# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71689065-453a-4262-9d89-42bc2910ead8/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 SnGeS3 / P2_1/c (14) / materials id 5045](https://mdr.nims.go.jp/datasets/e5ba9920-4076-4729-b975-e868c0ea0367) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.190365120000000, 0.000000000000000, -0.061956870000000 ] # a - [ 0.000000000000000, 10.001788810000001, 0.000000000000000 ] # b - [ -1.725025460000000, 0.000000000000000, 6.605552810000000 ] # c points: - symbol: S # 1 coordinates: [ 0.948177930000000, 0.821726330000000, 0.076842390000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.516664630000000, 0.211694840000000, 0.816778280000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.483335370000000, 0.711694840000000, 0.683221720000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.483335370000000, 0.788305160000000, 0.183221720000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.223754690000000, 0.500240590000000, 0.909858410000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.776245310000000, 0.000240590000000, 0.590141590000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.776245310000000, 0.499759410000000, 0.090141590000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.223754690000000, 0.999759410000000, 0.409858410000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.051822070000000, 0.178273670000000, 0.923157610000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.948177930000000, 0.678273670000000, 0.576842390000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.051822070000000, 0.321726330000000, 0.423157610000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.516664630000000, 0.288305160000000, 0.316778280000000 ] mass: 32.065000 - symbol: Ge # 13 coordinates: [ 0.321588570000000, 0.294081080000000, 0.998230830000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.321588570000000, 0.205918920000000, 0.498230830000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.678411430000000, 0.705918920000000, 0.001769170000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.678411430000000, 0.794081080000000, 0.501769170000000 ] mass: 72.640000 - symbol: Sn # 17 coordinates: [ 0.127924540000000, 0.585884810000000, 0.269421400000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.872075460000000, 0.085884810000000, 0.230578600000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.872075460000000, 0.414115190000000, 0.730578600000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.127924540000000, 0.914115190000000, 0.769421400000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.139388651005432, 0.000000000000000, 0.036401036935987 ] # a* - [ 0.000000000000000, 0.099982115099269, 0.000000000000000 ] # b* - [ 0.001307397696790, 0.000000000000000, 0.151729207704769 ] # c*unit_cell: lattice: - [ 7.190365120000000, 0.000000000000000, -0.061956870000000 ] # a - [ 0.000000000000000, 10.001788810000001, 0.000000000000000 ] # b - [ -1.725025460000000, 0.000000000000000, 6.605552810000000 ] # c points: - symbol: S # 1 coordinates: [ 0.948177930000000, 0.821726330000000, 0.076842390000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.516664630000000, 0.211694840000000, 0.816778280000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.483335370000000, 0.711694840000000, 0.683221720000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.483335370000000, 0.788305160000000, 0.183221720000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.223754690000000, 0.500240590000000, 0.909858410000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.776245310000000, 0.000240590000000, 0.590141590000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.776245310000000, 0.499759410000000, 0.090141590000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.223754690000000, 0.999759410000000, 0.409858410000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.051822070000000, 0.178273670000000, 0.923157610000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.948177930000000, 0.678273670000000, 0.576842390000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.051822070000000, 0.321726330000000, 0.423157610000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.516664630000000, 0.288305160000000, 0.316778280000000 ] mass: 32.065000 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.321588570000000, 0.294081080000000, 0.998230830000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.321588570000000, 0.205918920000000, 0.498230830000000 ] mass: 72.640000 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.678411430000000, 0.705918920000000, 0.001769170000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.678411430000000, 0.794081080000000, 0.501769170000000 ] mass: 72.640000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.127924540000000, 0.585884810000000, 0.269421400000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.872075460000000, 0.085884810000000, 0.230578600000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.872075460000000, 0.414115190000000, 0.730578600000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.127924540000000, 0.914115190000000, 0.769421400000000 ] mass: 118.710000 reduced_to: 20supercell: lattice: - [ 14.380730240000000, 0.000000000000000, -0.123913740000000 ] # a - [ 0.000000000000000, 10.001788810000001, 0.000000000000000 ] # b - [ -3.450050920000000, 0.000000000000000, 13.211105620000000 ] # c points: - symbol: S # 1 coordinates: [ 0.474088965000000, 0.821726330000000, 0.038421195000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.974088965000000, 0.821726330000000, 0.038421195000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.474088965000000, 0.821726330000000, 