# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6c931d6-4ea5-448c-85fe-28866bd4a767/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 Ba2SrI6 / P321 (150) / materials id 752671](https://mdr.nims.go.jp/datasets/d260ad4d-d296-44e9-9163-8a645da77251) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.142888620000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.571444300000000, 11.382075420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.116921809999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.412601670000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.732850850000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.412601670000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.267149150000000, 0.267149150000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.732850850000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.587398330000000, 0.587398330000000, 0.000000000000000 ] mass: 137.327000 - symbol: Sr # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.598699090000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.401300910000000 ] mass: 87.620000 - symbol: I # 10 coordinates: [ 0.034114200000000, 0.208244120000000, 0.251426140000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.276615920000000, 0.449841490000000, 0.843064540000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.128703490000000, 0.586396230000000, 0.330748630000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.413603770000000, 0.542307260000000, 0.330748630000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.173225580000000, 0.723384080000000, 0.843064540000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.174129920000000, 0.965885800000000, 0.251426140000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.550158510000000, 0.826774420000000, 0.843064540000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.208244120000000, 0.034114200000000, 0.748573860000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.457692740000000, 0.871296510000000, 0.330748630000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.791755880000000, 0.825870080000000, 0.251426140000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.449841490000000, 0.276615920000000, 0.156935460000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.586396230000000, 0.128703490000000, 0.669251370000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.542307260000000, 0.413603770000000, 0.669251370000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.723384080000000, 0.173225580000000, 0.156935460000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.965885800000000, 0.174129920000000, 0.748573860000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.826774420000000, 0.550158510000000, 0.156935460000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.871296510000000, 0.457692740000000, 0.669251370000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.825870080000000, 0.791755880000000, 0.748573860000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.076086774293915, 0.043928719569065, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.087857439271827, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.123199412709385 ] # c*unit_cell: lattice: - [ 13.142888620000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.571444300000000, 11.382075420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.116921809999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.412601670000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.732850850000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.412601670000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.267149150000000, 0.267149150000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.732850850000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.587398330000000, 0.587398330000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.598699090000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.401300910000000 ] mass: 87.620000 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.034114200000000, 0.208244120000000, 0.251426140000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.276615920000000, 0.449841490000000, 0.843064540000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.128703490000000, 0.586396230000000, 0.330748630000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.413603770000000, 0.542307260000000, 0.330748630000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.173225580000000, 0.723384080000000, 0.843064540000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.174129920000000, 0.965885800000000, 0.251426140000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.550158510000000, 0.826774420000000, 0.843064540000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.208244120000000, 0.034114200000000, 0.748573860000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.457692740000000, 0.871296510000000, 0.330748630000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.791755880000000, 0.825870080000000, 0.251426140000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.449841490000000, 0.276615920000000, 0.156935460000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.586396230000000, 0.128703490000000, 