# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af6927d0-20f3-4660-9ec9-979c90d432eb/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 AlTlI4 / P2_1/c (14) / materials id 607829](https://mdr.nims.go.jp/datasets/0e2f2ccc-9d85-474a-b362-f1734ea7f137) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.924712450000000, 0.000000000000000, -0.019224790000000 ] # a - [ 0.000000000000000, 7.804565400000000, 0.000000000000000 ] # b - [ -1.526212290000000, 0.000000000000000, 15.798263410000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.752657860000000, 0.863815990000000, 0.859761890000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.247342140000000, 0.363815990000000, 0.640238110000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.752657860000000, 0.636184010000000, 0.359761890000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.247342140000000, 0.136184010000000, 0.140238110000000 ] mass: 26.981539 - symbol: Tl # 5 coordinates: [ 0.255493040000000, 0.482790530000000, 0.361086540000000 ] mass: 204.383300 - symbol: Tl # 6 coordinates: [ 0.255493040000000, 0.017209470000000, 0.861086540000000 ] mass: 204.383300 - symbol: Tl # 7 coordinates: [ 0.744506960000000, 0.517209470000000, 0.638913460000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.744506960000000, 0.982790530000000, 0.138913460000000 ] mass: 204.383300 - symbol: I # 9 coordinates: [ 0.570192470000000, 0.737281990000000, 0.968236640000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.430607810000000, 0.401804460000000, 0.780355670000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.569392190000000, 0.901804460000000, 0.719644330000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.007797490000000, 0.343203280000000, 0.165109850000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.992202510000000, 0.656796720000000, 0.834890150000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.860425750000000, 0.155045950000000, 0.914339130000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.429807530000000, 0.237281990000000, 0.531763360000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.992202510000000, 0.843203280000000, 0.334890150000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.429807530000000, 0.262718010000000, 0.031763360000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.007797490000000, 0.156796720000000, 0.665109850000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.430607810000000, 0.098195540000000, 0.280355670000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.570192470000000, 0.762718010000000, 0.468236640000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.139574250000000, 0.844954050000000, 0.085660870000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.860425750000000, 0.344954050000000, 0.414339130000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.139574250000000, 0.655045950000000, 0.585660870000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.569392190000000, 0.598195540000000, 0.219644330000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.126217124136095, 0.000000000000000, 0.012193373478191 ] # a* - [ 0.000000000000000, 0.128130132652870, 0.000000000000000 ] # b* - [ 0.000153592685661, 0.000000000000000, 0.063312934408435 ] # c*unit_cell: lattice: - [ 7.924712450000000, 0.000000000000000, -0.019224790000000 ] # a - [ 0.000000000000000, 7.804565400000000, 0.000000000000000 ] # b - [ -1.526212290000000, 0.000000000000000, 15.798263410000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.752657860000000, 0.863815990000000, 0.859761890000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.247342140000000, 0.363815990000000, 0.640238110000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.752657860000000, 0.636184010000000, 0.359761890000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.247342140000000, 0.136184010000000, 0.140238110000000 ] mass: 26.981539 reduced_to: 4 - symbol: Tl # 5 coordinates: [ 0.255493040000000, 0.482790530000000, 0.361086540000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.255493040000000, 0.017209470000000, 0.861086540000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.744506960000000, 0.517209470000000, 