# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c86921b2-d612-4462-89bb-01b92ae97fd6/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 AsI3 / R-3 (148) / materials id 23218](https://mdr.nims.go.jp/datasets/bf4b64a8-232c-4c19-99f0-bd701c48f3d9) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.540160903333336, 2.043912806666664, 6.711991713333326 ] # a - [ -3.540160866666663, 2.043912866666664, 6.711991713333326 ] # b - [ -0.000000036666663, -4.087825673333335, 6.711991713333326 ] # c points: - symbol: As # 1 coordinates: [ 0.168050980000000, 0.168050980000000, 0.168050980000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.831949020000000, 0.831949010000000, 0.831949020000000 ] mass: 74.921600 - symbol: I # 3 coordinates: [ 0.763307500000000, 0.419793530000000, 0.069509410000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.069509410000000, 0.763307500000000, 0.419793530000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.419793530000000, 0.069509410000000, 0.763307500000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.236692500000000, 0.580206470000000, 0.930490580000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.930490580000000, 0.236692500000001, 0.580206470000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.580206470000000, 0.930490580000001, 0.236692500000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.141236519663509, 0.081542941111491, 0.049662357697964 ] # a* - [ -0.141236518281488, 0.081542943645196, 0.049662357697965 ] # b* - [ -0.000000001382021, -0.163085884756687, 0.049662357697964 ] # c*unit_cell: lattice: - [ 7.080321770000000, -0.000000060000000, 0.000000000000000 ] # a - [ -3.540160830000000, 6.131738540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.135975139999999 ] # c points: - symbol: As # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168050980000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165282350000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.501384320000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.498615680000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834717650000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831949020000000 ] mass: 74.921600 reduced_to: 2 - symbol: I # 7 coordinates: [ 0.679104020000000, 0.014694070000000, 0.084203480000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.985305930000000, 0.664409950000000, 0.084203480000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.335590050000000, 0.320895980000000, 0.084203480000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.987562650000000, 0.318639270000000, 0.249129850000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.681360730000000, 0.668923380000000, 0.249129850000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.331076620000000, 0.012437350000000, 0.249129850000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.345770680000000, 0.348027400000000, 0.417536810000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 14 coordinates: [ 0.651972600000000, 0.997743290000000, 0.417536810000000 ] mass: 126.904470 reduced_to: 8 - 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symbol: I # 24 coordinates: [ 0.664409950000000, 0.679104020000000, 0.915796520000000 ] mass: 126.904470 reduced_to: 12supercell: lattice: - [ 14.160643540000001, -0.000000120000000, 0.000000000000000 ] # a - [ -7.080321660000000, 12.263477079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.135975139999999 ] # c points: - symbol: As # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168050980000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.168050980000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.168050980000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.168050980000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.165282350000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.165282350000000 ] mass: 74.921600 reduced_to: 5 - 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symbol: I # 88 coordinates: [ 0.660447990000000, 0.992652965000000, 0.915796520000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 89 coordinates: [ 0.007347035000000, 0.167795025000000, 0.915796520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 90 coordinates: [ 0.507347035000000, 0.167795025000000, 0.915796520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 91 coordinates: [ 0.007347035000000, 0.667795025000000, 0.915796520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 92 coordinates: [ 0.507347035000000, 0.667795025000000, 0.915796520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 93 coordinates: [ 0.332204975000000, 0.339552010000000, 0.915796520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 94 coordinates: [ 0.832204975000000, 0.339552010000000, 0.915796520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 95 coordinates: [ 0.332204975000000, 0.839552010000000, 0.915796520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 96 coordinates: [ 0.832204975000000, 0.839552010000000, 0.915796520000000 ] mass: 126.904470 reduced_to: 45born_effective_charge:- # 1 (As) - [ 5.670576080000000, -0.011750130000000, 0.000000000000000 ] - [ 0.011750130000000, 5.670576080000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.397966500000000 ]- # 2 (As) - [ 5.670576080000000, -0.011750130000000, 0.000000000000001 ] - [ 0.011750130000000, 5.670576080000000, 0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, 2.397966500000000 ]- # 3 (I) - [ -2.347717830000000, 0.834110480000000, -0.469748930000000 ] - [ 0.826277060000000, -1.432666220000000, -0.724147570000000 ] - [ -0.291069280000000, -0.427759310000000, -0.799322170000000 ]- # 4 (I) - [ -0.942460227608098, -0.014951202939078, 0.862004655909281 ] - [ -0.022784627042467, -2.837923822391902, -0.044740722740714 ] - [ 0.515985069631737, -0.038193735155297, -0.799322170000001 ]- # 5 (I) - [ -2.380398017386079, -0.807409142423846, -0.392255725909281 ] - [ -0.815242567632122, -1.399986032613922, 0.768888292740713 ] - [ -0.224915789631735, 0.465953045155296, -0.799322170000000 ]- # 6 (I) - [ -2.347717830000000, 0.834110480000000, -0.469748930000000 ] - [ 0.826277060000000, -1.432666220000000, -0.724147569999999 ] - [ -0.291069280000000, -0.427759310000000, -0.799322170000000 ]- # 7 (I) - [ -0.942460227608098, -0.014951202939078, 0.862004655909281 ] - [ -0.022784627042467, -2.837923822391902, -0.044740722740714 ] - [ 0.515985069631737, -0.038193735155297, -0.799322170000001 ]- # 8 (I) - [ -2.380398017386079, -0.807409142423846, -0.392255725909281 ] - [ -0.815242567632122, -1.399986032613922, 0.768888292740713 ] - [ -0.224915789631735, 0.465953045155296, -0.799322170000000 ]dielectric_constant: - [ 9.369628710000001, 0.000001970000000, 0.000000000000000 ] - [ -0.000001970000000, 9.369628710000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.610528480000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000847419, 0.0000000000000000 ] forces: - [ -0.0539204000000000, -0.0000711900000000, 0.0003516800000000 ] - [ 0.0056810700000000, 0.0000162000000000, -0.0004199500000000 ] - 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