# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2beddcd-7e72-490e-8878-92a300bb1dec/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 Zn3TeAs2Pb3O14 / P321 (150) / materials id 558298](https://mdr.nims.go.jp/datasets/31660d14-ff7d-4738-a2b6-4f2dfa42f749) ## 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: - [ 8.529494619999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.264747310000000, 7.386759020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.236796920000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.241496740000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.758503260000000, 0.758503260000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.241496740000000, 0.500000000000000 ] mass: 65.380000 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: As # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.546660440000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.453339560000000 ] mass: 74.921600 - symbol: Pb # 7 coordinates: [ 0.597692260000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.402307740000000, 0.402307740000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.597692260000000, 0.000000000000000 ] mass: 207.200000 - symbol: O # 10 coordinates: [ 0.538440560000000, 0.724401390000000, 0.679333720000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.461559440000000, 0.185960830000000, 0.320666280000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.125974140000000, 0.213670470000000, 0.213801880000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.275598610000000, 0.814039170000000, 0.679333720000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.087696330000000, 0.874025860000000, 0.213801880000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.912303670000000, 0.786329530000000, 0.786198120000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.774425330000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.874025860000000, 0.087696330000000, 0.786198120000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.185960830000000, 0.461559440000000, 0.679333720000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.786329530000000, 0.912303670000000, 0.213801880000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.225574670000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.213670470000000, 0.125974140000000, 0.786198120000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.814039170000000, 0.275598610000000, 0.320666280000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.724401390000000, 0.538440560000000, 0.320666280000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.117240240430564, 0.067688684394093, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135377368788186, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190956421506603 ] # c*unit_cell: lattice: - [ 8.529494619999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.264747310000000, 7.386759020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.236796920000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.241496740000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.758503260000000, 0.758503260000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.241496740000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.546660440000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.453339560000000 ] mass: 74.921600 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.597692260000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.402307740000000, 0.402307740000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.597692260000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.538440560000000, 0.724401390000000, 0.679333720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.461559440000000, 0.185960830000000, 0.320666280000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.125974140000000, 0.213670470000000, 0.213801880000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.275598610000000, 0.814039170000000, 0.679333720000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.087696330000000, 0.874025860000000, 0.213801880000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.912303670000000, 0.786329530000000, 0.786198120000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.774425330000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.874025860000000, 0.087696330000000, 0.786198120000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.185960830000000, 0.461559440000000, 0.679333720000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.786329530000000, 0.912303670000000, 0.213801880000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.225574670000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.213670470000000, 0.125974140000000, 0.786198120000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.814039170000000, 0.275598610000000, 0.320666280000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.724401390000000, 0.538440560000000, 0.320666280000000 ] mass: 15.999400 reduced_to: 23supercell: lattice: - [ 8.529494619999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.264747310000000, 