# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae4f05f5-7104-4f68-8ac0-4418363e04f5/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 Ca(LuS2)2 / Pnma (62) / materials id 505362](https://mdr.nims.go.jp/datasets/4bc869bb-a6f8-414d-9ef3-2c7dfd1559e0) ## 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, 1 ]primitive_cell: lattice: - [ 12.582813509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.786760380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.782871220000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.367845720000000, 0.250000000000000, 0.083641840000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.632154280000000, 0.750000000000000, 0.916358160000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.867845720000000, 0.250000000000000, 0.416358160000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.132154280000000, 0.750000000000000, 0.583641840000000 ] mass: 40.078000 - symbol: Lu # 5 coordinates: [ 0.105623880000000, 0.250000000000000, 0.916169320000000 ] mass: 174.966800 - symbol: Lu # 6 coordinates: [ 0.894376120000000, 0.750000000000000, 0.083830680000000 ] mass: 174.966800 - symbol: Lu # 7 coordinates: [ 0.605623880000000, 0.250000000000000, 0.583830680000000 ] mass: 174.966800 - symbol: Lu # 8 coordinates: [ 0.394376120000000, 0.750000000000000, 0.416169320000000 ] mass: 174.966800 - symbol: Lu # 9 coordinates: [ 0.147751660000000, 0.250000000000000, 0.298657920000000 ] mass: 174.966800 - symbol: Lu # 10 coordinates: [ 0.852248340000000, 0.750000000000000, 0.701342080000000 ] mass: 174.966800 - symbol: Lu # 11 coordinates: [ 0.647751660000000, 0.250000000000000, 0.201342080000000 ] mass: 174.966800 - symbol: Lu # 12 coordinates: [ 0.352248340000000, 0.750000000000000, 0.798657920000000 ] mass: 174.966800 - symbol: S # 13 coordinates: [ 0.217000400000000, 0.250000000000000, 0.737871180000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.782999600000000, 0.750000000000000, 0.262128820000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.717000400000000, 0.250000000000000, 0.762128820000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.282999600000000, 0.750000000000000, 0.237871180000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.259698510000000, 0.250000000000000, 0.473959380000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.740301490000000, 0.750000000000000, 0.526040620000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.759698510000000, 0.250000000000000, 0.026040620000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.240301490000000, 0.750000000000000, 0.973959380000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.469209040000000, 0.250000000000000, 0.881728650000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.530790960000000, 0.750000000000000, 0.118271350000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.969209040000000, 0.250000000000000, 0.618271350000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.030790960000000, 0.750000000000000, 0.381728650000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.036090900000000, 0.250000000000000, 0.118011820000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.963909100000000, 0.750000000000000, 0.881988180000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.536090900000000, 0.250000000000000, 0.381988180000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.463909100000000, 0.750000000000000, 0.618011820000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.079473481761870, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.264077971577383, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078229685865520 ] # c*unit_cell: lattice: - [ 12.582813509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.786760380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.782871220000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.367845720000000, 0.250000000000000, 0.083641840000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.632154280000000, 0.750000000000000, 0.916358160000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.867845720000000, 0.250000000000000, 0.416358160000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.132154280000000, 0.750000000000000, 0.583641840000000 ] mass: 40.078000 reduced_to: 4 - symbol: Lu # 5 coordinates: [ 0.105623880000000, 0.250000000000000, 0.916169320000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 6 coordinates: [ 0.894376120000000, 0.750000000000000, 0.083830680000000 ] mass: 174.966800 reduced_to: 6 - symbol: Lu # 7 coordinates: [ 0.605623880000000, 0.250000000000000, 0.583830680000000 ] mass: 174.966800 reduced_to: 7 - symbol: Lu # 8 coordinates: [ 0.394376120000000, 0.750000000000000, 0.416169320000000 ] mass: 174.966800 reduced_to: 8 - symbol: Lu # 9 coordinates: [ 0.147751660000000, 0.250000000000000, 0.298657920000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 10 coordinates: [ 0.852248340000000, 0.750000000000000, 0.701342080000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 11 coordinates: [ 0.647751660000000, 0.250000000000000, 0.201342080000000 ] mass: 174.966800 reduced_to: 11 - symbol: Lu # 12 coordinates: [ 0.352248340000000, 0.750000000000000, 0.798657920000000 ] mass: 174.966800 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.217000400000000, 0.250000000000000, 0.737871180000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.782999600000000, 0.750000000000000, 0.262128820000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.717000400000000, 0.250000000000000, 0.762128820000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.282999600000000, 0.750000000000000, 0.237871180000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.259698510000000, 0.250000000000000, 0.473959380000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.740301490000000, 0.750000000000000, 0.526040620000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.759698510000000, 0.250000000000000, 0.026040620000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.240301490000000, 0.750000000000000, 0.973959380000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.469209040000000, 0.250000000000000, 0.881728650000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.530790960000000, 