 3.823753180000000 \] - # 16 (Sb) - \[ 4.084253080000000, -0.482825700000000, -0.199950000000000 \] - \[ -0.909451330000000, 3.963360880000000, 0.348291410000000 \] - \[ -0.091993140000000, 0.082917990000000, 3.823753180000000 \] - # 17 (Sb) - \[ 4.084253080000000, 0.482825700000000, -0.199950000000000 \] - \[ 0.909451330000000, 3.963360880000000, -0.348291410000000 \] - \[ -0.091993140000000, -0.082917990000000, 3.823753180000000 \] - # 18 (Sb) - \[ 4.084253080000000, -0.482825700000000, -0.199950000000000 \] - \[ -0.909451330000000, 3.963360880000000, 0.348291410000000 \] - \[ -0.091993140000000, 0.082917990000000, 3.823753180000000 \] - # 19 (Sb) - \[ 3.875178700000000, 0.066504200000000, -0.290984370000000 \] - \[ 0.304068960000000, 4.429616060000000, 0.223190810000000 \] - \[ -0.432975530000000, 0.231368590000000, 4.583124600000000 \] - # 20 (Sb) - \[ 3.875178700000000, -0.066504200000000, -0.290984370000000 \] - \[ -0.304068960000000, 4.429616060000000, -0.223190810000000 \] - \[ -0.432975530000000, -0.231368590000000, 4.583124600000000 \] - # 21 (Sb) - \[ 3.875178700000000, 0.066504200000000, -0.290984370000000 \] - \[ 0.304068960000000, 4.429616060000000, 0.223190810000000 \] - \[ -0.432975530000000, 0.231368590000000, 4.583124600000000 \] - # 22 (Sb) - \[ 3.875178700000000, -0.066504200000000, -0.290984370000000 \] - \[ -0.304068960000000, 4.429616060000000, -0.223190810000000 \] - \[ -0.432975530000000, -0.231368590000000, 4.583124600000000 \] dielectric\_constant: - \[ 5.244685080000000, 0.000000000000000, -0.177797940000000 \] - \[ 0.000000000000000, 5.567616490000000, 0.000000000000000 \] - \[ -0.177797180000000, 0.000000000000000, 5.359516780000000 \] displacements: - atom: 1 displacement: \[ 0.0099993930016022, 0.0000000000000000, -0.0001101798507421 \] forces: - \[ -0.1234020000000000, -0.0326777000000000, 0.0597305900000000 \] - \[ -0.0001008300000000, 0.0005806000000000, 0.0023724100000000 \] - \[ -0.0016014100000000, 0.0015239800000000, 0.0036558400000000 \] - \[ -0.0003051500000000, 0.0010501100000000, 0.0025327000000000 \] - \[ -0.0016054800000000, 0.0007243900000000, 0.0031837900000000 \] - \[ -0.0003106200000000, 0.0010510200000000, 0.0025613900000000 \] - \[ 0.0022142400000000, -0.0000476400000000, -0.0026547000000000 \] - \[ 0.0002335900000000, 0.0001911000000000, -0.0021796400000000 \] - \[ 0.0011144300000000, 0.0007282600000000, -0.0024902400000000 \] - \[ 0.0009829300000000, 0.0008677500000000, -0.0027001300000000 \] - \[ 0.0022026600000000, 0.0007646300000000, -0.0032818900000000 \] - \[ 0.0002225300000000, 0.0014037100000000, -0.0033595500000000 \] - \[ 0.0021166100000000, -0.0006292900000000, -0.0025888500000000 \] - \[ 0.0085344200000000, -0.0030404800000000, -0.0216299800000000 \] - \[ 0.0018601900000000, -0.0003711900000000, -0.0027630800000000 \] - \[ 0.0019188800000000, 0.0003735400000000, -0.0030021400000000 \] - \[ 0.0019160700000000, -0.0000389900000000, -0.0021157700000000 \] - \[ 0.0013637300000000, -0.0006450500000000, -0.0028090800000000 \] - \[ -0.0018913300000000, -0.0000944200000000, 0.0025811800000000 \] - \[ -0.0009523000000000, -0.0006711300000000, 0.0024613500000000 \] - \[ -0.0014784800000000, -0.0005726500000000, 0.0021667600000000 \] - \[ 0.0004791000000000, -0.0007876800000000, 0.0017896400000000 \] - \[ -0.0013662200000000, -0.0002982000000000, 0.0023061700000000 \] - \[ -0.0012842600000000, -0.0004427200000000, 0.0025342100000000 \] - \[ -0.0088376100000000, 0.0026965200000000, 0.0070553700000000 \] - \[ -0.0027285700000000, 0.0027040800000000, 0.0022662400000000 \] - \[ -0.0035362100000000, 0.0024689100000000, 0.0014513300000000 \] - \[ -0.0028665600000000, 0.0027494000000000, 0.0022826900000000 \] - \[ -0.0032890700000000, 0.0029475900000000, 0.0025150600000000 \] - \[ -0.0026975900000000, 0.0031619700000000, 0.0025626500000000 \] - \[ 0.0047135100000000, 0.0021290000000000, -0.0026839900000000 \] - \[ 0.0026052000000000, 0.0033469500000000, -0.0043456100000000 \] - \[ 0.0031638500000000, 0.0029439600000000, -0.0026263400000000 \] - \[ 0.0028531200000000, 0.0033882200000000, -0.0030113800000000 \] - \[ 0.0036016000000000, 0.0026119700000000, -0.0023952200000000 \] - \[ 0.0028575300000000, 0.0033754300000000, -0.0027975300000000 \] - \[ 0.0048826600000000, -0.0023896600000000, -0.0023970100000000 \] - \[ 0.0002068100000000, 0.0040837900000000, 0.0074190600000000 \] - \[ 0.0049665600000000, -0.0018095700000000, -0.0024179300000000 \] - \[ 0.0031443100000000, -0.0022913200000000, -0.0019649800000000 \] - \[ 0.0042869500000000, -0.0021017000000000, -0.0024546700000000 \] - \[ 0.0030225700000000, -0.0018689500000000, -0.0018682300000000 \] - \[ -0.0105415400000000, 0.0045280000000000, -0.0006435600000000 \] - \[ -0.0017227700000000, -0.0038861300000000, 0.0032798100000000 \] - \[ -0.0041231100000000, -0.0026870000000000, 0.0027434800000000 \] - \[ -0.0018435000000000, -0.0036894000000000, 0.0031079200000000 \] - \[ -0.0038482600000000, -0.0020389300000000, 0.0022296900000000 \] - \[ -0.0033045900000000, -0.0024910800000000, 0.0024759800000000 \] - \[ 0.0004898000000000, 0.0001088000000000, 0.0000199300000000 \] - \[ -0.0011301000000000, -0.0011450100000000, -0.0011398900000000 \] - \[ 0.0001267300000000, 0.0000746200000000, 0.0000532900000000 \] - \[ -0.0004076100000000, -0.0003296600000000, -0.0002146400000000 \] - \[ 0.0002442300000000, 0.0003860900000000, 0.0001281800000000 \] - \[ 0.0001485700000000, 0.0004124000000000, 0.0000652700000000 \] - \[ 0.0014893000000000, -0.0007804800000000, 0.0006786200000000 \] - \[ -0.0031668600000000, -0.0028029400000000, -0.0031312800000000 \] - \[ 0.0015808400000000, -0.0012169600000000, 0.0006797300000000 \] - \[ -0.0114820600000000, 0.0088955900000000, -0.0041026400000000 \] - \[ -0.0000993300000000, 0.0004310000000000, -0.0001530200000000 \] - \[ -0.0007712200000000, 0.0010764900000000, -0.0003717000000000 \] - \[ 0.0009620800000000, -0.0015955600000000, -0.0002097900000000 \] - \[ 0.0012753000000000, -0.0019030000000000, -0.0005576900000000 \] - \[ 