# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ffd5894-85fd-4a57-b949-34a40281ef75/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 Ga2I3 / P2_1/c (14) / materials id 636675](https://mdr.nims.go.jp/datasets/c55196d5-4bc0-40df-b91a-9a746a8d64a7) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.570296820000000, 0.000000000000000, -0.011206880000000 ] # a - [ 0.000000000000000, 8.320131269999999, 0.000000000000000 ] # b - [ -7.316880530000000, 0.000000000000000, 11.362490360000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.127881080000000, 0.401173530000000, 0.560834160000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.742415810000000, 0.119535220000000, 0.202971430000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.257584190000000, 0.619535220000000, 0.297028570000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.127881080000000, 0.098826470000000, 0.060834160000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.872118920000000, 0.901173530000000, 0.939165840000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.257584190000000, 0.880464780000000, 0.797028570000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.742415810000000, 0.380464780000000, 0.702971430000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.872118920000000, 0.598826470000000, 0.439165840000000 ] mass: 69.723000 - symbol: I # 9 coordinates: [ 0.417642570000000, 0.981700480000000, 0.264402080000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.582357430000000, 0.481700480000000, 0.235597920000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.684173420000000, 0.705612030000000, 0.542051540000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.684173420000000, 0.794387970000000, 0.042051540000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.417642570000000, 0.518299520000000, 0.764402080000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.947118320000000, 0.341626290000000, 0.092355260000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.582357430000000, 0.018299520000000, 0.735597920000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.052881680000000, 0.841626290000000, 0.407644740000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.947118320000000, 0.158373710000000, 0.592355260000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.315826580000000, 0.294387970000000, 0.457948460000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.315826580000000, 0.205612030000000, 0.957948460000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.052881680000000, 0.658373710000000, 0.907644740000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.132221261820670, 0.000000000000000, 0.085143938134676 ] # a* - [ 0.000000000000000, 0.120190411370757, 0.000000000000000 ] # b* - [ 0.000130410479369, 0.000000000000000, 0.088092853431244 ] # c*unit_cell: lattice: - [ 7.570296820000000, 0.000000000000000, -0.011206880000000 ] # a - [ 0.000000000000000, 8.320131269999999, 0.000000000000000 ] # b - [ -7.316880530000000, 0.000000000000000, 11.362490360000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.127881080000000, 0.401173530000000, 0.560834160000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.742415810000000, 0.119535220000000, 0.202971430000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.257584190000000, 0.619535220000000, 0.297028570000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.127881080000000, 0.098826470000000, 0.060834160000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.872118920000000, 0.901173530000000, 0.939165840000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.257584190000000, 0.880464780000000, 0.797028570000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.742415810000000, 0.380464780000000, 0.702971430000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.872118920000000, 0.598826470000000, 0.439165840000000 ] mass: 69.723000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.417642570000000, 0.981700480000000, 0.264402080000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.582357430000000, 0.481700480000000, 0.235597920000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.684173420000000, 0.705612030000000, 0.542051540000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.684173420000000, 0.794387970000000, 0.042051540000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.417642570000000, 0.518299520000000, 0.764402080000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.947118320000000, 0.341626290000000, 0.092355260000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.582357430000000, 0.018299520000000, 0.735597920000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.052881680000000, 0.841626290000000, 0.407644740000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.947118320000000, 0.158373710000000, 0.592355260000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.315826580000000, 0.294387970000000, 0.457948460000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.315826580000000, 0.205612030000000, 0.957948460000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.052881680000000, 0.658373710000000, 0.907644740000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 15.140593640000001, 0.000000000000000, -0.022413760000000 ] # a - [ 0.000000000000000, 16.640262539999998, 0.000000000000000 ] # b - [ -7.316880530000000, 0.000000000000000, 11.362490360000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.063940540000000, 0.200586765000000, 0.560834160000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.563940540000000, 0.200586765000000, 