7.386759020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.473593839999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.241496740000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.241496740000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.758503260000000, 0.758503260000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.758503260000000, 0.758503260000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.241496740000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.241496740000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: As # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.273330220000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.773330220000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.226669780000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726669780000000 ] mass: 74.921600 reduced_to: 11 - symbol: Pb # 13 coordinates: [ 0.597692260000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.597692260000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.402307740000000, 0.402307740000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.402307740000000, 0.402307740000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.597692260000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.000000000000000, 0.597692260000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.538440560000000, 0.724401390000000, 0.339666860000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.538440560000000, 0.724401390000000, 0.839666860000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.461559440000000, 0.185960830000000, 0.160333140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.461559440000000, 0.185960830000000, 0.660333140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.125974140000000, 0.213670470000000, 0.106900940000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.125974140000000, 0.213670470000000, 0.606900940000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.275598610000000, 0.814039170000000, 0.339666860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.275598610000000, 0.814039170000000, 0.839666860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.087696330000000, 0.874025860000000, 0.106900940000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.087696330000000, 0.874025860000000, 0.606900940000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.912303670000000, 0.786329530000000, 0.393099060000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.912303670000000, 0.786329530000000, 0.893099060000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.387212665000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.887212665000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.874025860000000, 0.087696330000000, 0.393099060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.874025860000000, 0.087696330000000, 0.893099060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.185960830000000, 0.461559440000000, 0.339666860000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.185960830000000, 0.461559440000000, 0.839666860000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.786329530000000, 0.912303670000000, 0.106900940000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.786329530000000, 0.912303670000000, 0.606900940000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112787335000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.612787335000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.213670470000000, 0.125974140000000, 0.393099060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.213670470000000, 0.125974140000000, 0.893099060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.814039170000000, 0.275598610000000, 0.160333140000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.814039170000000, 0.275598610000000, 0.660333140000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.724401390000000, 0.538440560000000, 0.160333140000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.724401390000000, 0.538440560000000, 0.660333140000000 ] mass: 15.999400 reduced_to: 45born_effective_charge:- # 1 (Zn) - [ 2.213752660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.226085340000000, -0.175625270000000 ] - [ 0.000000000000000, 0.029236000000000, 2.523012540000000 ]- # 2 (Zn) - [ 2.223002170000000, -0.005340207086664, -0.152095945317852 ] - [ -0.005340207090080, 2.216835830000000, 0.087812635000000 ] - [ 0.025319118713140, -0.014618000000000, 2.523012540000000 ]- # 3 (Zn) - [ 2.223002170000000, 0.005340207086664, 0.152095945317852 ] - [ 0.005340207090080, 2.216835830000000, 0.087812635000000 ] - [ -0.025319118713140, -0.014618000000000, 2.523012540000000 ]- # 4 (Te) - [ 4.933084670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.933084670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.030587580000000 ]- # 5 (As) - [ 3.072390700000000, 0.040212520000000, 0.000000000000000 ] - [ -0.040212510000000, 3.072390700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.970027880000000 ]- # 6 (As) - [ 3.072390695658734, -0.040212512480707, 0.000000000000000 ] - [ 0.040212517519293, 3.072390704341266, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.970027880000000 ]- # 7 (Pb) - [ 3.626128500000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.328552940000000, 0.315764300000000 ] - [ 0.000000000000000, 0.157624340000000, 2.617932700000000 ]- # 8 (Pb) - [ 3.402946829999999, 0.128853997211476, 0.273459905320743 ] - [ 0.128853997293905, 3.551734610000000, -0.157882150000000 ] - [ 0.136506682738418, -0.078812170000000, 2.617932700000000 ]- # 9 (Pb) - [ 3.402946829999999, -0.128853997211476, -0.273459905320743 ] - [ -0.128853997293905, 3.551734610000000, -0.157882150000000 ] - [ -0.136506682738418, -0.078812170000000, 2.617932700000000 ]- # 10 (O) - [ -2.376134610000000, -0.312622380000000, -0.175373860000000 ] - [ -0.160754890000000, -1.819640300000000, -0.138488510000000 ] - [ -0.104928800000000, -0.166776340000000, -1.781223380000000 ]- # 11 (O) - [ -2.163742248218096, -0.283379677106543, -0.207621497753894 ] - [ -0.435247167487812, -2.032032661781904, -0.082633962968315 ] - [ -0.196896947236388, -0.007482836359551, -1.781223380000000 ]- # 12 (O) - [ -1.849215690000000, -0.520016050000000, 0.430089620000000 ] - [ -0.322159960000000, -2.277339050000000, -0.283214610000000 ] - [ 0.492094860000000, -0.128772590000000, -1.924784960000000 ]- # 13 (O) - [ -2.163742248218096, 0.283379677106543, 0.207621497753894 ] - [ 0.435247167487812, -2.032032661781904, -0.082633962968315 ] - [ 0.196896947236388, -0.007482836359551, -1.781223380000000 ]- # 14 (O) - [ -1.805635300413688, 0.296998810142913, -0.460315856904451 ] - [ 0.494854900665566, -2.320919439586312, -0.230861231943132 ] - [ -0.357567764286788, -0.361780354695435, -1.924784960000000 ]- # 15 (O) - [ -1.849215690000000, 0.520016050000000, -0.430089620000000 ] - [ 0.322159960000000, -2.277339050000000, -0.283214610000000 ] - [ -0.492094860000000, -0.128772590000000, -1.924784960000000 ]- # 16 (O) - [ -1.601328130000000, 0.131576230000000, 0.000000000000000 ] - [ -0.131576230000000, -1.601328130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.578714490000000 ]- # 17 (O) - [ -2.534981119586312, 0.073766895452047, -0.030226236904451 ] - [ -0.124089194833424, -1.591573620413688, 0.514075841943132 ] - [ 0.134527095713212, 0.490552944695435, -1.924784960000000 ]- # 18 (O) - [ -1.753785506781903, -0.198558532260798, -0.032247637753894 ] - [ -0.046691042187830, -2.441989403218096, 0.221122472968315 ] - [ -0.091968147236388, 0.174259176359551, -1.781223380000000 ]- # 19 (O) - [ -2.534981119586312, -0.073766895452047, 0.030226236904451 ] - [ 0.124089194833424, -1.591573620413688, 0.514075841943132 ] - [ -0.134527095713212, 0.490552944695435, -1.924784960000000 ]- # 20 (O) - [ -1.601328130036447, -0.131576229936872, 0.000000000000000 ] - [ 0.131576230063128, -1.601328129963553, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.578714490000000 ]- # 21 (O) - [ -1.805635300413688, -0.296998810142913, 0.460315856904451 ] - [ -0.494854900665566, -2.320919439586312, -0.230861231943132 ] - [ 0.357567764286788, -0.361780354695435, -1.924784960000000 ]- # 22 (O) - [ -2.376134610000000, 0.312622380000000, 0.175373860000000 ] - [ 0.160754890000000, -1.819640300000000, -0.138488510000000 ] - [ 0.104928800000000, -0.166776340000000, -1.781223380000000 ]- # 23 (O) - [ -1.753785506781903, 0.198558532260798, 0.032247637753894 ] - [ 0.046691042187830, -2.441989403218096, 0.221122472968315 ] - [ 0.091968147236388, 0.174259176359551, -1.781223380000000 ]dielectric_constant: - [ 4.285992240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.285992240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.200317470000000 ]displacements:- atom: 1 displacement: [ -0.0050000000011995, 0.0086602540371519, 0.0000000000000000 ] forces: - [ 0.0365633100000000, -0.0898554600000000, -0.0249348800000000 ] - [ 0.0009855600000000, -0.0005720900000000, 0.0004159700000000 ] - [ -0.0012581200000000, -0.0008245700000000, 0.0009475700000000 ] - [ 0.0000621600000000, -0.0004845600000000, 0.0001627200000000 ] - [ -0.0048549900000000, 0.0042384800000000, 0.0016158800000000 ] - [ -0.0014406900000000, 0.0007452000000000, 0.0004182000000000 ] - [ 0.0004744900000000, -0.0119691100000000, -0.0051644200000000 ] - [ -0.0116564200000000, -0.0132364200000000, 0.0096048200000000 ] - [ -0.0207583100000000, 0.0228509900000000, 0.0053085000000000 ] - [ -0.0001320600000000, 0.0006667600000000, -0.0006172700000000 ] - [ 0.0070165800000000, 0.0077041100000000, 0.0023650000000000 ] - [ 0.0009910500000000, 0.0005073100000000, 0.0000883000000000 ] - [ -0.0014625000000000, -0.0029585300000000, 0.0008710700000000 ] - [ -0.0053021200000000, -0.0040108200000000, -0.0028713800000000 ] - [ 0.0001739300000000, 0.0061111600000000, -0.0035578200000000 ] - [ 0.0001307000000000, 0.0088193000000000, 0.0030024200000000 ] - [ 0.0020289600000000, 0.0024783100000000, 0.0025530100000000 ] - [ 0.0054650400000000, 0.0040295000000000, -0.0059507600000000 ] - [ 0.0075622200000000, -0.0022502100000000, 0.0009165400000000 ] - [ 0.0001743400000000, -0.0005087000000000, 0.0006074200000000 ] - [ 0.0078928000000000, 0.0115925600000000, -0.0095068100000000 ] - 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