# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25daf286-8bb8-4c3f-9d3a-bb9b39ffce21/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 Li2SiN2 / Pbca (61) / materials id 684024](https://mdr.nims.go.jp/datasets/2315eadf-b170-4243-ad00-9c1f64560214) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.882767899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.896966369999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.966793259999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.400134060000000, 0.846845620000000, 0.122470930000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.292804740000000, 0.028765630000000, 0.375156210000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.638539680000000, 0.702116470000000, 0.622019500000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.958043530000000, 0.620115290000000, 0.374537630000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.396160880000000, 0.938003270000000, 0.978655390000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.669645180000000, 0.161887590000000, 0.727513200000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.207195260000000, 0.971234370000000, 0.875156210000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.808935490000000, 0.395105640000000, 0.784627210000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.363560670000000, 0.421147640000000, 0.037298770000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.707195260000000, 0.971234370000000, 0.624843790000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.636439330000000, 0.578852360000000, 0.962701230000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.138539680000000, 0.702116470000000, 0.877980500000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.138539680000000, 0.797883530000000, 0.377980500000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.707195260000000, 0.528765630000000, 0.124843790000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.603839120000000, 0.438003270000000, 0.521344610000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.830354820000000, 0.661887590000000, 0.727513200000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.330354820000000, 0.661887590000000, 0.772486800000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.863560670000000, 0.421147640000000, 0.462701230000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.041956470000000, 0.379884710000000, 0.625462370000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.691064510000000, 0.895105640000000, 0.784627210000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.136439330000000, 0.921147640000000, 0.037298770000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.830354820000000, 0.838112410000000, 0.227513200000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.169645180000000, 0.161887590000000, 0.772486800000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.603839120000000, 0.061996730000000, 0.021344610000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.808935490000000, 0.104894360000000, 0.284627210000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.191064510000000, 0.604894360000000, 0.215372790000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.638539680000000, 0.797883530000000, 0.122019500000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.900134060000000, 0.846845620000000, 0.377529070000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.292804740000000, 0.471234370000000, 0.875156210000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.599865940000000, 0.346845620000000, 0.377529070000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.041956470000000, 0.120115290000000, 0.125462370000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.207195260000000, 0.528765630000000, 0.375156210000000 ] mass: 6.941000 - symbol: Li # 33 coordinates: [ 0.330354820000000, 0.838112410000000, 0.272486800000000 ] mass: 6.941000 - symbol: Li # 34 coordinates: [ 0.458043530000000, 0.879884710000000, 0.625462370000000 ] mass: 6.941000 - symbol: Li # 35 coordinates: [ 0.099865940000000, 0.346845620000000, 0.122470930000000 ] mass: 6.941000 - symbol: Li # 36 coordinates: [ 0.308935490000000, 0.104894360000000, 0.215372790000000 ] mass: 6.941000 - symbol: Li # 37 coordinates: [ 0.103839120000000, 0.438003270000000, 0.978655390000000 ] mass: 6.941000 - symbol: Li # 38 coordinates: [ 0.400134060000000, 0.653154380000000, 0.622470930000000 ] mass: 6.941000 - symbol: Li # 39 coordinates: [ 0.363560670000000, 0.078852360000000, 0.537298770000000 ] mass: 6.941000 - symbol: Li # 40 coordinates: [ 0.669645180000000, 0.338112410000000, 0.227513200000000 ] mass: 6.941000 - symbol: Li # 41 coordinates: [ 0.396160880000000, 0.561996730000000, 0.478655390000000 ] mass: 6.941000 - symbol: Li # 42 coordinates: [ 0.136439330000000, 0.578852360000000, 0.537298770000000 ] mass: 6.941000 - symbol: Li # 43 coordinates: [ 0.361460320000000, 0.202116470000000, 0.877980500000000 ] mass: 6.941000 - symbol: Li # 44 coordinates: [ 0.191064510000000, 0.895105640000000, 0.715372790000000 ] mass: 6.941000 - symbol: Li # 45 coordinates: [ 0.458043530000000, 0.620115290000000, 0.125462370000000 ] mass: 6.941000 - symbol: Li # 46 coordinates: [ 0.636439330000000, 0.921147640000000, 0.462701230000000 ] mass: 