# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cde8b35f-8159-47d0-90b2-7137c0cbca5e/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 CrSiTe3 / R-3 (148) / materials id 3779](https://mdr.nims.go.jp/datasets/38d9d90a-bce2-419e-a0fb-8c7fcdf46d92) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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: - [ 3.342128773333336, 1.929578623333331, 6.283079256666659 ] # a - [ -3.342128496666663, 1.929579113333331, 6.283079256666659 ] # b - [ -0.000000276666663, -3.859157736666669, 6.283079256666659 ] # c points: - symbol: Si # 1 coordinates: [ 0.060623730000000, 0.060623740000002, 0.060623730000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.939376260000000, 0.939376260000003, 0.939376260000000 ] mass: 28.085500 - symbol: Cr # 3 coordinates: [ 0.666598000000000, 0.666598000000002, 0.666598000000000 ] mass: 51.996100 - symbol: Cr # 4 coordinates: [ 0.333402000000000, 0.333401990000002, 0.333402000000000 ] mass: 51.996100 - symbol: Te # 5 coordinates: [ 0.717077190000000, 0.455929870000002, 0.085748710000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.455929860000000, 0.085748720000002, 0.717077190000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.085748710000000, 0.717077200000002, 0.455929860000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.914251290000000, 0.282922810000003, 0.544070140000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.544070140000000, 0.914251290000003, 0.282922810000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.282922810000000, 0.544070140000003, 0.914251290000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.149605259332510, 0.086374622310841, 0.053052543142703 ] # a* - [ -0.149605246668853, 0.086374643761525, 0.053052543142704 ] # b* - [ -0.000000012663657, -0.172749266072367, 0.053052543142703 ] # c*unit_cell: lattice: - [ 6.684257270000000, -0.000000490000000, 0.000000000000000 ] # a - [ -3.342128220000000, 5.788736850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.849237769999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.727290400000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.939376260000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.060623740000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.272709600000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.393957070000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.606042930000000 ] mass: 28.085500 reduced_to: 2 - symbol: Cr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666598000000000 ] mass: 51.996100 reduced_to: 7 - symbol: Cr # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666735330000000 ] mass: 51.996100 reduced_to: 8 - symbol: Cr # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999931340000000 ] mass: 51.996100 reduced_to: 7 - symbol: Cr # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000068660000000 ] mass: 51.996100 reduced_to: 8 - symbol: Cr # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333264670000000 ] mass: 51.996100 reduced_to: 7 - symbol: Cr # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333402000000000 ] mass: 51.996100 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.964158600000000, 0.667169880000000, 0.752918590000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.703011270000000, 0.035841400000000, 0.752918590000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.332830120000000, 0.296988730000000, 0.752918590000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.000503210000000, 0.369677940000000, 0.913748080000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.630322060000000, 0.630825270000000, 0.913748080000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.369174730000000, 0.999496790000000, 0.913748080000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.630825270000000, 0.000503210000000, 0.086251920000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 20 coordinates: [ 0.369677940000000, 0.369174730000000, 0.086251920000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 21 coordinates: [ 0.999496790000000, 0.630322060000000, 0.086251920000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 22 coordinates: [ 0.667169880000000, 0.703011270000000, 0.247081410000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 23 coordinates: [ 0.296988730000000, 0.964158600000000, 0.247081410000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 24 coordinates: [ 0.035841400000000, 0.332830120000000, 0.247081410000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 25 coordinates: [ 0.297491940000000, 0.333836540000000, 0.419585260000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 26 coordinates: [ 0.036344610000000, 0.702508060000000, 0.419585260000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 27 coordinates: [ 0.666163460000000, 0.963655390000000, 0.419585260000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 28 coordinates: [ 0.333836540000000, 0.036344610000000, 0.580414740000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 29 coordinates: [ 0.963655390000000, 0.297491940000000, 0.580414740000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 30 coordinates: [ 0.702508060000000, 0.666163460000000, 0.580414740000000 ] mass: 127.600000 reduced_to: 18supercell: lattice: - [ 13.368514540000000, -0.000000980000000, 0.000000000000000 ] # a - [ -6.684256440000000, 11.577473700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.849237769999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.727290400000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.727290400000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.727290400000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.727290400000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.939376260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.939376260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.939376260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.939376260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.060623740000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.060623740000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.060623740000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.060623740000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.272709600000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.272709600000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.272709600000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.272709600000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.393957070000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.393957070000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.393957070000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.393957070000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.606042930000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.606042930000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.606042930000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.606042930000000 ] mass: 28.085500 reduced_to: 5 - symbol: Cr # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666598000000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666598000000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666598000000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666598000000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666735330000000 ] mass: 51.996100 reduced_to: 29 - symbol: Cr # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666735330000000 ] mass: 51.996100 reduced_to: 29 - symbol: Cr # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666735330000000 ] mass: 51.996100 reduced_to: 29 - symbol: Cr # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666735330000000 ] mass: 51.996100 reduced_to: 29 - symbol: Cr # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.999931340000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.999931340000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.999931340000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.999931340000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000068660000000 ] mass: 51.996100 reduced_to: 29 - symbol: Cr # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000068660000000 ] mass: 51.996100 reduced_to: 29 - symbol: Cr # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000068660000000 ] mass: 51.996100 reduced_to: 29 - symbol: Cr # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000068660000000 ] mass: 51.996100 reduced_to: 29 - symbol: Cr # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.333264670000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.333264670000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.333264670000000 ] mass: 51.996100 reduced_to: 25 - 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