0.560834160000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.063940540000000, 0.700586765000000, 0.560834160000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.563940540000000, 0.700586765000000, 0.560834160000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.371207905000000, 0.059767610000000, 0.202971430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.871207905000000, 0.059767610000000, 0.202971430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.371207905000000, 0.559767610000000, 0.202971430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.871207905000000, 0.559767610000000, 0.202971430000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.128792095000000, 0.309767610000000, 0.297028570000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.628792095000000, 0.309767610000000, 0.297028570000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.128792095000000, 0.809767610000000, 0.297028570000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.628792095000000, 0.809767610000000, 0.297028570000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.063940540000000, 0.049413235000000, 0.060834160000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.563940540000000, 0.049413235000000, 0.060834160000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.063940540000000, 0.549413235000000, 0.060834160000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.563940540000000, 0.549413235000000, 0.060834160000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.436059460000000, 0.450586765000000, 0.939165840000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.936059460000000, 0.450586765000000, 0.939165840000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.436059460000000, 0.950586765000000, 0.939165840000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.936059460000000, 0.950586765000000, 0.939165840000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.128792095000000, 0.440232390000000, 0.797028570000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.628792095000000, 0.440232390000000, 0.797028570000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.128792095000000, 0.940232390000000, 0.797028570000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.628792095000000, 0.940232390000000, 0.797028570000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.371207905000000, 0.190232390000000, 0.702971430000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.871207905000000, 0.190232390000000, 0.702971430000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.371207905000000, 0.690232390000000, 0.702971430000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.871207905000000, 0.690232390000000, 0.702971430000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.436059460000000, 0.299413235000000, 0.439165840000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.936059460000000, 0.299413235000000, 0.439165840000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.436059460000000, 0.799413235000000, 0.439165840000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.936059460000000, 0.799413235000000, 0.439165840000000 ] mass: 69.723000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.208821285000000, 0.490850240000000, 0.264402080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.708821285000000, 0.490850240000000, 0.264402080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.208821285000000, 0.990850240000000, 0.264402080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.708821285000000, 0.990850240000000, 0.264402080000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.291178715000000, 0.240850240000000, 0.235597920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.791178715000000, 0.240850240000000, 0.235597920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.291178715000000, 0.740850240000000, 0.235597920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.791178715000000, 0.740850240000000, 0.235597920000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.342086710000000, 0.352806015000000, 0.542051540000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.842086710000000, 0.352806015000000, 0.542051540000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.342086710000000, 0.852806015000000, 0.542051540000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.842086710000000, 0.852806015000000, 0.542051540000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.342086710000000, 0.397193985000000, 0.042051540000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.842086710000000, 0.397193985000000, 0.042051540000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.342086710000000, 0.897193985000000, 0.042051540000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.842086710000000, 0.897193985000000, 0.042051540000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.208821285000000, 0.259149760000000, 0.764402080000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.708821285000000, 0.259149760000000, 0.764402080000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.208821285000000, 0.759149760000000, 0.764402080000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.708821285000000, 0.759149760000000, 0.764402080000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.473559160000000, 0.170813145000000, 0.092355260000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.973559160000000, 0.170813145000000, 0.092355260000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.473559160000000, 0.670813145000000, 0.092355260000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.973559160000000, 0.670813145000000, 