6.941000 - symbol: Li # 47 coordinates: [ 0.861460320000000, 0.202116470000000, 0.622019500000000 ] mass: 6.941000 - symbol: Li # 48 coordinates: [ 0.541956470000000, 0.120115290000000, 0.374537630000000 ] mass: 6.941000 - symbol: Li # 49 coordinates: [ 0.099865940000000, 0.153154380000000, 0.622470930000000 ] mass: 6.941000 - symbol: Li # 50 coordinates: [ 0.958043530000000, 0.879884710000000, 0.874537630000000 ] mass: 6.941000 - symbol: Li # 51 coordinates: [ 0.792804740000000, 0.028765630000000, 0.124843790000000 ] mass: 6.941000 - symbol: Li # 52 coordinates: [ 0.691064510000000, 0.604894360000000, 0.284627210000000 ] mass: 6.941000 - symbol: Li # 53 coordinates: [ 0.861460320000000, 0.297883530000000, 0.122019500000000 ] mass: 6.941000 - symbol: Li # 54 coordinates: [ 0.896160880000000, 0.561996730000000, 0.021344610000000 ] mass: 6.941000 - symbol: Li # 55 coordinates: [ 0.792804740000000, 0.471234370000000, 0.624843790000000 ] mass: 6.941000 - symbol: Li # 56 coordinates: [ 0.169645180000000, 0.338112410000000, 0.272486800000000 ] mass: 6.941000 - symbol: Li # 57 coordinates: [ 0.103839120000000, 0.061996730000000, 0.478655390000000 ] mass: 6.941000 - symbol: Li # 58 coordinates: [ 0.308935490000000, 0.395105640000000, 0.715372790000000 ] mass: 6.941000 - symbol: Li # 59 coordinates: [ 0.541956470000000, 0.379884710000000, 0.874537630000000 ] mass: 6.941000 - symbol: Li # 60 coordinates: [ 0.361460320000000, 0.297883530000000, 0.377980500000000 ] mass: 6.941000 - symbol: Li # 61 coordinates: [ 0.863560670000000, 0.078852360000000, 0.962701230000000 ] mass: 6.941000 - symbol: Li # 62 coordinates: [ 0.599865940000000, 0.153154380000000, 0.877529070000000 ] mass: 6.941000 - symbol: Li # 63 coordinates: [ 0.896160880000000, 0.938003270000000, 0.521344610000000 ] mass: 6.941000 - symbol: Li # 64 coordinates: [ 0.900134060000000, 0.653154380000000, 0.877529070000000 ] mass: 6.941000 - symbol: Si # 65 coordinates: [ 0.858628350000000, 0.166196910000000, 0.444030540000000 ] mass: 28.085500 - symbol: Si # 66 coordinates: [ 0.858628350000000, 0.333803090000000, 0.944030540000000 ] mass: 28.085500 - symbol: Si # 67 coordinates: [ 0.433000630000000, 0.604350370000000, 0.313055210000000 ] mass: 28.085500 - symbol: Si # 68 coordinates: [ 0.566999370000000, 0.395649630000000, 0.686944790000000 ] mass: 28.085500 - symbol: Si # 69 coordinates: [ 0.566999370000000, 0.104350370000000, 0.186944790000000 ] mass: 28.085500 - symbol: Si # 70 coordinates: [ 0.391340420000000, 0.679911300000000, 0.942612500000000 ] mass: 28.085500 - symbol: Si # 71 coordinates: [ 0.066999370000000, 0.395649630000000, 0.813055210000000 ] mass: 28.085500 - symbol: Si # 72 coordinates: [ 0.891340420000000, 0.820088700000000, 0.057387500000000 ] mass: 28.085500 - symbol: Si # 73 coordinates: [ 0.066999370000000, 0.104350370000000, 0.313055210000000 ] mass: 28.085500 - symbol: Si # 74 coordinates: [ 0.412170850000000, 0.144668770000000, 0.699698300000000 ] mass: 28.085500 - symbol: Si # 75 coordinates: [ 0.608659580000000, 0.179911300000000, 0.557387500000000 ] mass: 28.085500 - symbol: Si # 76 coordinates: [ 0.587829150000000, 0.644668770000000, 0.800301700000000 ] mass: 28.085500 - symbol: Si # 77 coordinates: [ 0.912170850000000, 0.144668770000000, 0.800301700000000 ] mass: 28.085500 - symbol: Si # 78 coordinates: [ 0.087829150000000, 0.855331230000000, 0.199698300000000 ] mass: 28.085500 - symbol: Si # 79 coordinates: [ 0.108659580000000, 0.320088700000000, 0.442612500000000 ] mass: 28.085500 - symbol: Si # 80 coordinates: [ 0.933000630000000, 0.604350370000000, 0.186944790000000 ] mass: 28.085500 - symbol: Si # 81 coordinates: [ 0.912170850000000, 0.355331230000000, 0.300301700000000 ] mass: 28.085500 - symbol: Si # 82 coordinates: [ 0.433000630000000, 0.895649630000000, 0.813055210000000 ] mass: 28.085500 - symbol: Si # 83 coordinates: [ 0.891340420000000, 0.679911300000000, 0.557387500000000 ] mass: 28.085500 - symbol: Si # 84 coordinates: [ 0.587829150000000, 0.855331230000000, 0.300301700000000 ] mass: 28.085500 - symbol: Si # 85 coordinates: [ 0.933000630000000, 0.895649630000000, 0.686944790000000 ] mass: 28.085500 - symbol: Si # 86 coordinates: [ 0.087829150000000, 0.644668770000000, 0.699698300000000 ] mass: 28.085500 - symbol: Si # 87 coordinates: [ 0.358628350000000, 0.166196910000000, 0.055969460000000 ] mass: 28.085500 - symbol: Si # 88 coordinates: [ 0.358628350000000, 0.333803090000000, 0.555969460000000 ] mass: 28.085500 - symbol: Si # 89 coordinates: [ 0.412170850000000, 0.355331230000000, 0.199698300000000 ] mass: 28.085500 - symbol: Si # 90 coordinates: [ 0.608659580000000, 0.320088700000000, 0.057387500000000 ] mass: 28.085500 - symbol: Si # 91 coordinates: [ 0.141371650000000, 0.666196910000000, 0.055969460000000 ] mass: 28.085500 - symbol: Si # 92 coordinates: [ 0.641371650000000, 0.833803090000000, 0.944030540000000 ] mass: 28.085500 - symbol: Si # 93 coordinates: [ 0.391340420000000, 0.820088700000000, 0.442612500000000 ] mass: 28.085500 - symbol: Si # 94 coordinates: [ 0.108659580000000, 0.179911300000000, 0.942612500000000 ] mass: 28.085500 - symbol: Si # 95 coordinates: [ 0.141371650000000, 0.833803090000000, 0.555969460000000 ] mass: 28.085500 - symbol: Si # 96 coordinates: [ 0.641371650000000, 