# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/298e7df2-b0e3-4515-b4dc-264dcef57e35/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 K2GeTe4 / P2_1/c (14) / materials id 28126](https://mdr.nims.go.jp/datasets/62639bf5-cd35-415d-b27a-66783dfcca2a) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.557434430000001, -0.000000350000000, 0.099249320000000 ] # a - [ -0.000000280000000, 8.264586610000000, 0.000000300000000 ] # b - 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symbol: Te # 102 coordinates: [ 0.654789240000000, 0.991703275000000, 0.113677055000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.654789240000000, 0.491703275000000, 0.613677055000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.654789240000000, 0.991703275000000, 0.613677055000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.654789240000000, 0.258296740000000, 0.363677065000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.654789240000000, 0.758296740000000, 0.363677065000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.654789240000000, 0.258296740000000, 0.863677065000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.654789240000000, 0.758296740000000, 0.863677065000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.345210760000000, 0.008296725000000, 0.386322945000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.345210760000000, 0.508296725000000, 0.386322945000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.345210760000000, 0.008296725000000, 0.886322945000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.345210760000000, 0.508296725000000, 0.886322945000000 ] mass: 127.600000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.235608130000000, -0.192428150000000, -0.083938930000000 ] - [ -0.218575720000000, 1.483967660000000, 0.147859780000000 ] - [ -0.206281470000000, -0.216434430000000, 1.317980680000000 ]- # 2 (K) - [ 1.235608129261847, 0.192428158324509, -0.083938924350893 ] - [ 0.218575718147223, 1.483967635068824, -0.147859773637144 ] - [ -0.206281499383596, 0.216434430431660, 1.317980705669328 ]- # 3 (K) - [ 1.235608130000000, -0.192428150000000, -0.083938930000000 ] - [ -0.218575720000000, 1.483967660000000, 0.147859780000000 ] - [ -0.206281470000000, -0.216434430000000, 1.317980680000000 ]- # 4 (K) - [ 1.235608129261847, 0.192428158324509, -0.083938924350893 ] - [ 0.218575718147223, 1.483967635068824, -0.147859773637144 ] - [ -0.206281499383596, 0.216434430431660, 1.317980705669328 ]- # 5 (K) - [ 1.431091910000000, -0.101697410000000, 0.039140950000000 ] - [ -0.288900180000000, 1.154247510000000, 0.177065670000000 ] - [ 0.295208550000000, 0.268800390000000, 1.340905710000000 ]- # 6 (K) - [ 1.431091919367256, 0.101697397055914, 0.039140947418559 ] - [ 0.288900177326876, 1.154247508224301, -0.177065680899031 ] - [ 0.295208548759990, -0.268800394044189, 1.340905702408443 ]- # 7 (K) - [ 1.431091910000000, -0.101697410000000, 0.039140950000000 ] - [ -0.288900180000000, 1.154247510000000, 0.177065670000000 ] - [ 0.295208550000000, 0.268800390000000, 1.340905710000000 ]- # 8 (K) - [ 1.431091919367256, 0.101697397055914, 0.039140947418559 ] - [ 0.288900177326876, 1.154247508224301, -0.177065680899031 ] - [ 0.295208548759990, -0.268800394044189, 1.340905702408443 ]- # 9 (Ge) - [ 2.122757150000000, 0.541092990000000, -0.318248550000000 ] - [ 0.173423800000000, 2.340243470000000, 0.023434410000000 ] - [ -0.613951520000000, 1.236183130000000, 1.971207580000000 ]- # 10 (Ge) - [ 2.122757176904302, -0.541092999190604, -0.318248590601559 ] - [ -0.173423770164444, 2.340243531263247, -0.023434404772590 ] - [ -0.613951424559661, -1.236183120298969, 1.971207491832450 ]- # 11 (Ge) - [ 2.122757150000000, 0.541092990000000, -0.318248550000000 ] - [ 0.173423800000000, 2.340243470000000, 0.023434410000000 ] - [ -0.613951520000000, 1.236183130000000, 1.971207580000000 ]- # 12 (Ge) - [ 2.122757176904302, -0.541092999190604, -0.318248590601559 ] - [ -0.173423770164444, 2.340243531263247, -0.023434404772590 ] - [ -0.613951424559661, -1.236183120298969, 1.971207491832450 ]- # 13 (Te) - [ -1.443191380000000, 0.142721310000000, -0.090701850000000 ] - [ 0.336823460000000, -1.083234250000000, -0.250124480000000 ] - [ -0.021469570000000, -0.819948540000000, -1.332986880000000 ]- # 14 (Te) - [ -1.443191389284453, -0.142721295850610, -0.090701846285387 ] - [ -0.336823482831660, -1.083234283400303, 0.250124491985901 ] - [ -0.021469602878221, 0.819948524390651, -1.332986837315244 ]- # 15 (Te) - [ -1.443191380000000, 0.142721310000000, -0.090701850000000 ] - [ 0.336823460000000, -1.083234250000000, -0.250124480000000 ] - [ -0.021469570000000, -0.819948540000000, -1.332986880000000 ]- # 16 (Te) - [ -1.443191389284453, -0.142721295850610, -0.090701846285387 ] - [ -0.336823482831660, -1.083234283400303, 0.250124491985901 ] - [ -0.021469602878221, 0.819948524390651, -1.332986837315244 ]- # 17 (Te) - [ -1.563563640000000, 0.395677970000000, 0.191340260000000 ] - [ 0.340293130000000, -1.675137530000000, -0.050847800000000 ] - [ 0.102169550000000, 0.071422590000000, -1.335672950000000 ]- # 18 (Te) - [ -1.563563632339625, -0.395677963394676, 0.191340234135724 ] - [ -0.340293129857266, -1.675137529051239, 0.050847788320262 ] - [ 0.102169577753817, -0.071422572891199, -1.335672958609136 ]- # 19 (Te) - [ -1.563563640000000, 0.395677970000000, 0.191340260000000 ] - [ 0.340293130000000, -1.675137530000000, -0.050847800000000 ] - [ 0.102169550000000, 0.071422590000000, -1.335672950000000 ]- # 20 (Te) - [ -1.563563632339625, -0.395677963394676, 0.191340234135724 ] - [ -0.340293129857266, -1.675137529051239, 0.050847788320262 ] - [ 0.102169577753817, -0.071422572891199, -1.335672958609136 ]- # 21 (Te) - [ -1.287160980000000, -0.242557930000000, -0.158061990000000 ] - [ -0.009253390000000, -1.945863990000000, 0.903963450000000 ] - [ -0.458389750000000, 0.557343650000000, -2.469477050000000 ]- # 22 (Te) - [ -1.287160995914731, 0.242557882287369, -0.158062023262076 ] - [ 0.009253467911643, -1.945863994492850, -0.903963422696383 ] - [ -0.458389712858057, -0.557343659462120, -2.469477029592419 ]- # 23 (Te) - [ -1.287160980000000, -0.242557930000000, -0.158061990000000 ] - [ -0.009253390000000, -1.945863990000000, 0.903963450000000 ] - [ -0.458389750000000, 0.557343650000000, -2.469477050000000 ]- # 24 (Te) - [ -1.287160995914731, 0.242557882287369, -0.158062023262076 ] - [ 0.009253467911643, -1.945863994492850, -0.903963422696383 ] - [ -0.458389712858057, -0.557343659462120, -2.469477029592419 ]- # 25 (Te) - [ -0.495541180000000, -0.356763770000000, 0.420470090000000 ] - [ -0.441701430000000, -0.274222890000000, -0.923486890000000 ] - [ 0.902714180000000, -1.643288420000000, 0.508042930000000 ]- # 26 (Te) - [ -0.495541179316731, 0.356763810768092, 0.420470167870882 ] - [ 0.441701349467637, -0.274222947799449, 0.923486861698977 ] - [ 0.902714038909628, 1.643288421874175, 0.508042987116179 ]- # 27 (Te) - [ -0.495541180000000, -0.356763770000000, 0.420470090000000 ] - [ -0.441701430000000, -0.274222890000000, -0.923486890000000 ] - [ 0.902714180000000, -1.643288420000000, 0.508042930000000 ]- # 28 (Te) - [ -0.495541179316731, 0.356763810768092, 0.420470167870882 ] - [ 0.441701349467637, -0.274222947799449, 0.923486861698977 ] - [ 0.902714038909628, 1.643288421874175, 0.508042987116179 ]dielectric_constant: - [ 8.014056880000000, -0.000000040000000, 0.201486400000000 ] - 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