# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81a059f2-8a4f-4fd9-844f-9a640456805e/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 Tb3CuSnS7 / P6_3 (173) / materials id 554781](https://mdr.nims.go.jp/datasets/0b4ec4ce-26cd-404c-876a-52971c59a4b6) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.698429270000000, -0.000000120000000, 0.000000000000000 ] # a - [ -4.849214520000000, 8.399086190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.026765420000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.358653740000000, 0.145280340000000, 0.268604350000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.145280340000000, 0.786626580000000, 0.768604350000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.786626580000000, 0.641346260000000, 0.268604350000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.641346260000000, 0.854719660000000, 0.768604350000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.213373420000000, 0.358653740000000, 0.768604350000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.854719660000000, 0.213373420000000, 0.268604350000000 ] mass: 158.925350 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679533980000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.179533980000000 ] mass: 63.546000 - symbol: Sn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.836096690000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.336096690000000 ] mass: 118.710000 - symbol: S # 11 coordinates: [ 0.564336020000000, 0.080035370000000, 0.017100200000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.515699350000000, 0.435663980000000, 0.017100200000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.919964630000000, 0.484300650000000, 0.017100200000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.484300650000000, 0.564336020000000, 0.517100200000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.151337520000000, 0.261589200000000, 0.208152610000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.435663980000000, 0.919964630000000, 0.517100200000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.261589200000000, 0.110251680000000, 0.708152610000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.443997900000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.110251680000000, 0.848662480000000, 0.208152610000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.080035370000000, 0.515699350000000, 0.517100200000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.943997900000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.889748320000000, 0.151337520000000, 0.708152610000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.848662480000000, 0.738410800000000, 0.708152610000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.738410800000000, 0.889748320000000, 0.208152610000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.103109480855515, 0.059530284652815, 0.000000000000000 ] # a* - [ 0.000000001473153, 0.119060572129173, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.165926484658167 ] # c*unit_cell: lattice: - [ 9.698429270000000, -0.000000120000000, 0.000000000000000 ] # a - [ -4.849214520000000, 8.399086190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.026765420000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.358653740000000, 0.145280340000000, 0.268604350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.145280340000000, 0.786626580000000, 0.768604350000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.786626580000000, 0.641346260000000, 0.268604350000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.641346260000000, 0.854719660000000, 0.768604350000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.213373420000000, 0.358653740000000, 0.768604350000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.854719660000000, 0.213373420000000, 0.268604350000000 ] mass: 158.925350 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679533980000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.179533980000000 ] mass: 63.546000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.836096690000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.336096690000000 ] mass: 118.710000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.564336020000000, 0.080035370000000, 0.017100200000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.515699350000000, 0.435663980000000, 0.017100200000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.919964630000000, 0.484300650000000, 0.017100200000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.484300650000000, 0.564336020000000, 0.517100200000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.151337520000000, 0.261589200000000, 0.208152610000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.435663980000000, 0.919964630000000, 0.517100200000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.261589200000000, 0.110251680000000, 0.708152610000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.443997900000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.110251680000000, 0.848662480000000, 0.208152610000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.080035370000000, 0.515699350000000, 0.517100200000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.943997900000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.889748320000000, 0.151337520000000, 0.708152610000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.848662480000000, 0.738410800000000, 