0.538421195000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.974088965000000, 0.821726330000000, 0.538421195000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.258332315000000, 0.211694840000000, 0.408389140000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.758332315000000, 0.211694840000000, 0.408389140000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.258332315000000, 0.211694840000000, 0.908389140000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.758332315000000, 0.211694840000000, 0.908389140000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.241667685000000, 0.711694840000000, 0.341610860000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.741667685000000, 0.711694840000000, 0.341610860000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.241667685000000, 0.711694840000000, 0.841610860000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.741667685000000, 0.711694840000000, 0.841610860000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.241667685000000, 0.788305160000000, 0.091610860000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.741667685000000, 0.788305160000000, 0.091610860000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.241667685000000, 0.788305160000000, 0.591610860000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.741667685000000, 0.788305160000000, 0.591610860000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.111877345000000, 0.500240590000000, 0.454929205000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.611877345000000, 0.500240590000000, 0.454929205000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.111877345000000, 0.500240590000000, 0.954929205000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.611877345000000, 0.500240590000000, 0.954929205000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.388122655000000, 0.000240590000000, 0.295070795000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.888122655000000, 0.000240590000000, 0.295070795000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.388122655000000, 0.000240590000000, 0.795070795000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.888122655000000, 0.000240590000000, 0.795070795000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.388122655000000, 0.499759410000000, 0.045070795000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.888122655000000, 0.499759410000000, 0.045070795000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.388122655000000, 0.499759410000000, 0.545070795000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.888122655000000, 0.499759410000000, 0.545070795000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.111877345000000, 0.999759410000000, 0.204929205000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.611877345000000, 0.999759410000000, 0.204929205000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.111877345000000, 0.999759410000000, 0.704929205000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.611877345000000, 0.999759410000000, 0.704929205000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.025911035000000, 0.178273670000000, 0.461578805000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.525911035000000, 0.178273670000000, 0.461578805000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.025911035000000, 0.178273670000000, 0.961578805000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.525911035000000, 0.178273670000000, 0.961578805000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.474088965000000, 0.678273670000000, 0.288421195000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.974088965000000, 0.678273670000000, 0.288421195000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.474088965000000, 0.678273670000000, 0.788421195000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.974088965000000, 0.678273670000000, 0.788421195000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.025911035000000, 0.321726330000000, 0.211578805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.525911035000000, 0.321726330000000, 0.211578805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.025911035000000, 0.321726330000000, 0.711578805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.525911035000000, 0.321726330000000, 0.711578805000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.258332315000000, 0.288305160000000, 0.158389140000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.758332315000000, 0.288305160000000, 0.158389140000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.258332315000000, 0.288305160000000, 0.658389140000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.758332315000000, 0.288305160000000, 0.658389140000000 ] mass: 32.065000 reduced_to: 45 - symbol: Ge # 49 coordinates: [ 0.160794285000000, 0.294081080000000, 0.499115415000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.660794285000000, 0.294081080000000, 0.499115415000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.160794285000000, 0.294081080000000, 0.999115415000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 52 coordinates: [ 0.660794285000000, 0.294081080000000, 0.999115415000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 53 coordinates: [ 0.160794285000000, 0.205918920000000, 0.249115415000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 54 coordinates: [ 0.660794285000000, 0.205918920000000, 0.249115415000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 55 coordinates: [ 0.160794285000000, 0.205918920000000, 0.749115415000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 56 coordinates: [ 0.660794285000000, 0.205918920000000, 0.749115415000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 57 coordinates: [ 0.339205715000000, 0.705918920000000, 