0.092355260000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.291178715000000, 0.009149760000000, 0.735597920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.791178715000000, 0.009149760000000, 0.735597920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.291178715000000, 0.509149760000000, 0.735597920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.791178715000000, 0.509149760000000, 0.735597920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.026440840000000, 0.420813145000000, 0.407644740000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.526440840000000, 0.420813145000000, 0.407644740000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.026440840000000, 0.920813145000000, 0.407644740000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.526440840000000, 0.920813145000000, 0.407644740000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.473559160000000, 0.079186855000000, 0.592355260000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.973559160000000, 0.079186855000000, 0.592355260000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.473559160000000, 0.579186855000000, 0.592355260000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.973559160000000, 0.579186855000000, 0.592355260000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.157913290000000, 0.147193985000000, 0.457948460000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.657913290000000, 0.147193985000000, 0.457948460000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.157913290000000, 0.647193985000000, 0.457948460000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.657913290000000, 0.647193985000000, 0.457948460000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.157913290000000, 0.102806015000000, 0.957948460000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.657913290000000, 0.102806015000000, 0.957948460000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.157913290000000, 0.602806015000000, 0.957948460000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.657913290000000, 0.602806015000000, 0.957948460000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.026440840000000, 0.329186855000000, 0.907644740000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.526440840000000, 0.329186855000000, 0.907644740000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.026440840000000, 0.829186855000000, 0.907644740000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.526440840000000, 0.829186855000000, 0.907644740000000 ] mass: 126.904470 reduced_to: 77born_effective_charge:- # 1 (Ga) - [ 2.356848220000000, 0.341013810000000, -0.068592650000000 ] - [ 0.459709620000000, 1.797971970000000, 0.334217290000000 ] - [ -0.085415410000000, -0.154867360000000, 1.964418700000000 ]- # 2 (Ga) - [ 2.288848660000000, 0.043689760000000, -0.185183270000000 ] - [ 0.158301360000000, 2.254310200000000, -0.380990250000000 ] - [ -0.076758070000000, 0.122039170000000, 1.870482660000000 ]- # 3 (Ga) - [ 2.288848660000000, -0.043689760000000, -0.185183270000000 ] - [ -0.158301360000000, 2.254310200000000, 0.380990250000000 ] - [ -0.076758070000000, -0.122039170000000, 1.870482660000000 ]- # 4 (Ga) - [ 2.356848220000000, -0.341013810000000, -0.068592650000000 ] - [ -0.459709620000000, 1.797971970000000, -0.334217290000000 ] - [ -0.085415410000000, 0.154867360000000, 1.964418700000000 ]- # 5 (Ga) - [ 2.356848220000000, -0.341013810000000, -0.068592650000000 ] - [ -0.459709620000000, 1.797971970000000, -0.334217290000000 ] - [ -0.085415410000000, 0.154867360000000, 1.964418700000000 ]- # 6 (Ga) - [ 2.288848660000000, 0.043689760000000, -0.185183270000000 ] - [ 0.158301360000000, 2.254310200000000, -0.380990250000000 ] - [ -0.076758070000000, 0.122039170000000, 1.870482660000000 ]- # 7 (Ga) - [ 2.288848660000000, -0.043689760000000, -0.185183270000000 ] - [ -0.158301360000000, 2.254310200000000, 0.380990250000000 ] - [ -0.076758070000000, -0.122039170000000, 1.870482660000000 ]- # 8 (Ga) - [ 2.356848220000000, 0.341013810000000, -0.068592650000000 ] - [ 0.459709620000000, 1.797971970000000, 0.334217290000000 ] - [ -0.085415410000000, -0.154867360000000, 1.964418700000000 ]- # 9 (I) - [ -1.477521430000000, -0.327750070000000, -0.219641440000000 ] - [ -0.478393580000000, -1.194278630000000, 0.445273290000000 ] - [ -0.089135910000000, 0.612229870000000, -1.440431890000000 ]- # 10 (I) - [ -1.477521430000000, 0.327750070000000, -0.219641440000000 ] - [ 0.478393580000000, -1.194278630000000, -0.445273290000000 ] - [ -0.089135910000000, -0.612229870000000, -1.440431890000000 ]- # 11 (I) - [ -1.703279110000000, -0.062605020000000, 0.197781810000000 ] - [ 0.102179410000000, -1.020915880000000, -0.101609800000000 ] - [ -0.143854000000000, 0.333799050000000, -1.480410480000000 ]- # 12 (I) - [ -1.703279110000000, 0.062605020000000, 0.197781810000000 ] - [ -0.102179410000000, -1.020915880000000, 0.101609800000000 ] - [ -0.143854000000000, -0.333799050000000, -1.480410480000000 ]- # 13 (I) - [ -1.477521430000000, 0.327750070000000, -0.219641440000000 ] - [ 0.478393580000000, -1.194278630000000, -0.445273290000000 ] - [ -0.089135910000000, -0.612229870000000, -1.440431890000000 ]- # 14 (I) - [ -1.464896330000000, -0.115581770000000, 0.275635560000000 ] - [ 0.297654380000000, -1.837087660000000, -0.401019250000000 ] - [ 0.395163400000000, -0.680417120000000, -0.914058980000000 ]- # 15 (I) - [ -1.477521430000000, -0.327750070000000, -0.219641440000000 ] - [ -0.478393580000000, -1.194278630000000, 0.445273290000000 ] - [ -0.089135910000000, 0.612229870000000, -1.440431890000000 ]- # 16 (I) - 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