# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c761d614-a2db-4ecd-8b24-df1cd80a7697/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 Cs2Sb2OF10 / P2/c (13) / materials id 572332](https://mdr.nims.go.jp/datasets/b8201485-f8b3-478e-b7f0-acf0a558d3c0) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.497732100000000, 0.000000000000000, 0.025352150000000 ] # a - [ 0.000000000000000, 5.293431110000000, 0.000000000000000 ] # b - [ -2.543046840000000, 0.000000000000000, 13.618263850000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.761840490000000, 0.600931590000000, 0.593401950000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.761840490000000, 0.399068410000000, 0.093401950000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.238159510000000, 0.399068410000000, 0.406598050000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.238159510000000, 0.600931590000000, 0.906598050000000 ] mass: 132.905452 - symbol: Sb # 5 coordinates: [ 0.706214480000000, 0.983843730000000, 0.334544460000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.706214480000000, 0.016156270000000, 0.834544460000000 ] mass: 121.760000 - symbol: Sb # 7 coordinates: [ 0.293785520000000, 0.983843730000000, 0.165455540000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.293785520000000, 0.016156270000000, 0.665455540000000 ] mass: 121.760000 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.861267360000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.138732640000000, 0.250000000000000 ] mass: 15.999400 - symbol: F # 11 coordinates: [ 0.150752090000000, 0.277193090000000, 0.180603510000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.422433960000000, 0.313708980000000, 0.638437030000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.210593610000000, 0.838386080000000, 0.276017470000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.914040830000000, 0.159241340000000, 0.917684150000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.577566040000000, 0.686291020000000, 0.361562970000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.085959170000000, 0.840758660000000, 0.082315850000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.789406390000000, 0.838386080000000, 0.223982530000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.150752090000000, 0.722806910000000, 0.680603510000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.789406390000000, 0.161613920000000, 0.723982530000000 ] mass: 18.998403 - 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symbol: F # 30 coordinates: [ 0.358952930000000, 0.862245990000000, 0.550641840000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.133289502256515, 0.000000000000000, 0.024890210033536 ] # a* - [ 0.000000000000000, 0.188913387029986, 0.000000000000000 ] # b* - [ -0.000248135554712, 0.000000000000000, 0.073384463002727 ] # c*unit_cell: lattice: - [ 7.497732100000000, 0.000000000000000, 0.025352150000000 ] # a - [ 0.000000000000000, 5.293431110000000, 0.000000000000000 ] # b - [ -2.543046840000000, 0.000000000000000, 13.618263850000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.761840490000000, 0.600931590000000, 0.593401950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.761840490000000, 0.399068410000000, 0.093401950000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.238159510000000, 0.399068410000000, 0.406598050000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.238159510000000, 0.600931590000000, 0.906598050000000 ] mass: 132.905452 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.706214480000000, 0.983843730000000, 0.334544460000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.706214480000000, 0.016156270000000, 0.834544460000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.293785520000000, 0.983843730000000, 0.165455540000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.293785520000000, 0.016156270000000, 0.665455540000000 ] mass: 121.760000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.861267360000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.138732640000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.150752090000000, 0.277193090000000, 0.180603510000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.422433960000000, 0.313708980000000, 0.638437030000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.210593610000000, 0.838386080000000, 0.276017470000000 ] mass: 18.998403 reduced_to: 13 - 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[ 0.000000000000000, 10.586862220000000, 0.000000000000000 ] # b - [ -2.543046840000000, 0.000000000000000, 13.618263850000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.380920245000000, 0.300465795000000, 0.593401950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.880920245000000, 0.300465795000000, 0.593401950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.380920245000000, 0.800465795000000, 0.593401950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.880920245000000, 0.800465795000000, 0.593401950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.380920245000000, 0.199534205000000, 0.093401950000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.880920245000000, 0.199534205000000, 0.093401950000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.380920245000000, 0.699534205000000, 0.093401950000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.880920245000000, 0.699534205000000, 0.093401950000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.119079755000000, 0.199534205000000, 0.406598050000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.619079755000000, 0.199534205000000, 0.406598050000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.119079755000000, 0.699534205000000, 0.406598050000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.619079755000000, 0.699534205000000, 0.406598050000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.119079755000000, 0.300465795000000, 0.906598050000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.619079755000000, 0.300465795000000, 0.906598050000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.119079755000000, 0.800465795000000, 0.906598050000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.619079755000000, 0.800465795000000, 0.906598050000000 ] mass: 132.905452 reduced_to: 13 - symbol: Sb # 17 coordinates: [ 0.353107240000000, 0.491921865000000, 0.334544460000000 ] mass: 121.760000 reduced_to: 17 - 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symbol: F # 108 coordinates: [ 0.542979585000000, 0.579620670000000, 0.582315850000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.320523535000000, 0.068877005000000, 0.449358160000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.820523535000000, 0.068877005000000, 0.449358160000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.320523535000000, 0.568877005000000, 0.449358160000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.820523535000000, 0.568877005000000, 0.449358160000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 113 coordinates: [ 0.211216980000000, 0.343145510000000, 0.138437030000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.711216980000000, 0.343145510000000, 0.138437030000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.211216980000000, 0.843145510000000, 0.138437030000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.711216980000000, 0.843145510000000, 0.138437030000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.179476465000000, 0.431122995000000, 0.550641840000000 ] mass: 18.998403 reduced_to: 117 - symbol: F # 118 coordinates: [ 0.679476465000000, 0.431122995000000, 0.550641840000000 ] mass: 18.998403 reduced_to: 117 - symbol: F # 119 coordinates: [ 0.179476465000000, 0.931122995000000, 0.550641840000000 ] mass: 18.998403 reduced_to: 117 - symbol: F # 120 coordinates: [ 0.679476465000000, 0.931122995000000, 0.550641840000000 ] mass: 18.998403 reduced_to: 117born_effective_charge:- # 1 (Cs) - [ 1.340174580000000, 0.040078730000000, -0.036407800000000 ] - [ 0.072507120000000, 1.335901040000000, -0.024426660000000 ] - [ -0.021444850000000, -0.055754220000000, 1.419210720000000 ]- # 2 (Cs) - [ 1.340174580000000, -0.040078730000000, -0.036407800000000 ] - [ -0.072507120000000, 1.335901040000000, 0.024426660000000 ] - [ -0.021444850000000, 0.055754220000000, 1.419210720000000 ]- # 3 (Cs) - [ 1.340174580000000, 0.040078730000000, -0.036407800000000 ] - [ 0.072507120000000, 1.335901040000000, -0.024426660000000 ] - [ -0.021444850000000, -0.055754220000000, 1.419210720000000 ]- # 4 (Cs) - [ 1.340174580000000, -0.040078730000000, -0.036407800000000 ] - [ -0.072507120000000, 1.335901040000000, 0.024426660000000 ] - [ -0.021444850000000, 0.055754220000000, 1.419210720000000 ]- # 5 (Sb) - [ 4.088846360000000, -0.141137640000000, 0.289987360000000 ] - [ 0.043997830000000, 3.732058770000000, 0.045324340000000 ] - [ 0.258628180000000, -0.300522580000000, 4.129124780000000 ]- # 6 (Sb) - [ 4.088846360000000, 0.141137640000000, 0.289987360000000 ] - [ -0.043997830000000, 3.732058770000000, -0.045324340000000 ] - [ 0.258628180000000, 