0.669251370000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.542307260000000, 0.413603770000000, 0.669251370000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.723384080000000, 0.173225580000000, 0.156935460000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.965885800000000, 0.174129920000000, 0.748573860000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.826774420000000, 0.550158510000000, 0.156935460000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.871296510000000, 0.457692740000000, 0.669251370000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.825870080000000, 0.791755880000000, 0.748573860000000 ] mass: 126.904470 reduced_to: 27supercell: lattice: - [ 13.142888620000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.571444300000000, 11.382075420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.233843619999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.412601670000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.412601670000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.732850850000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.732850850000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.412601670000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.412601670000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.267149150000000, 0.267149150000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.267149150000000, 0.267149150000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.732850850000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.732850850000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.587398330000000, 0.587398330000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.587398330000000, 0.587398330000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299349545000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.799349545000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200650455000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.700650455000000 ] mass: 87.620000 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.034114200000000, 0.208244120000000, 0.125713070000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.034114200000000, 0.208244120000000, 0.625713070000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 21 coordinates: [ 0.276615920000000, 0.449841490000000, 0.421532270000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.276615920000000, 0.449841490000000, 0.921532270000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.128703490000000, 0.586396230000000, 0.165374315000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.128703490000000, 0.586396230000000, 0.665374315000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 25 coordinates: [ 0.413603770000000, 0.542307260000000, 0.165374315000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.413603770000000, 0.542307260000000, 0.665374315000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.173225580000000, 0.723384080000000, 0.421532270000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.173225580000000, 0.723384080000000, 0.921532270000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 29 coordinates: [ 0.174129920000000, 0.965885800000000, 0.125713070000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.174129920000000, 0.965885800000000, 0.625713070000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.550158510000000, 0.826774420000000, 0.421532270000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.550158510000000, 0.826774420000000, 0.921532270000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.208244120000000, 0.034114200000000, 0.374286930000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.208244120000000, 0.034114200000000, 0.874286930000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.457692740000000, 0.871296510000000, 0.165374315000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.457692740000000, 0.871296510000000, 0.665374315000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 37 coordinates: [ 0.791755880000000, 0.825870080000000, 0.125713070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.791755880000000, 0.825870080000000, 0.625713070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.449841490000000, 0.276615920000000, 0.078467730000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.449841490000000, 0.276615920000000, 0.578467730000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 41 coordinates: [ 0.586396230000000, 0.128703490000000, 0.334625685000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.586396230000000, 0.128703490000000, 0.834625685000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.542307260000000, 0.413603770000000, 0.334625685000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.542307260000000, 0.413603770000000, 0.834625685000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.723384080000000, 0.173225580000000, 0.078467730000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.723384080000000, 0.173225580000000, 0.578467730000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.965885800000000, 0.174129920000000, 0.374286930000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.965885800000000, 