# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58f72c5d-a9f7-4931-b456-91969a5b3415/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 AsSe6IF6 / P2/c (13) / materials id 23569](https://mdr.nims.go.jp/datasets/07832818-03dd-47ce-b1a3-d6696b2dfc0c) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.242416300000000, 0.000000000000000, 0.051939200000000 ] # a - [ 0.000000000000000, 6.798327590000000, 0.000000000000000 ] # b - 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symbol: Se # 103 coordinates: [ 0.280199365000000, 0.616218960000000, 0.617001530000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.780199365000000, 0.616218960000000, 0.617001530000000 ] mass: 78.960000 reduced_to: 101 - symbol: I # 105 coordinates: [ 0.250000000000000, 0.133047475000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.750000000000000, 0.133047475000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.250000000000000, 0.633047475000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.750000000000000, 0.633047475000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.250000000000000, 0.366952525000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.750000000000000, 0.366952525000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.250000000000000, 0.866952525000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.750000000000000, 0.866952525000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 109born_effective_charge:- # 1 (F) - [ -1.583485800000000, -0.517456830000000, 0.395089930000000 ] - [ -0.482540070000000, -1.130453210000000, 0.340477580000000 ] - [ 0.223269570000000, 0.137733910000000, -0.886830090000000 ]- # 2 (F) - [ -1.583485800000000, 0.517456830000000, 0.395089930000000 ] - [ 0.482540070000000, -1.130453210000000, -0.340477580000000 ] - [ 0.223269570000000, -0.137733910000000, -0.886830090000000 ]- # 3 (F) - [ -1.583485800000000, -0.517456830000000, 0.395089930000000 ] - [ -0.482540070000000, -1.130453210000000, 0.340477580000000 ] - [ 0.223269570000000, 0.137733910000000, -0.886830090000000 ]- # 4 (F) - [ -1.583485800000000, 0.517456830000000, 0.395089930000000 ] - [ 0.482540070000000, -1.130453210000000, -0.340477580000000 ] - [ 0.223269570000000, -0.137733910000000, -0.886830090000000 ]- # 5 (F) - [ -1.328971420000000, 0.255924810000000, -0.323260340000000 ] - [ 0.260420840000000, -0.903227380000000, 0.299849150000000 ] - [ -0.432781910000000, 0.211138850000000, -1.321124250000000 ]- # 6 (F) - [ -1.328971420000000, -0.255924810000000, -0.323260340000000 ] - [ -0.260420840000000, -0.903227380000000, -0.299849150000000 ] - [ -0.432781910000000, -0.211138850000000, -1.321124250000000 ]- # 7 (F) - [ -1.328971420000000, 0.255924810000000, -0.323260340000000 ] - [ 0.260420840000000, -0.903227380000000, 0.299849150000000 ] - [ -0.432781910000000, 0.211138850000000, -1.321124250000000 ]- # 8 (F) - [ -1.328971420000000, -0.255924810000000, -0.323260340000000 ] - [ -0.260420840000000, -0.903227380000000, -0.299849150000000 ] - [ -0.432781910000000, -0.211138850000000, -1.321124250000000 ]- # 9 (F) - [ -0.964125650000000, -0.156025150000000, -0.207975170000000 ] - [ -0.048307230000000, -1.178610370000000, -0.410891360000000 ] - [ -0.115845540000000, -0.513570330000000, -1.195936030000000 ]- # 10 (F) - [ -0.964125650000000, 0.156025150000000, -0.207975170000000 ] - [ 0.048307230000000, -1.178610370000000, 0.410891360000000 ] - [ -0.115845540000000, 0.513570330000000, -1.195936030000000 ]- # 11 (F) - [ -0.964125650000000, -0.156025150000000, -0.207975170000000 ] - [ -0.048307230000000, -1.178610370000000, -0.410891360000000 ] - [ -0.115845540000000, -0.513570330000000, -1.195936030000000 ]- # 12 (F) - [ -0.964125650000000, 