# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02ebbc59-4b1a-4144-8939-6d34cccd2ee3/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 AgAsS / Pnma (62) / materials id 984714](https://mdr.nims.go.jp/datasets/5b19558e-6678-44f1-91ac-a30fb97e00a3) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.771292730000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.914617300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.878560500000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.667373850000000, 0.750000000000000, 0.441909340000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.167373850000000, 0.750000000000000, 0.058090660000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.832626150000000, 0.250000000000000, 0.941909340000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.332626150000000, 0.250000000000000, 0.558090660000000 ] mass: 107.868200 - symbol: As # 5 coordinates: [ 0.013372990000000, 0.750000000000000, 0.365272750000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.513372990000000, 0.750000000000000, 0.134727250000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.486627010000000, 0.250000000000000, 0.865272750000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.986627010000000, 0.250000000000000, 0.634727250000000 ] mass: 74.921600 - symbol: S # 9 coordinates: [ 0.341914210000000, 0.750000000000000, 0.297121690000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.841914210000000, 0.750000000000000, 0.202878310000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.158085790000000, 0.250000000000000, 0.797121690000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.658085790000000, 0.250000000000000, 0.702878310000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.084952436655613, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.255452812718117, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170109672257349 ] # c*unit_cell: lattice: - [ 11.771292730000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.914617300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.878560500000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.667373850000000, 0.750000000000000, 0.441909340000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.167373850000000, 0.750000000000000, 0.058090660000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.832626150000000, 0.250000000000000, 0.941909340000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.332626150000000, 0.250000000000000, 0.558090660000000 ] mass: 107.868200 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.013372990000000, 0.750000000000000, 0.365272750000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.513372990000000, 0.750000000000000, 0.134727250000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.486627010000000, 0.250000000000000, 0.865272750000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.986627010000000, 0.250000000000000, 0.634727250000000 ] mass: 74.921600 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.341914210000000, 0.750000000000000, 0.297121690000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.841914210000000, 0.750000000000000, 0.202878310000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.158085790000000, 0.250000000000000, 0.797121690000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.658085790000000, 0.250000000000000, 0.702878310000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 11.771292730000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.658469200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.757121000000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.667373850000000, 0.187500000000000, 0.220954670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.667373850000000, 0.437500000000000, 0.220954670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.667373850000000, 0.687500000000000, 0.220954670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.667373850000000, 0.937500000000000, 0.220954670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.667373850000000, 0.187500000000000, 0.720954670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.667373850000000, 0.437500000000000, 0.720954670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.667373850000000, 0.687500000000000, 0.720954670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.667373850000000, 0.937500000000000, 0.720954670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.167373850000000, 0.187500000000000, 0.029045330000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.167373850000000, 0.437500000000000, 0.029045330000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 11 coordinates: [ 0.167373850000000, 0.687500000000000, 0.029045330000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 12 coordinates: [ 0.167373850000000, 0.937500000000000, 0.029045330000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 13 coordinates: [ 0.167373850000000, 0.187500000000000, 0.529045330000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 14 coordinates: [ 0.167373850000000, 0.437500000000000, 0.529045330000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 15 coordinates: [ 0.167373850000000, 0.687500000000000, 0.529045330000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 16 coordinates: [ 0.167373850000000, 0.937500000000000, 0.529045330000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 17 coordinates: [ 0.832626150000000, 0.062500000000000, 