0.666196910000000, 0.444030540000000 ] mass: 28.085500 - symbol: N # 97 coordinates: [ 0.164515710000000, 0.974116460000000, 0.268101530000000 ] mass: 14.006700 - symbol: N # 98 coordinates: [ 0.664515710000000, 0.525883540000000, 0.731898470000000 ] mass: 14.006700 - symbol: N # 99 coordinates: [ 0.288098810000000, 0.279999100000000, 0.132050270000000 ] mass: 14.006700 - 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symbol: N # 150 coordinates: [ 0.029941370000000, 0.066127090000000, 0.869669330000000 ] mass: 14.006700 - symbol: N # 151 coordinates: [ 0.516252610000000, 0.749734880000000, 0.013241780000000 ] mass: 14.006700 - symbol: N # 152 coordinates: [ 0.507339580000000, 0.724591170000000, 0.237785950000000 ] mass: 14.006700 - symbol: N # 153 coordinates: [ 0.237244160000000, 0.413378100000000, 0.491498950000000 ] mass: 14.006700 - symbol: N # 154 coordinates: [ 0.737244160000000, 0.413378100000000, 0.008501050000000 ] mass: 14.006700 - symbol: N # 155 coordinates: [ 0.184532770000000, 0.194249800000000, 0.377791660000000 ] mass: 14.006700 - symbol: N # 156 coordinates: [ 0.835484290000000, 0.025883540000000, 0.731898470000000 ] mass: 14.006700 - symbol: N # 157 coordinates: [ 0.007339580000000, 0.775408830000000, 0.762214050000000 ] mass: 14.006700 - symbol: N # 158 coordinates: [ 0.815467230000000, 0.805750200000000, 0.622208340000000 ] mass: 14.006700 - symbol: N # 159 coordinates: [ 0.443847860000000, 0.460056540000000, 0.614854740000000 ] mass: 14.006700 - symbol: N # 160 coordinates: [ 0.684532770000000, 0.194249800000000, 0.122208340000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.101186227392834, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.101041062747392, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066814579624921 ] # c*unit_cell: lattice: - [ 9.882767899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.896966369999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.966793259999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.400134060000000, 0.846845620000000, 0.122470930000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.292804740000000, 0.028765630000000, 0.375156210000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.638539680000000, 0.702116470000000, 0.622019500000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.958043530000000, 0.620115290000000, 0.374537630000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.396160880000000, 0.938003270000000, 0.978655390000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.669645180000000, 0.161887590000000, 0.727513200000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.207195260000000, 0.971234370000000, 0.875156210000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.808935490000000, 0.395105640000000, 0.784627210000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.363560670000000, 0.421147640000000, 0.037298770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.707195260000000, 0.971234370000000, 0.624843790000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.636439330000000, 0.578852360000000, 0.962701230000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.138539680000000, 0.702116470000000, 0.877980500000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.138539680000000, 0.797883530000000, 0.377980500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.707195260000000, 0.528765630000000, 0.124843790000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.603839120000000, 0.438003270000000, 0.521344610000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.830354820000000, 0.661887590000000, 0.727513200000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.330354820000000, 0.661887590000000, 0.772486800000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.863560670000000, 0.421147640000000, 0.462701230000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.041956470000000, 0.379884710000000, 0.625462370000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.691064510000000, 0.895105640000000, 0.784627210000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.136439330000000, 0.921147640000000, 0.037298770000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.830354820000000, 0.838112410000000, 0.227513200000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.169645180000000, 0.161887590000000, 0.772486800000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.603839120000000, 0.061996730000000, 0.021344610000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.808935490000000, 0.104894360000000, 0.284627210000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.191064510000000, 0.604894360000000, 0.215372790000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.638539680000000, 0.797883530000000, 0.122019500000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.900134060000000, 0.846845620000000, 0.377529070000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.292804740000000, 0.471234370000000, 0.875156210000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.599865940000000, 0.346845620000000, 0.377529070000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.041956470000000, 0.120115290000000, 0.125462370000000 ] mass: 6.941000 reduced_to: 31 - 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