0.000884585000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 58 coordinates: [ 0.839205715000000, 0.705918920000000, 0.000884585000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 59 coordinates: [ 0.339205715000000, 0.705918920000000, 0.500884585000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 60 coordinates: [ 0.839205715000000, 0.705918920000000, 0.500884585000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 61 coordinates: [ 0.339205715000000, 0.794081080000000, 0.250884585000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 62 coordinates: [ 0.839205715000000, 0.794081080000000, 0.250884585000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 63 coordinates: [ 0.339205715000000, 0.794081080000000, 0.750884585000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 64 coordinates: [ 0.839205715000000, 0.794081080000000, 0.750884585000000 ] mass: 72.640000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.063962270000000, 0.585884810000000, 0.134710700000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.563962270000000, 0.585884810000000, 0.134710700000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.063962270000000, 0.585884810000000, 0.634710700000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.563962270000000, 0.585884810000000, 0.634710700000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.436037730000000, 0.085884810000000, 0.115289300000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.936037730000000, 0.085884810000000, 0.115289300000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.436037730000000, 0.085884810000000, 0.615289300000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.936037730000000, 0.085884810000000, 0.615289300000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 73 coordinates: [ 0.436037730000000, 0.414115190000000, 0.365289300000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.936037730000000, 0.414115190000000, 0.365289300000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.436037730000000, 0.414115190000000, 0.865289300000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.936037730000000, 0.414115190000000, 0.865289300000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.063962270000000, 0.914115190000000, 0.384710700000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.563962270000000, 0.914115190000000, 0.384710700000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 79 coordinates: [ 0.063962270000000, 0.914115190000000, 0.884710700000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 80 coordinates: [ 0.563962270000000, 0.914115190000000, 0.884710700000000 ] mass: 118.710000 reduced_to: 77born_effective_charge:- # 1 (S) - [ -2.083913990000000, -0.375843640000000, 0.067182240000000 ] - [ 0.030847610000000, -3.506624520000000, 0.551099080000000 ] - [ 0.328813230000000, 0.414858510000000, -1.722167020000000 ]- # 2 (S) - [ -1.841687730000000, -0.202422380000000, 0.216241460000000 ] - [ -0.329495450000000, -0.813512600000000, -0.375393520000000 ] - [ 0.326218630000000, -0.472863040000000, -2.584059210000000 ]- # 3 (S) - [ -1.841687730000001, 0.202422380000000, 0.216241460000000 ] - [ 0.329495450000000, -0.813512600000000, 0.375393520000000 ] - [ 0.326218630000000, 0.472863040000000, -2.584059210000000 ]- # 4 (S) - [ -1.841687730000001, -0.202422380000000, 0.216241460000000 ] - [ -0.329495450000000, -0.813512600000000, -0.375393520000000 ] - [ 0.326218630000000, -0.472863040000000, -2.584059210000000 ]- # 5 (S) - [ -2.067972280000000, 0.292179630000000, 0.033788110000000 ] - [ 0.109375970000000, -2.314110200000000, -0.585523520000000 ] - [ -0.152378510000000, -0.557343680000000, -2.118723790000000 ]- # 6 (S) - [ -2.067972280000000, -0.292179630000000, 0.033788110000000 ] - [ -0.109375970000000, -2.314110200000000, 0.585523520000000 ] - [ -0.152378510000000, 0.557343680000000, -2.118723790000000 ]- # 7 (S) - [ -2.067972280000000, 0.292179630000000, 0.033788110000000 ] - [ 0.109375970000000, -2.314110200000000, -0.585523520000000 ] - [ -0.152378510000000, -0.557343680000000, -2.118723790000000 ]- # 8 (S) - [ -2.067972280000000, -0.292179630000000, 0.033788110000000 ] - [ -0.109375970000000, -2.314110200000000, 0.585523520000000 ] - [ -0.152378510000000, 0.557343680000000, -2.118723790000000 ]- # 9 (S) - [ -2.083913990000000, -0.375843640000000, 0.067182240000000 ] - [ 0.030847610000000, -3.506624520000000, 0.551099080000000 ] - [ 0.328813230000000, 0.414858510000000, -1.722167020000001 ]- # 10 (S) - [ -2.083913990000000, 0.375843640000000, 0.067182240000000 ] - [ -0.030847610000000, -3.506624520000000, -0.551099080000000 ] - [ 0.328813230000000, -0.414858510000000, -1.722167020000001 ]- # 11 (S) - [ -2.083913990000000, 0.375843640000000, 0.067182240000000 ] - [ -0.030847610000000, -3.506624520000000, -0.551099080000000 ] - [ 0.328813230000000, -0.414858510000000, -1.722167020000001 ]- # 12 (S) - [ -1.841687730000001, 0.202422380000000, 0.216241460000000 ] - [ 0.329495450000000, -0.813512600000000, 0.375393520000000 ] - [ 0.326218630000000, 0.472863040000000, -2.584059210000000 ]- # 13 (Ge) - [ 2.970221580000000, -0.728144680000000, 0.280805110000000 ] - [ 0.058862630000000, 2.585752240000000, -0.192930250000000 ] - [ -0.123664670000000, 0.284195810000000, 2.958054770000000 ]- # 14 (Ge) - [ 2.970221580000000, 0.728144680000000, 0.280805110000000 ] - [ -0.058862630000000, 2.585752240000000, 0.192930250000000 ] - [ -0.123664670000000, -0.284195810000000, 2.958054770000000 ]- # 15 (Ge) - [ 2.970221580000000, -0.728144680000000, 0.280805110000000 ] - [ 0.058862630000000, 2.585752240000000, -0.192930250000000 ] - [ -0.123664670000000, 0.284195810000000, 2.958054770000000 ]- # 16 (Ge) - 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