0.300522580000000, 4.129124780000000 ]- # 7 (Sb) - [ 4.088846360000000, 0.141137640000000, 0.289987360000000 ] - [ -0.043997830000000, 3.732058770000000, -0.045324340000000 ] - [ 0.258628180000000, 0.300522580000000, 4.129124780000000 ]- # 8 (Sb) - [ 4.088846360000000, -0.141137640000000, 0.289987360000000 ] - [ 0.043997830000000, 3.732058770000000, 0.045324340000000 ] - [ 0.258628180000000, -0.300522580000000, 4.129124780000000 ]- # 9 (O) - [ -1.758832550000000, 0.000000000000000, -0.667401920000000 ] - [ 0.000000000000000, -0.935400310000000, 0.000000000000000 ] - [ -0.643306020000000, 0.000000000000000, -1.546090200000000 ]- # 10 (O) - [ -1.758832550000000, 0.000000000000000, -0.667401920000000 ] - [ 0.000000000000000, -0.935400310000000, 0.000000000000000 ] - [ -0.643306020000000, 0.000000000000000, -1.546090200000000 ]- # 11 (F) - [ -1.077570010000000, 0.377212180000000, -0.059711280000000 ] - [ 0.342955040000000, -1.009538710000000, -0.044078600000000 ] - [ -0.085396560000000, -0.047365530000000, -0.770128840000000 ]- # 12 (F) - [ -0.814791420000000, -0.220779950000000, 0.004920300000000 ] - [ -0.296343750000000, -1.101922480000000, 0.190812390000000 ] - [ 0.053159310000000, 0.237160780000000, -0.810627460000000 ]- # 13 (F) - [ -0.870148180000000, -0.186497280000000, 0.269800470000000 ] - [ -0.164384670000000, -0.863019490000000, 0.250251240000000 ] - [ 0.171828330000000, 0.202695260000000, -1.021101630000000 ]- # 14 (F) - [ -1.007091570000000, -0.158749950000000, -0.229137400000000 ] - [ -0.155268030000000, -0.774049260000000, -0.190281430000000 ] - [ -0.219212250000000, -0.214908350000000, -0.942601780000000 ]- # 15 (F) - [ -0.814791420000000, -0.220779950000000, 0.004920300000000 ] - [ -0.296343750000000, -1.101922480000000, 0.190812390000000 ] - [ 0.053159310000000, 0.237160780000000, -0.810627460000000 ]- # 16 (F) - [ -1.007091570000000, -0.158749950000000, -0.229137400000000 ] - [ -0.155268030000000, -0.774049260000000, -0.190281430000000 ] - [ -0.219212250000000, -0.214908350000000, -0.942601780000000 ]- # 17 (F) - [ -0.870148180000000, 0.186497280000000, 0.269800470000000 ] - [ 0.164384670000000, -0.863019490000000, -0.250251240000000 ] - [ 0.171828330000000, -0.202695260000000, -1.021101630000000 ]- # 18 (F) - [ -1.077570010000000, -0.377212180000000, -0.059711280000000 ] - [ -0.342955040000000, -1.009538710000000, 0.044078600000000 ] - [ -0.085396560000000, 0.047365530000000, -0.770128840000000 ]- # 19 (F) - [ -0.870148180000000, -0.186497280000000, 0.269800470000000 ] - [ -0.164384670000000, -0.863019490000000, 0.250251240000000 ] - [ 0.171828330000000, 0.202695260000000, -1.021101630000000 ]- # 20 (F) - [ -0.814791420000000, 0.220779950000000, 0.004920300000000 ] - [ 0.296343750000000, -1.101922480000000, -0.190812390000000 ] - [ 0.053159310000000, -0.237160780000000, -0.810627460000000 ]- # 21 (F) - [ -1.007091570000000, 0.158749950000000, -0.229137400000000 ] - [ 0.155268030000000, -0.774049260000000, 0.190281430000000 ] - [ -0.219212250000000, 0.214908350000000, -0.942601780000000 ]- # 22 (F) - [ -0.780003490000000, -0.129753750000000, 0.094249290000000 ] - [ -0.159574000000000, -0.851729720000000, 0.250938390000000 ] - [ 0.164090870000000, 0.241931800000000, -1.230830700000000 ]- # 23 (F) - [ -1.077570010000000, 0.377212180000000, -0.059711280000000 ] - [ 0.342955040000000, -1.009538710000000, -0.044078600000000 ] - [ -0.085396560000000, -0.047365530000000, -0.770128840000000 ]- # 24 (F) - [ -0.780003490000000, -0.129753750000000, 0.094249290000000 ] - [ -0.159574000000000, -0.851729720000000, 0.250938390000000 ] - [ 0.164090870000000, 0.241931800000000, -1.230830700000000 ]- # 25 (F) - [ -0.870148180000000, 0.186497280000000, 0.269800470000000 ] - [ 0.164384670000000, -0.863019490000000, -0.250251240000000 ] - [ 0.171828330000000, -0.202695260000000, -1.021101630000000 ]- # 26 (F) - [ -1.077570010000000, -0.377212180000000, -0.059711280000000 ] - [ -0.342955040000000, -1.009538710000000, 0.044078600000000 ] - [ -0.085396560000000, 0.047365530000000, -0.770128840000000 ]- # 27 (F) - [ -1.007091570000000, 0.158749950000000, -0.229137400000000 ] - [ 0.155268030000000, -0.774049260000000, 0.190281430000000 ] - [ -0.219212250000000, 0.214908350000000, -0.942601780000000 ]- # 28 (F) - [ -0.780003490000000, 0.129753750000000, 0.094249290000000 ] - [ 0.159574000000000, -0.851729720000000, -0.250938390000000 ] - [ 0.164090870000000, -0.241931800000000, -1.230830700000000 ]- # 29 (F) - 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