0.638913460000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 8 coordinates: [ 0.744506960000000, 0.982790530000000, 0.138913460000000 ] mass: 204.383300 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.570192470000000, 0.737281990000000, 0.968236640000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.430607810000000, 0.401804460000000, 0.780355670000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.569392190000000, 0.901804460000000, 0.719644330000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.007797490000000, 0.343203280000000, 0.165109850000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.992202510000000, 0.656796720000000, 0.834890150000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.860425750000000, 0.155045950000000, 0.914339130000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.429807530000000, 0.237281990000000, 0.531763360000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.992202510000000, 0.843203280000000, 0.334890150000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.429807530000000, 0.262718010000000, 0.031763360000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.007797490000000, 0.156796720000000, 0.665109850000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.430607810000000, 0.098195540000000, 0.280355670000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.570192470000000, 0.762718010000000, 0.468236640000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.139574250000000, 0.844954050000000, 0.085660870000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.860425750000000, 0.344954050000000, 0.414339130000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.139574250000000, 0.655045950000000, 0.585660870000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.569392190000000, 0.598195540000000, 0.219644330000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 15.849424900000001, 0.000000000000000, -0.038449580000000 ] # a - [ 0.000000000000000, 23.413696200000000, 0.000000000000000 ] # b - [ -1.526212290000000, 0.000000000000000, 15.798263410000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.376328930000000, 0.287938663333333, 0.859761890000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.876328930000000, 0.287938663333333, 0.859761890000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.376328930000000, 0.621271996666667, 0.859761890000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.876328930000000, 0.621271996666667, 0.859761890000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.376328930000000, 0.954605330000000, 0.859761890000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.876328930000000, 0.954605330000000, 0.859761890000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.123671070000000, 0.121271996666667, 0.640238110000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.623671070000000, 0.121271996666667, 0.640238110000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.123671070000000, 0.454605330000000, 0.640238110000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 10 coordinates: [ 0.623671070000000, 0.454605330000000, 0.640238110000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 11 coordinates: [ 0.123671070000000, 0.787938663333333, 0.640238110000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.623671070000000, 0.787938663333333, 0.640238110000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 13 coordinates: [ 0.376328930000000, 0.212061336666667, 0.359761890000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.876328930000000, 0.212061336666667, 0.359761890000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.376328930000000, 0.545394670000000, 0.359761890000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.876328930000000, 0.545394670000000, 0.359761890000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.376328930000000, 0.878728003333333, 0.359761890000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 18 coordinates: [ 0.876328930000000, 0.878728003333333, 0.359761890000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 19 coordinates: [ 0.123671070000000, 0.045394670000000, 0.140238110000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.623671070000000, 0.045394670000000, 