0.470954670000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.832626150000000, 0.312500000000000, 0.470954670000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.832626150000000, 0.562500000000000, 0.470954670000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.832626150000000, 0.812500000000000, 0.470954670000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.832626150000000, 0.062500000000000, 0.970954670000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 22 coordinates: [ 0.832626150000000, 0.312500000000000, 0.970954670000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 23 coordinates: [ 0.832626150000000, 0.562500000000000, 0.970954670000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 24 coordinates: [ 0.832626150000000, 0.812500000000000, 0.970954670000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 25 coordinates: [ 0.332626150000000, 0.062500000000000, 0.279045330000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.332626150000000, 0.312500000000000, 0.279045330000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.332626150000000, 0.562500000000000, 0.279045330000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.332626150000000, 0.812500000000000, 0.279045330000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.332626150000000, 0.062500000000000, 0.779045330000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 30 coordinates: [ 0.332626150000000, 0.312500000000000, 0.779045330000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 31 coordinates: [ 0.332626150000000, 0.562500000000000, 0.779045330000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 32 coordinates: [ 0.332626150000000, 0.812500000000000, 0.779045330000000 ] mass: 107.868200 reduced_to: 25 - symbol: As # 33 coordinates: [ 0.013372990000000, 0.187500000000000, 0.182636375000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.013372990000000, 0.437500000000000, 0.182636375000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.013372990000000, 0.687500000000000, 0.182636375000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.013372990000000, 0.937500000000000, 0.182636375000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.013372990000000, 0.187500000000000, 0.682636375000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 38 coordinates: [ 0.013372990000000, 0.437500000000000, 0.682636375000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 39 coordinates: [ 0.013372990000000, 0.687500000000000, 0.682636375000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 40 coordinates: [ 0.013372990000000, 0.937500000000000, 0.682636375000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 41 coordinates: [ 0.513372990000000, 0.187500000000000, 0.067363625000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.513372990000000, 0.437500000000000, 0.067363625000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.513372990000000, 0.687500000000000, 0.067363625000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 44 coordinates: [ 0.513372990000000, 0.937500000000000, 0.067363625000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 45 coordinates: [ 0.513372990000000, 0.187500000000000, 0.567363625000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 46 coordinates: [ 0.513372990000000, 0.437500000000000, 0.567363625000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 47 coordinates: [ 0.513372990000000, 0.687500000000000, 0.567363625000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 48 coordinates: [ 0.513372990000000, 0.937500000000000, 0.567363625000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 49 coordinates: [ 0.486627010000000, 0.062500000000000, 0.432636375000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.486627010000000, 0.312500000000000, 0.432636375000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.486627010000000, 0.562500000000000, 0.432636375000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.486627010000000, 0.812500000000000, 0.432636375000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.486627010000000, 0.062500000000000, 0.932636375000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 54 coordinates: [ 0.486627010000000, 0.312500000000000, 0.932636375000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 55 coordinates: [ 0.486627010000000, 0.562500000000000, 0.932636375000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 56 coordinates: [ 0.486627010000000, 0.812500000000000, 0.932636375000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 57 coordinates: [ 0.986627010000000, 0.062500000000000, 0.317363625000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.986627010000000, 0.312500000000000, 0.317363625000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.986627010000000, 0.562500000000000, 0.317363625000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.986627010000000, 0.812500000000000, 0.317363625000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.986627010000000, 0.062500000000000, 0.817363625000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 62 coordinates: [ 0.986627010000000, 0.312500000000000, 0.817363625000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 63 coordinates: [ 0.986627010000000, 0.562500000000000, 0.817363625000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 64 coordinates: [ 0.986627010000000, 0.812500000000000, 0.817363625000000 ] mass: 74.921600 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.341914210000000, 