0.156025150000000, -0.207975170000000 ] - [ 0.048307230000000, -1.178610370000000, 0.410891360000000 ] - [ -0.115845540000000, 0.513570330000000, -1.195936030000000 ]- # 13 (As) - [ 5.511244980000000, -0.343365970000000, 0.059134180000000 ] - [ -0.186501420000000, 4.510437410000000, 0.438180570000000 ] - [ 0.476240300000000, -0.421570740000000, 4.576343540000000 ]- # 14 (As) - [ 5.511244980000000, 0.343365970000000, 0.059134180000000 ] - [ 0.186501420000000, 4.510437410000000, -0.438180570000000 ] - [ 0.476240300000000, 0.421570740000000, 4.576343540000000 ]- # 15 (Se) - [ -0.528110720000000, -0.002645310000000, 0.567256140000000 ] - [ 0.590095360000000, 1.224665340000000, 0.062413820000000 ] - [ 1.061961430000000, 0.226179160000000, -0.288139010000000 ]- # 16 (Se) - [ 0.175372040000000, -0.360062150000000, -0.236445010000000 ] - [ 0.217095640000000, -0.543404050000000, 0.140467730000000 ] - [ 0.356869570000000, 0.038712020000000, 0.732181100000000 ]- # 17 (Se) - [ 0.175372040000000, 0.360062150000000, -0.236445010000000 ] - [ -0.217095640000000, -0.543404050000000, -0.140467730000000 ] - [ 0.356869570000000, -0.038712020000000, 0.732181100000000 ]- # 18 (Se) - [ 0.175372040000000, -0.360062150000000, -0.236445010000000 ] - [ 0.217095640000000, -0.543404050000000, 0.140467730000000 ] - [ 0.356869570000000, 0.038712020000000, 0.732181100000000 ]- # 19 (Se) - [ -0.528110720000000, 0.002645310000000, 0.567256140000000 ] - [ -0.590095360000000, 1.224665340000000, -0.062413820000000 ] - [ 1.061961430000000, -0.226179160000000, -0.288139010000000 ]- # 20 (Se) - [ -0.528110720000000, -0.002645310000000, 0.567256140000000 ] - [ 0.590095360000000, 1.224665340000000, 0.062413820000000 ] - [ 1.061961430000000, 0.226179160000000, -0.288139010000000 ]- # 21 (Se) - [ -0.528110720000000, 0.002645310000000, 0.567256140000000 ] - [ -0.590095360000000, 1.224665340000000, -0.062413820000000 ] - [ 1.061961430000000, -0.226179160000000, -0.288139010000000 ]- # 22 (Se) - [ 0.436213640000000, 0.630739560000000, 0.324304980000000 ] - [ -0.523219900000000, 0.403030440000000, -0.205912390000000 ] - [ -0.060531760000000, -0.199104880000000, -0.078462850000000 ]- # 23 (Se) - [ 0.436213640000000, -0.630739560000000, 0.324304980000000 ] - [ 0.523219900000000, 0.403030440000000, 0.205912390000000 ] - [ -0.060531760000000, 0.199104880000000, -0.078462850000000 ]- # 24 (Se) - [ 0.436213640000000, 0.630739560000000, 0.324304980000000 ] - [ -0.523219900000000, 0.403030440000000, -0.205912390000000 ] - [ -0.060531760000000, -0.199104880000000, -0.078462850000000 ]- # 25 (Se) - [ 0.436213640000000, -0.630739560000000, 0.324304980000000 ] - [ 0.523219900000000, 0.403030440000000, 0.205912390000000 ] - [ -0.060531760000000, 0.199104880000000, -0.078462850000000 ]- # 26 (Se) - [ 0.175372040000000, 0.360062150000000, -0.236445010000000 ] - [ -0.217095640000000, -0.543404050000000, -0.140467730000000 ] - [ 0.356869570000000, -0.038712020000000, 0.732181100000000 ]- # 27 (I) - [ 2.074970820000000, 0.000000000000000, -1.097075230000000 ] - [ 0.000000000000000, -0.254438980000000, 0.000000000000000 ] - [ -2.542123039999999, 0.000000000000000, 1.500278690000000 ]- # 28 (I) - [ 2.074970820000000, 0.000000000000000, -1.097075230000000 ] - [ 0.000000000000000, -0.254438980000000, 0.000000000000000 ] - [ -2.542123039999999, 0.000000000000000, 1.500278690000000 ]dielectric_constant: - [ 4.554901780000000, 0.000000000000000, -1.216338660000000 ] - [ 0.000000000000000, 6.408212550000000, 0.000000000000000 ] - [ -1.216336630000000, 0.000000000000000, 5.532808510000000 ]displacements:- atom: 1 displacement: [ 0.0099998421010734, 0.0000000000000000, 0.0000561956724300 ] forces: - 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