0.174129920000000, 0.874286930000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.826774420000000, 0.550158510000000, 0.078467730000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.826774420000000, 0.550158510000000, 0.578467730000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.871296510000000, 0.457692740000000, 0.334625685000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.871296510000000, 0.457692740000000, 0.834625685000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 53 coordinates: [ 0.825870080000000, 0.791755880000000, 0.374286930000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.825870080000000, 0.791755880000000, 0.874286930000000 ] mass: 126.904470 reduced_to: 53born_effective_charge:- # 1 (Ba) - [ 2.658960260000000, -0.141329650000000, 0.005153520000000 ] - [ -0.141329650000000, 2.822153690000000, 0.002975390000000 ] - [ -0.074902640000000, -0.043245060000000, 2.825227610000000 ]- # 2 (Ba) - [ 2.550229200000000, -0.213716270000000, 0.023343000000000 ] - [ -0.213716270000000, 2.797007500000000, 0.013477090000000 ] - [ -0.114721080000000, -0.066234250000000, 2.703059670000000 ]- # 3 (Ba) - [ 2.903750399707963, -0.000000002890325, 0.000000003329175 ] - [ -0.000000003220393, 2.577363550292037, -0.005950774242755 ] - [ -0.000000000504450, 0.086490118994653, 2.825227610000000 ]- # 4 (Ba) - [ 2.550229205977945, 0.213716273300052, -0.023343002322718 ] - [ 0.213716273602685, 2.797007494022054, 0.013477086017951 ] - [ 0.114721083033628, -0.066234244544020, 2.703059670000000 ]- # 5 (Ba) - [ 2.920396644022053, -0.000000003201807, 0.000000002322718 ] - [ -0.000000003700930, 2.426840055977946, -0.026954176017951 ] - [ -0.000000003033628, 0.132468494544020, 2.703059670000000 ]- # 6 (Ba) - [ 2.658960265292036, 0.141329652955294, -0.005153523329175 ] - [ 0.141329653155424, 2.822153684707964, 0.002975384242755 ] - [ 0.074902640504450, -0.043245058994653, 2.825227610000000 ]- # 7 (Sr) - [ 2.187833280000000, 0.031421120000000, 0.000000000000000 ] - [ -0.031421120000000, 2.187833280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.658296220000000 ]- # 8 (Sr) - [ 2.165331010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.165331010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.558122380000000 ]- # 9 (Sr) - [ 2.187833279976564, -0.031421119959407, 0.000000000000000 ] - [ 0.031421120040592, 2.187833280023436, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.658296220000000 ]- # 10 (I) - [ -1.305275590000000, 0.080513120000000, -0.267857130000000 ] - [ 0.049607320000000, -1.246107960000000, -0.077854820000000 ] - [ -0.244798770000000, -0.036777280000000, -1.395592400000000 ]- # 11 (I) - [ -1.437509730000000, -0.046238340000000, 0.123591670000000 ] - [ -0.026579130000000, -1.206298470000000, 0.029865160000000 ] - [ 0.069972420000000, 0.050693480000000, -1.184828670000000 ]- # 12 (I) - [ -1.317497950000000, 0.074937490000000, -0.264807170000000 ] - [ 0.005030410000000, -1.081818150000000, -0.586406620000000 ] - [ -0.136467240000000, -0.625634770000000, -1.496175040000000 ]- # 13 (I) - [ -1.106110983499573, 0.117013912158275, 0.640246614889068 ] - [ 0.047106831816628, -1.293205116500427, 0.063873573148372 ] - [ 0.610049224398811, 0.194633288893516, -1.496175040000000 ]- # 14 (I) - [ -1.232570395580284, -0.091742649691642, -0.035931847667032 ] - [ -0.072083440083969, -1.411237804419715, -0.121966105976758 ] - [ 0.008915631448540, -0.085944633224251, -1.184828670000000 ]- # 15 (I) - [ -1.317243670780177, -0.042697545317719, 0.066504312893000 ] - [ -0.073603345383926, -1.234139879219823, 0.270898489306149 ] - [ 0.090549326412891, 0.230390593532150, -1.395592400000000 ]- # 16 (I) - [ -1.295632174445623, 0.108492174968119, -0.087659822332968 ] - [ 0.128151384828372, -1.348176025554377, 0.092100945976758 ] - [ -0.078888051448540, 0.035251153224251, -1.184828670000000 ]- # 17 (I) - [ -1.317243670705151, 0.042697545317719, -0.066504312893000 ] - [ 0.073603345529952, -1.234139879294849, 0.270898489423007 ] - [ -0.090549326008060, 0.230390593532150, -1.395592400000000 ]- # 18 (I) - [ -1.175365216408299, -0.087090781842339, -0.375439444889068 ] - [ -0.156997862206808, -1.223950883591701, 0.522533046851628 ] - [ -0.473581984398811, 0.431001481106484, -1.496175040000000 ]- # 19 (I) - [ -1.204556064179093, 0.008543125448379, 0.201352817107000 ] - [ -0.022362674779557, -1.346827485820907, -0.193043669306149 ] - [ 0.154249443587109, -0.193613313532150, -1.395592400000000 ]- # 20 (I) - [ -1.232570395419079, 0.091742649691642, 0.035931847667032 ] - [ 0.072083439770024, -1.411237804580921, -0.121966106039895 ] - [ -0.008915631599558, -0.085944633224251, -1.184828670000000 ]- # 21 (I) - [ -1.175365216255267, 0.087090781842339, 0.375439444889068 ] - [ 0.156997862121436, -1.223950883744732, 0.522533046191925 ] - [ 0.473581985156145, 0.431001481106484, -1.496175040000000 ]- # 22 (I) - [ -1.317497950131676, -0.074937490000000, 0.264807170000000 ] - [ -0.005030409585876, -1.081818149868324, -0.586406620465306 ] - [ 0.136467238900667, -0.625634770000000, -1.496175040000000 ]- # 23 (I) - [ -1.295632174636260, -0.108492174968119, 0.087659822332968 ] - 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