0.140238110000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.123671070000000, 0.378728003333333, 0.140238110000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.623671070000000, 0.378728003333333, 0.140238110000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 23 coordinates: [ 0.123671070000000, 0.712061336666667, 0.140238110000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.623671070000000, 0.712061336666667, 0.140238110000000 ] mass: 26.981539 reduced_to: 19 - symbol: Tl # 25 coordinates: [ 0.127746520000000, 0.160930176666667, 0.361086540000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 26 coordinates: [ 0.627746520000000, 0.160930176666667, 0.361086540000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 27 coordinates: [ 0.127746520000000, 0.494263510000000, 0.361086540000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 28 coordinates: [ 0.627746520000000, 0.494263510000000, 0.361086540000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 29 coordinates: [ 0.127746520000000, 0.827596843333333, 0.361086540000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 30 coordinates: [ 0.627746520000000, 0.827596843333333, 0.361086540000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 31 coordinates: [ 0.127746520000000, 0.005736490000000, 0.861086540000000 ] mass: 204.383300 reduced_to: 31 - symbol: Tl # 32 coordinates: [ 0.627746520000000, 0.005736490000000, 0.861086540000000 ] mass: 204.383300 reduced_to: 31 - symbol: Tl # 33 coordinates: [ 0.127746520000000, 0.339069823333333, 0.861086540000000 ] mass: 204.383300 reduced_to: 31 - symbol: Tl # 34 coordinates: [ 0.627746520000000, 0.339069823333333, 0.861086540000000 ] mass: 204.383300 reduced_to: 31 - symbol: Tl # 35 coordinates: [ 0.127746520000000, 0.672403156666667, 0.861086540000000 ] mass: 204.383300 reduced_to: 31 - symbol: Tl # 36 coordinates: [ 0.627746520000000, 0.672403156666667, 0.861086540000000 ] mass: 204.383300 reduced_to: 31 - symbol: Tl # 37 coordinates: [ 0.372253480000000, 0.172403156666667, 0.638913460000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 38 coordinates: [ 0.872253480000000, 0.172403156666667, 0.638913460000000 ] mass: 204.383300 reduced_to: 37 - 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symbol: I # 138 coordinates: [ 0.569787125000000, 0.885015316666667, 0.585660870000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 139 coordinates: [ 0.284696095000000, 0.199398513333333, 0.219644330000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 140 coordinates: [ 0.784696095000000, 0.199398513333333, 0.219644330000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 141 coordinates: [ 0.284696095000000, 0.532731846666667, 0.219644330000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 142 coordinates: [ 0.784696095000000, 0.532731846666667, 0.219644330000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 143 coordinates: [ 0.284696095000000, 0.866065180000000, 0.219644330000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 144 coordinates: [ 0.784696095000000, 0.866065180000000, 0.219644330000000 ] mass: 126.904470 reduced_to: 139born_effective_charge:- # 1 (Al) - [ 2.495895050000000, 0.198875100000000, -0.002363930000000 ] - [ 0.038534700000000, 1.825682370000000, 0.210050980000000 ] - [ -0.228379470000000, 0.179276900000000, 2.456231790000000 ]- # 2 (Al) - [ 2.495895050000000, -0.198875100000000, -0.002363930000000 ] - [ -0.038534700000000, 1.825682370000000, -0.210050980000000 ] - [ -0.228379470000000, -0.179276900000000, 2.456231790000000 ]- # 3 (Al) - [ 2.495895050000000, -0.198875100000000, -0.002363930000000 ] - [ -0.038534700000000, 1.825682370000000, -0.210050980000000 ] - [ -0.228379470000000, -0.179276900000000, 2.456231790000000 ]- # 4 (Al) - [ 2.495895050000000, 0.198875100000000, -0.002363930000000 ] - [ 0.038534700000000, 1.825682370000000, 0.210050980000000 ] - [ -0.228379470000000, 0.179276900000000, 2.456231790000000 ]- # 5 (Tl) - [ 2.255145490000000, -0.103339720000000, -0.061167260000000 ] - [ -0.048969980000000, 1.594418660000000, 0.169582290000000 ] - [ 0.052336240000000, 0.056163190000000, 1.961111840000000 ]- # 6 (Tl) - [ 2.255145490000000, 0.103339720000000, -0.061167260000000 ] - [ 0.048969980000000, 1.594418660000001, -0.169582290000000 ] - [ 0.052336240000000, -0.056163190000000, 1.961111840000000 ]- # 7 (Tl) - [ 2.255145490000000, -0.103339720000000, -0.061167260000000 ] - [ -0.048969980000000, 1.594418660000001, 0.169582290000000 ] - [ 0.052336240000000, 0.056163190000000, 1.961111840000000 ]- # 8 (Tl) - [ 2.255145490000000, 0.103339720000000, -0.061167260000000 ] - [ 0.048969980000000, 1.594418660000001, -0.169582290000000 ] - [ 0.052336240000000, -0.056163190000000, 1.961111840000000 ]- # 9 (I) - [ -1.101019040000000, -0.193268500000000, 0.136124140000000 ] - [ -0.084655520000000, -0.661457770000000, 0.075204430000000 ] - [ 0.231693630000000, 0.149461600000000, -1.483693240000000 ]- # 10 (I) - [ -1.132682100000000, -0.278087910000000, -0.054073900000000 ] - [ -0.283004910000000, -0.662097710000000, 0.211114920000000 ] - [ -0.073743660000000, 0.174659430000000, -1.457144150000000 ]- # 11 (I) - [ -1.132682100000000, 0.278087910000000, -0.054073900000000 ] - [ 0.283004910000000, -0.662097710000000, -0.211114920000000 ] - [ -0.073743660000000, -0.174659430000000, -1.457144150000000 ]- # 12 (I) - [ -1.266673150000000, 0.084015360000000, -0.091482320000000 ] - [ 0.030828060000000, -1.082700330000000, -0.316342290000000 ] - [ -0.068147710000000, -0.438955980000000, -0.733611050000000 ]- # 13 (I) - [ -1.266673150000000, 0.084015360000000, -0.091482320000000 ] - [ 0.030828060000000, -1.082700330000000, -0.316342290000000 ] - [ -0.068147710000000, -0.438955980000000, -0.733611050000000 ]- # 14 (I) - [ -1.250666260000000, -0.229195190000000, 0.072963250000000 ] - [ -0.163709470000000, -1.013845220000000, -0.279601480000000 ] - [ 0.086240980000000, -0.347660830000000, -0.742895180000000 ]- # 15 (I) - [ -1.101019040000000, 0.193268500000000, 0.136124140000000 ] - [ 0.084655520000000, -0.661457770000000, -0.075204430000000 ] - [ 0.231693630000000, -0.149461600000000, -1.483693240000000 ]- # 16 (I) - [ -1.266673150000000, -0.084015360000000, -0.091482320000000 ] - [ -0.030828060000000, -1.082700330000000, 0.316342290000000 ] - [ -0.068147710000000, 0.438955980000000, -0.733611050000000 ]- # 17 (I) - [ -1.101019040000000, -0.193268500000000, 0.136124140000000 ] - [ -0.084655520000000, -0.661457770000000, 0.075204430000000 ] - [ 0.231693630000000, 0.149461600000000, -1.483693240000000 ]- # 18 (I) - [ -1.266673150000000, -0.084015360000000, -0.091482320000000 ] - [ -0.030828060000000, -1.082700330000000, 0.316342290000000 ] - [ -0.068147710000000, 0.438955980000000, -0.733611050000000 ]- # 19 (I) - [ -1.132682100000000, 0.278087910000000, -0.054073900000000 ] - [ 0.283004910000000, -0.662097710000000, -0.211114920000000 ] - [ -0.073743660000000, -0.174659430000000, -1.457144150000000 ]- # 20 (I) - [ -1.101019040000000, 0.193268500000000, 0.136124140000000 ] - [ 0.084655520000000, -0.661457770000000, -0.075204430000000 ] - [ 0.231693630000000, -0.149461600000000, -1.483693240000000 ]- # 21 (I) - [ -1.250666260000000, -0.229195190000000, 0.072963250000000 ] - [ -0.163709470000000, -1.013845220000000, -0.279601480000000 ] - [ 0.086240980000000, -0.347660830000000, -0.742895180000000 ]- # 22 (I) - [ -1.250666260000000, 0.229195190000000, 0.072963250000000 ] - [ 0.163709470000000, -1.013845220000000, 0.279601480000000 ] - [ 0.086240980000000, 0.347660830000000, -0.742895180000000 ]- # 23 (I) - [ -1.250666260000000, 0.229195190000000, 0.072963250000000 ] - [ 0.163709470000000, -1.013845220000000, 0.279601480000000 ] - [ 0.086240980000000, 0.347660830000000, -0.742895180000000 ]- # 24 (I) - [ -1.132682100000000, -0.278087910000000, -0.054073900000000 ] - [ -0.283004910000000, -0.662097710000000, 0.211114920000000 ] - [ -0.073743660000000, 0.174659430000000, -1.457144150000000 ]dielectric_constant: - [ 4.649354810000000, 0.000000000000000, -0.077633700000000 ] - [ 0.000000000000000, 4.214870400000000, 0.000000000000000 ] - [ -0.077629520000000, 0.000000000000000, 4.635492590000000 ]displacements:- atom: 1 displacement: [ 0.0099999705744715, 0.0000000000000000, -0.0000242592189323 ] forces: - [ -0.0958339200000000, 0.0020924500000000, 0.0010493300000000 ] - 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