0.0006040700000000, -0.0015902100000000, -0.0002403100000000 \] - \[ 0.0008120600000000, -0.0015005200000000, -0.0002363700000000 \] - \[ 0.0006237500000000, -0.0013069400000000, -0.0000006800000000 \] - \[ 0.0006820700000000, -0.0013707600000000, -0.0000532700000000 \] - \[ -0.0006973300000000, -0.0024156400000000, 0.0005553300000000 \] - \[ 0.0029504700000000, -0.0019103600000000, -0.0052640000000000 \] - \[ -0.0010393600000000, -0.0009301800000000, -0.0002102600000000 \] - \[ -0.0004686800000000, -0.0011757600000000, -0.0000712100000000 \] - \[ 0.0001961100000000, 0.0001865100000000, 0.0004649600000000 \] - \[ -0.0007560600000000, -0.0018089600000000, -0.0000002000000000 \] - \[ 0.0035139400000000, 0.0000367600000000, -0.0042356800000000 \] - \[ -0.0007575200000000, 0.0012616600000000, 0.0002316900000000 \] - \[ -0.0007367800000000, 0.0015476700000000, 0.0000843700000000 \] - \[ -0.0009062500000000, 0.0018565900000000, 0.0002156900000000 \] - \[ -0.0007304100000000, 0.0019460900000000, -0.0000863800000000 \] - \[ -0.0011115900000000, 0.0020938500000000, -0.0002188400000000 \] - \[ 0.0101081200000000, 0.0063761500000000, -0.0017220200000000 \] - \[ 0.0022592900000000, 0.0003834100000000, 0.0006765900000000 \] - \[ 0.0005398900000000, 0.0004591600000000, 0.0006987600000000 \] - \[ 0.0039505800000000, 0.0068860500000000, 0.0019101200000000 \] - \[ 0.0007915000000000, 0.0020546400000000, 0.0000759000000000 \] - \[ 0.0008670800000000, 0.0020578000000000, 0.0000033100000000 \] - \[ -0.0018471200000000, -0.0008273000000000, -0.0007719200000000 \] - \[ -0.0001441600000000, 0.0034337600000000, 0.0044770000000000 \] - \[ -0.0009090600000000, -0.0011447600000000, -0.0002051800000000 \] - \[ -0.0010568400000000, -0.0021872000000000, 0.0006456700000000 \] - \[ -0.0015173100000000, -0.0019655900000000, -0.0009948600000000 \] - \[ -0.0006082000000000, -0.0015830100000000, -0.0001634100000000 \] - \[ 0.0022826400000000, -0.0008778300000000, 0.0016534100000000 \] - \[ -0.0014673800000000, -0.0012847700000000, 0.0017427100000000 \] - \[ 0.0010343400000000, -0.0017574400000000, 0.0008247600000000 \] - \[ 0.0007018800000000, -0.0016699300000000, 0.0005434400000000 \] - \[ 0.0003492600000000, -0.0025096200000000, -0.0000565800000000 \] - \[ 0.0002567400000000, -0.0008398900000000, 0.0005740900000000 \] - \[ 0.0466388300000000, -0.0174433700000000, -0.0396962500000000 \] - \[ -0.0023602100000000, 0.0015815600000000, -0.0005635800000000 \] - \[ 0.0016456900000000, 0.0012638300000000, -0.0000800600000000 \] - \[ -0.0021334000000000, -0.0001781800000000, -0.0005722300000000 \] - \[ 0.0011591900000000, -0.0003017300000000, 0.0004323600000000 \] - \[ -0.0001161600000000, 0.0009246500000000, 0.0006290400000000 \] - \[ -0.0035510900000000, 0.0004742900000000, 0.0007548700000000 \] - \[ 0.0033966600000000, -0.0000604900000000, -0.0022707100000000 \] - \[ -0.0031394600000000, 0.0030763600000000, -0.0013585800000000 \] - \[ 0.0000766000000000, 0.0005940100000000, -0.0025534300000000 \] - \[ -0.0009270700000000, 0.0004773700000000, -0.0009551000000000 \] - \[ -0.0004068600000000, 0.0004094800000000, -0.0007443000000000 \] - \[ 0.0245580600000000, 0.0063693900000000, 0.0086081800000000 \] - \[ -0.0017514000000000, 0.0009013400000000, 0.0007100100000000 \] - \[ 0.0039160500000000, -0.0048193900000000, 0.0021368500000000 \] - \[ -0.0013548600000000, -0.0009083100000000, 0.0009097600000000 \] - \[ 0.0009576400000000, -0.0013974700000000, 0.0005292700000000 \] - \[ 0.0001445000000000, -0.0011372000000000, 0.0006140000000000 \] - \[ -0.0028925900000000, 0.0003597500000000, 0.0005996200000000 \] - \[ 0.0000701500000000, 0.0003775100000000, 0.0007499800000000 \] - \[ -0.0006027900000000, -0.0005833000000000, -0.0005417000000000 \] - \[ -0.0004172800000000, -0.0006638800000000, -0.0002379900000000 \] - \[ -0.0007963600000000, -0.0007814400000000, -0.0003230800000000 \] - \[ -0.0001094000000000, -0.0010065200000000, -0.0000416000000000 \] - \[ -0.0033509100000000, 0.0020314200000000, -0.0013842300000000 \] - \[ 0.0533374900000000, 0.0216056600000000, -0.0068063800000000 \] - \[ -0.0011206000000000, -0.0000102500000000, -0.0003821900000000 \] - \[ -0.0002357200000000, -0.0013923800000000, -0.0009205300000000 \] - \[ -0.0025714900000000, -0.0010607300000000, -0.0013185900000000 \] - \[ -0.0004838500000000, 0.0011456500000000, -0.0012300500000000 \] - \[ 0.0008082100000000, -0.0006806800000000, 0.0035777200000000 \] - \[ -0.0001485600000000, 0.0007788900000000, 0.0004477100000000 \] - \[ 0.0015665100000000, 0.0013178300000000, 0.0010749100000000 \] - \[ 0.0000430700000000, 0.0007168700000000, 0.0003966500000000 \] - \[ 0.0006579700000000, -0.0002168500000000, 0.0007044100000000 \] - \[ 0.0006374000000000, -0.0001225100000000, 0.0004303800000000 \] - atom: 1 displacement: \[ -0.0099993930016022, 0.0000000000000000, 0.0001101798507421 \] forces: - \[ 0.1188074500000000, 0.0313717800000000, -0.0549902400000000 \] - \[ -0.0023922300000000, 0.0006211000000000, 0.0028602900000000 \] - \[ -0.0008904300000000, -0.0003095800000000, 0.0015838100000000 \] - \[ -0.0021839100000000, 0.0001576000000000, 0.0027032300000000 \] - \[ -0.0008843700000000, 0.0004810300000000, 0.0020480100000000 \] - \[ -0.0021902200000000, 0.0001508600000000, 0.0026753800000000 \] - \[ 0.0002860700000000, 0.0012458000000000, -0.0025799700000000 \] - \[ 0.0022565700000000, 0.0010095400000000, -0.0030438800000000 \] - \[ 0.0013799600000000, 0.0004816000000000, -0.0027461400000000 \] - \[ 0.0015116000000000, 0.0003400900000000, -0.0025372700000000 \] - \[ 0.0002886000000000, 0.0004343900000000, -0.0019457300000000 \] - \[ 0.0022714600000000, -0.0002046200000000, -0.0018709300000000 \] - \[ 0.0003840600000000, -0.0005741500000000, -0.0026559400000000 \] - \[ -0.0059906600000000, 0.0018643800000000, 0.0161646500000000 \] - \[ 0.0006373900000000, -0.0008328300000000, -0.0024756800000000 \] - \[ 0.0005786500000000, -0.0015806300000000, -0.0022343400000000 \] - \[ 0.0005816200000000, -0.0011689300000000, -0.0031332100000000 \] - 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