# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8c14a8e-f898-4010-8e67-71501958f736/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 InTeClO3 / P2_1/c (14) / materials id 557992](https://mdr.nims.go.jp/datasets/9e43a6d6-0f54-47d0-9e10-d191f186cf9b) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.382985170000000, 0.000000000000000, -0.079665270000000 ] # a - [ 0.000000000000000, 6.869563150000000, 0.000000000000000 ] # b - 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symbol: O # 75 coordinates: [ 0.311743750000000, 0.278440480000000, 0.577568850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.311743750000000, 0.778440480000000, 0.577568850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.684795720000000, 0.221519290000000, 0.130297540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.684795720000000, 0.721519290000000, 0.130297540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.684795720000000, 0.221519290000000, 0.630297540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.684795720000000, 0.721519290000000, 0.630297540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.471746120000000, 0.142346165000000, 0.246074925000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.471746120000000, 0.642346165000000, 0.246074925000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.471746120000000, 0.142346165000000, 0.746074925000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.471746120000000, 0.642346165000000, 0.746074925000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.528253880000000, 0.392346165000000, 0.003925075000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.528253880000000, 0.892346165000000, 0.003925075000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.528253880000000, 0.392346165000000, 0.503925075000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.528253880000000, 0.892346165000000, 0.503925075000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.528253880000000, 0.357653835000000, 0.253925075000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.528253880000000, 0.857653835000000, 0.253925075000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.528253880000000, 0.357653835000000, 0.753925075000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.528253880000000, 0.857653835000000, 0.753925075000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.684795720000000, 0.028480710000000, 0.380297540000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.684795720000000, 0.528480710000000, 0.380297540000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.684795720000000, 0.028480710000000, 0.880297540000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.684795720000000, 0.528480710000000, 0.880297540000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (In) - [ 3.161976590000000, 0.131455110000000, -0.111322650000000 ] - [ 0.073642310000000, 3.934266340000000, -0.334824170000000 ] - [ -0.091746480000000, -0.387972920000000, 3.640540240000000 ]- # 2 (In) - [ 3.161976590000000, 0.131455110000000, -0.111322650000000 ] - [ 0.073642310000000, 3.934266340000000, -0.334824170000000 ] - [ -0.091746480000000, -0.387972920000000, 3.640540240000001 ]- # 3 (In) - [ 3.161976590000000, -0.131455110000000, -0.111322650000000 ] - [ -0.073642310000000, 3.934266340000000, 0.334824170000000 ] - [ -0.091746480000000, 0.387972920000000, 3.640540240000001 ]- # 4 (In) - [ 3.161976590000000, -0.131455110000000, -0.111322650000000 ] - [ -0.073642310000000, 3.934266340000000, 0.334824170000000 ] - [ -0.091746480000000, 0.387972920000000, 3.640540240000001 ]- # 5 (Te) - [ 3.169181630000000, 0.331626090000000, -0.677262410000000 ] - [ 0.075930000000000, 3.294324580000000, 0.021889220000000 ] - [ -0.700612280000000, 0.072801120000000, 6.264814220000001 ]- # 6 (Te) - [ 3.169181630000000, -0.331626090000000, -0.677262410000000 ] - [ -0.075930000000000, 3.294324580000000, -0.021889220000000 ] - [ -0.700612280000000, -0.072801120000000, 6.264814220000002 ]- # 7 (Te) - [ 3.169181630000000, -0.331626090000000, -0.677262410000000 ] - [ -0.075930000000000, 3.294324580000000, -0.021889220000000 ] - [ -0.700612280000000, -0.072801120000000, 6.264814220000002 ]- # 8 (Te) - [ 3.169181630000000, 0.331626090000000, -0.677262410000000 ] - [ 0.075930000000000, 3.294324580000000, 0.021889220000000 ] - [ -0.700612280000000, 0.072801120000000, 6.264814220000002 ]- # 9 (Cl) - [ -1.523416870000000, 0.025610010000000, -0.063715280000000 ] - [ 0.094340500000000, -0.805999610000000, 0.029307200000000 ] - [ -0.030605040000000, 0.014563090000000, -1.564759950000000 ]- # 10 (Cl) - [ -1.523416870000000, 0.025610010000000, -0.063715280000000 ] - [ 0.094340500000000, -0.805999610000000, 0.029307200000000 ] - [ -0.030605040000000, 0.014563090000000, -1.564759950000000 ]- # 11 (Cl) - [ -1.523416870000000, -0.025610010000000, -0.063715280000000 ] - [ -0.094340500000000, -0.805999610000000, -0.029307200000000 ] - [ -0.030605040000000, -0.014563090000000, -1.564759950000000 ]- # 12 (Cl) - [ -1.523416870000000, -0.025610010000000, -0.063715280000000 ] - [ -0.094340500000000, -0.805999610000000, -0.029307200000000 ] - [ -0.030605040000000, -0.014563090000000, -1.564759950000000 ]- # 13 (O) - [ -2.721022450000000, -0.083613370000000, -0.180365870000000 ] - [ -0.433208390000000, -1.181609660000000, -0.103473420000000 ] - 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[ 0.368754810000000, -0.660671590000000, -3.153725410000001 ]- # 19 (O) - [ -1.030579620000000, -0.305178940000000, 0.771545780000000 ] - [ 0.068816270000000, -2.623516650000000, 0.401436840000000 ] - [ 0.368754810000000, 0.660671590000000, -3.153725410000001 ]- # 20 (O) - [ -1.056139280000000, 0.015108650000000, 0.261120420000000 ] - [ 0.256736380000000, -2.617464990000000, -0.327626980000000 ] - [ 0.677407680000000, -0.713852410000000, -3.183284890000001 ]- # 21 (O) - [ -2.721022450000000, 0.083613370000000, -0.180365870000000 ] - [ 0.433208390000000, -1.181609660000000, 0.103473420000000 ] - [ -0.223198670000000, 0.019781360000000, -2.003584200000000 ]- # 22 (O) - [ -2.721022450000000, -0.083613370000000, -0.180365870000000 ] - [ -0.433208390000000, -1.181609660000000, -0.103473420000000 ] - [ -0.223198670000000, -0.019781360000000, -2.003584200000000 ]- # 23 (O) - [ -2.721022450000000, 0.083613370000000, -0.180365870000000 ] - [ 0.433208390000000, -1.181609660000000, 0.103473420000000 ] - 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