0.708152610000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.738410800000000, 0.889748320000000, 0.208152610000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.698429270000000, -0.000000120000000, 0.000000000000000 ] # a - [ -4.849214520000000, 8.399086190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.053530840000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.358653740000000, 0.145280340000000, 0.134302175000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.358653740000000, 0.145280340000000, 0.634302175000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.145280340000000, 0.786626580000000, 0.384302175000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.145280340000000, 0.786626580000000, 0.884302175000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.786626580000000, 0.641346260000000, 0.134302175000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.786626580000000, 0.641346260000000, 0.634302175000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.641346260000000, 0.854719660000000, 0.384302175000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.641346260000000, 0.854719660000000, 0.884302175000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.213373420000000, 0.358653740000000, 0.384302175000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.213373420000000, 0.358653740000000, 0.884302175000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.854719660000000, 0.213373420000000, 0.134302175000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.854719660000000, 0.213373420000000, 0.634302175000000 ] mass: 158.925350 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.339766990000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.839766990000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089766990000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589766990000000 ] mass: 63.546000 reduced_to: 15 - symbol: Sn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.418048345000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.918048345000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.168048345000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.668048345000000 ] mass: 118.710000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.564336020000000, 0.080035370000000, 0.008550100000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.564336020000000, 0.080035370000000, 0.508550100000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.515699350000000, 0.435663980000000, 0.008550100000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.515699350000000, 0.435663980000000, 0.508550100000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.919964630000000, 0.484300650000000, 0.008550100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.919964630000000, 0.484300650000000, 0.508550100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.484300650000000, 0.564336020000000, 0.258550100000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.484300650000000, 0.564336020000000, 0.758550100000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.151337520000000, 0.261589200000000, 0.104076305000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.151337520000000, 0.261589200000000, 0.604076305000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.435663980000000, 0.919964630000000, 0.258550100000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.435663980000000, 0.919964630000000, 0.758550100000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.261589200000000, 0.110251680000000, 0.354076305000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.261589200000000, 0.110251680000000, 0.854076305000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.221998950000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.721998950000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.110251680000000, 0.848662480000000, 0.104076305000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.110251680000000, 0.848662480000000, 0.604076305000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.080035370000000, 0.515699350000000, 0.258550100000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.080035370000000, 0.515699350000000, 0.758550100000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.471998950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.971998950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.889748320000000, 0.151337520000000, 0.354076305000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.889748320000000, 0.151337520000000, 0.854076305000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.848662480000000, 0.738410800000000, 0.354076305000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.848662480000000, 0.738410800000000, 0.854076305000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.738410800000000, 0.889748320000000, 0.104076305000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.738410800000000, 0.889748320000000, 0.604076305000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Tb) - [ 4.611204610000000, 0.650459860000000, -0.275921000000000 ] - [ 0.505976980000000, 3.851245640000001, -0.444203710000000 ] - [ 0.219637120000000, 0.008849490000000, 3.693244560000000 ]- # 2 (Tb) - [ 4.541987223258986, -0.545939657631790, -0.522652197876547 ] - [ -0.690422535918393, 3.920463026741015, 0.016852740792074 ] - [ 0.117482442894777, -0.185786580645634, 3.693244560000000 ]- # 3 (Tb) - [ 3.540483542026837, 0.112204115157290, -0.246731197876547 ] - [ -0.032278761329803, 4.921966707973164, 0.461056450792074 ] - [ -0.102154677105223, -0.194636070645634, 3.693244560000000 ]- # 4 (Tb) - [ 4.611204610000000, 0.650459860000000, 0.275921000000000 ] - [ 0.505976980000000, 3.851245640000001, 0.444203710000000 ] - [ -0.219637120000000, -0.008849490000000, 3.693244560000000 ]- # 5 (Tb) - [ 3.540483542026837, 0.112204115157290, 0.246731197876547 ] - [ -0.032278761329803, 4.921966707973164, -0.461056450792074 ] - [ 0.102154677105223, 0.194636070645634, 3.693244560000000 ]- # 6 (Tb) - [ 4.541987223258986, -0.545939657631790, 0.522652197876547 ] - [ -0.690422535918393, 3.920463026741015, -0.016852740792074 ] - [ -0.117482442894777, 0.185786580645634, 3.693244560000000 ]- # 7 (Cu) - [ 0.223935830000000, 0.054858910000000, 0.000000000000000 ] - [ -0.054858910000000, 0.223935830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.257670640000000 ]- # 8 (Cu) - [ 0.223935830078130, 0.054858910115302, 0.000000000000000 ] - [ -0.054858909884698, 0.223935829921870, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.257670640000000 ]- # 9 (Sn) - [ 3.299590550000000, -0.123084290000000, 0.000000000000000 ] - [ 0.123084290000000, 3.299590550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.536266480000000 ]- # 10 (Sn) - [ 3.299590549824705, -0.123084290258696, 0.000000000000000 ] - [ 0.123084289741304, 3.299590550175296, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.536266480000000 ]- # 11 (S) - [ -2.454650930000000, 0.162806170000000, 0.191637580000000 ] - [ 0.137686620000000, -2.283296520000000, -0.173460910000000 ] - [ 0.268654500000000, -0.450368450000000, -1.867902250000000 ]- # 12 (S) - [ -2.456252317365226, -0.136762058751304, -0.246040344500796 ] - [ -0.161881608363774, -2.281695132634774, -0.079232557295479 ] - [ -0.524357768820335, -0.007477397504238, -1.867902250000000 ]- # 13 (S) - [ -2.196017927585081, 0.011635213826024, 0.054402764500796 ] - [ -0.013484336662734, -2.541929522414919, 0.252693467295479 ] - [ 0.255703268820335, 0.457845847504238, -1.867902250000000 ]- # 14 (S) - [ -2.456252317365226, -0.136762058751304, 0.246040344500796 ] - [ -0.161881608363774, -2.281695132634774, 0.079232557295479 ] - [ 0.524357768820335, 0.007477397504238, -1.867902250000000 ]- # 15 (S) - [ -2.931394670000000, 0.032231060000000, 0.101707420000000 ] - [ 0.206527140000000, -1.707209730000000, 0.336028180000000 ] - [ 0.064949450000000, 0.210617810000000, -2.295563480000000 ]- # 16 (S) - [ -2.454650930000000, 0.162806170000000, -0.191637580000000 ] - [ 0.137686620000000, -2.283296520000000, 0.173460910000000 ] - [ -0.268654500000000, 0.450368450000000, -1.867902250000000 ]- # 17 (S) - [ -1.909870631843193, 0.383250039873782, 0.341862650569791 ] - [ 0.557546116730214, -2.728733768156808, 0.079932880199187 ] - [ 0.214875098758570, 0.049061031542742, -2.295563480000000 ]- # 18 (S) - [ -2.152373980000000, 0.075265850000000, 0.000000000000000 ] - [ -0.075265850000000, -2.152373980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.383273590000000 ]- # 19 (S) - [ -2.116641298501607, -0.676925217848433, 0.240155230569791 ] - [ -0.502629139090088, -2.521963101498393, -0.256095299800813 ] - [ 0.149925648758570, -0.161556778457258, -2.295563480000000 ]- # 20 (S) - [ -2.196017927585081, 0.011635213826024, -0.054402764500796 ] - [ -0.013484336662734, -2.541929522414919, -0.252693467295479 ] - [ -0.255703268820335, -0.457845847504238, -1.867902250000000 ]- # 21 (S) - [ -2.152373979892807, 0.075265850158192, 0.000000000000000 ] - [ -0.075265849841807, -2.152373980107193, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.383273590000000 ]- # 22 (S) - [ -2.116641298501607, -0.676925217848433, -0.240155230569791 ] - [ -0.502629139090088, -2.521963101498393, 0.256095299800813 ] - [ -0.149925648758570, 0.161556778457258, -2.295563480000000 ]- # 23 (S) - [ -2.931394670000000, 0.032231060000000, -0.101707420000000 ] - [ 0.206527140000000, -1.707209730000000, -0.336028180000000 ] - [ -0.064949450000000, -0.210617810000000, -2.295563480000000 ]- # 24 (S) - [ -1.909870631843193, 0.383250039873782, -0.341862650569791 ] - [ 0.557546116730214, -2.728733768156808, -0.079932880199187 ] - [ -0.214875098758570, -0.049061031542742, -2.295563480000000 ]dielectric_constant: - [ 8.637560310000000, 0.000064290000000, 0.000000000000000 ] - [ -0.000064290000000, 8.637560320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.589004290000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000001237314, 0.0000000000000000 ] forces: - [ -0.0804497200000000, -0.0137825800000000, -0.0004088100000000 ] - [ -0.0013150400000000, 0.0004218300000000, -0.0038073400000000 ] - [ -0.0017468900000000, 0.0029607200000000, -0.0035759600000000 ] - [ -0.0007686700000000, 0.0014405900000000, -0.0004984900000000 ] - [ 0.0029138400000000, 0.0066788900000000, -0.0046875900000000 ] - [ 0.0009645100000000, 0.0005495400000000, -0.0023385900000000 ] - [ 0.0028813700000000, -0.0008968400000000, -0.0022018800000000 ] - [ 0.0028947000000000, -0.0029509800000000, -0.0033220200000000 ] - [ 0.0005749700000000, -0.0022055400000000, -0.0067642500000000 ] - [ -0.0022010800000000, -0.0026679700000000, 0.0034639300000000 ] - [ 0.0134275600000000, -0.0005925100000000, -0.0037961900000000 ] - [ -0.0001362200000000, -0.0011807100000000, -0.0026458600000000 ] - [ 0.0004168900000000, 0.0004029300000000, -0.0012365700000000 ] - 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