0.187500000000000, 0.148560845000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.341914210000000, 0.437500000000000, 0.148560845000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.341914210000000, 0.687500000000000, 0.148560845000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.341914210000000, 0.937500000000000, 0.148560845000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.341914210000000, 0.187500000000000, 0.648560845000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.341914210000000, 0.437500000000000, 0.648560845000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.341914210000000, 0.687500000000000, 0.648560845000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.341914210000000, 0.937500000000000, 0.648560845000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.841914210000000, 0.187500000000000, 0.101439155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.841914210000000, 0.437500000000000, 0.101439155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.841914210000000, 0.687500000000000, 0.101439155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.841914210000000, 0.937500000000000, 0.101439155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.841914210000000, 0.187500000000000, 0.601439155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.841914210000000, 0.437500000000000, 0.601439155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.841914210000000, 0.687500000000000, 0.601439155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.841914210000000, 0.937500000000000, 0.601439155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.158085790000000, 0.062500000000000, 0.398560845000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.158085790000000, 0.312500000000000, 0.398560845000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.158085790000000, 0.562500000000000, 0.398560845000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.158085790000000, 0.812500000000000, 0.398560845000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.158085790000000, 0.062500000000000, 0.898560845000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.158085790000000, 0.312500000000000, 0.898560845000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.158085790000000, 0.562500000000000, 0.898560845000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.158085790000000, 0.812500000000000, 0.898560845000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.658085790000000, 0.062500000000000, 0.351439155000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.658085790000000, 0.312500000000000, 0.351439155000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.658085790000000, 0.562500000000000, 0.351439155000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.658085790000000, 0.812500000000000, 0.351439155000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.658085790000000, 0.062500000000000, 0.851439155000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.658085790000000, 0.312500000000000, 0.851439155000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.658085790000000, 0.562500000000000, 0.851439155000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.658085790000000, 0.812500000000000, 0.851439155000000 ] mass: 32.065000 reduced_to: 89born_effective_charge:- # 1 (Ag) - [ 2.066399430000000, 0.000000000000000, 0.485021940000000 ] - [ 0.000000000000000, 1.861651870000000, 0.000000000000000 ] - [ 0.230321720000000, 0.000000000000000, 1.137230860000000 ]- # 2 (Ag) - [ 2.066399430000000, 0.000000000000000, -0.485021940000000 ] - [ 0.000000000000000, 1.861651870000000, 0.000000000000000 ] - [ -0.230321720000000, 0.000000000000000, 1.137230860000000 ]- # 3 (Ag) - [ 2.066399430000000, 0.000000000000000, -0.485021940000000 ] - [ 0.000000000000000, 1.861651870000000, 0.000000000000000 ] - [ -0.230321720000000, 0.000000000000000, 1.137230860000000 ]- # 4 (Ag) - [ 2.066399430000000, 0.000000000000000, 0.485021940000000 ] - [ 0.000000000000000, 1.861651870000000, 0.000000000000000 ] - [ 0.230321720000000, 0.000000000000000, 1.137230860000000 ]- # 5 (As) - [ -0.423096910000000, 0.000000000000000, 0.931018480000000 ] - [ 0.000000000000000, -4.824487880000000, 0.000000000000000 ] - [ 1.182453780000000, 0.000000000000000, 1.417191600000000 ]- # 6 (As) - [ -0.423096910000000, 0.000000000000000, -0.931018480000000 ] - [ 0.000000000000000, -4.824487880000000, 0.000000000000000 ] - [ -1.182453780000000, 0.000000000000000, 1.417191600000000 ]- # 7 (As) - [ -0.423096910000000, 0.000000000000000, -0.931018480000000 ] - [ 0.000000000000000, -4.824487880000000, 0.000000000000000 ] - [ -1.182453780000000, 0.000000000000000, 1.417191600000000 ]- # 8 (As) - [ -0.423096910000000, 0.000000000000000, 0.931018480000000 ] - [ 0.000000000000000, -4.824487880000000, 0.000000000000000 ] - [ 1.182453780000000, 0.000000000000000, 1.417191600000000 ]- # 9 (S) - [ -1.643302520000000, 0.000000000000000, 0.872486700000000 ] - [ 0.000000000000000, 2.962836010000000, 0.000000000000000 ] - [ 0.440352730000000, 0.000000000000000, -2.554422460000000 ]- # 10 (S) - [ -1.643302520000000, 0.000000000000000, -0.872486700000000 ] - [ 0.000000000000000, 2.962836010000000, 0.000000000000000 ] - [ -0.440352730000000, 0.000000000000000, -2.554422460000000 ]- # 11 (S) - [ -1.643302520000000, 0.000000000000000, -0.872486700000000 ] - [ 0.000000000000000, 2.962836010000000, 0.000000000000000 ] - 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