0.750000000000000, 0.118271350000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.969209040000000, 0.250000000000000, 0.618271350000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.030790960000000, 0.750000000000000, 0.381728650000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.036090900000000, 0.250000000000000, 0.118011820000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.963909100000000, 0.750000000000000, 0.881988180000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.536090900000000, 0.250000000000000, 0.381988180000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.463909100000000, 0.750000000000000, 0.618011820000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 12.582813509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.147041520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.782871220000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.367845720000000, 0.062500000000000, 0.083641840000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.367845720000000, 0.312500000000000, 0.083641840000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.367845720000000, 0.562500000000000, 0.083641840000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.367845720000000, 0.812500000000000, 0.083641840000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.632154280000000, 0.187500000000000, 0.916358160000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.632154280000000, 0.437500000000000, 0.916358160000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.632154280000000, 0.687500000000000, 0.916358160000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.632154280000000, 0.937500000000000, 0.916358160000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.867845720000000, 0.062500000000000, 0.416358160000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.867845720000000, 0.312500000000000, 0.416358160000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.867845720000000, 0.562500000000000, 0.416358160000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.867845720000000, 0.812500000000000, 0.416358160000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.132154280000000, 0.187500000000000, 0.583641840000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.132154280000000, 0.437500000000000, 0.583641840000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.132154280000000, 0.687500000000000, 0.583641840000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.132154280000000, 0.937500000000000, 0.583641840000000 ] mass: 40.078000 reduced_to: 13 - symbol: Lu # 17 coordinates: [ 0.105623880000000, 0.062500000000000, 0.916169320000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 18 coordinates: [ 0.105623880000000, 0.312500000000000, 0.916169320000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 19 coordinates: [ 0.105623880000000, 0.562500000000000, 0.916169320000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 20 coordinates: [ 0.105623880000000, 0.812500000000000, 0.916169320000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 21 coordinates: [ 0.894376120000000, 0.187500000000000, 0.083830680000000 ] mass: 174.966800 reduced_to: 21 - symbol: Lu # 22 coordinates: [ 0.894376120000000, 0.437500000000000, 0.083830680000000 ] mass: 174.966800 reduced_to: 21 - symbol: Lu # 23 coordinates: [ 0.894376120000000, 0.687500000000000, 0.083830680000000 ] mass: 174.966800 reduced_to: 21 - symbol: Lu # 24 coordinates: [ 0.894376120000000, 0.937500000000000, 0.083830680000000 ] mass: 174.966800 reduced_to: 21 - symbol: Lu # 25 coordinates: [ 0.605623880000000, 0.062500000000000, 0.583830680000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 26 coordinates: [ 0.605623880000000, 0.312500000000000, 0.583830680000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 27 coordinates: [ 0.605623880000000, 0.562500000000000, 0.583830680000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 28 coordinates: [ 0.605623880000000, 0.812500000000000, 0.583830680000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 29 coordinates: [ 0.394376120000000, 0.187500000000000, 0.416169320000000 ] mass: 174.966800 reduced_to: 29 - symbol: Lu # 30 coordinates: [ 0.394376120000000, 0.437500000000000, 0.416169320000000 ] mass: 174.966800 reduced_to: 29 - symbol: Lu # 31 coordinates: [ 0.394376120000000, 0.687500000000000, 0.416169320000000 ] mass: 174.966800 reduced_to: 29 - symbol: Lu # 32 coordinates: [ 0.394376120000000, 0.937500000000000, 0.416169320000000 ] mass: 174.966800 reduced_to: 29 - symbol: Lu # 33 coordinates: [ 0.147751660000000, 0.062500000000000, 0.298657920000000 ] mass: 174.966800 reduced_to: 33 - symbol: Lu # 34 coordinates: [ 0.147751660000000, 0.312500000000000, 0.298657920000000 ] mass: 174.966800 reduced_to: 33 - symbol: Lu # 35 coordinates: [ 0.147751660000000, 0.562500000000000, 0.298657920000000 ] mass: 174.966800 reduced_to: 33 - symbol: Lu # 36 coordinates: [ 0.147751660000000, 0.812500000000000, 0.298657920000000 ] mass: 174.966800 reduced_to: 33 - symbol: Lu # 37 coordinates: [ 0.852248340000000, 0.187500000000000, 0.701342080000000 ] mass: 174.966800 reduced_to: 37 - symbol: Lu # 38 coordinates: [ 0.852248340000000, 0.437500000000000, 0.701342080000000 ] mass: 174.966800 reduced_to: 37 - symbol: Lu # 39 coordinates: [ 0.852248340000000, 0.687500000000000, 0.701342080000000 ] mass: 174.966800 reduced_to: 37 - symbol: Lu # 40 coordinates: [ 0.852248340000000, 0.937500000000000, 0.701342080000000 ] mass: 174.966800 reduced_to: 37 - symbol: Lu # 41 coordinates: [ 0.647751660000000, 0.062500000000000, 0.201342080000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 42 coordinates: [ 0.647751660000000, 0.312500000000000, 0.201342080000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 43 coordinates: [ 0.647751660000000, 0.562500000000000, 0.201342080000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 44 coordinates: [ 0.647751660000000, 0.812500000000000, 0.201342080000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 45 coordinates: [ 0.352248340000000, 0.187500000000000, 0.798657920000000 ] mass: 174.966800 reduced_to: 45 - symbol: Lu # 46 coordinates: [ 0.352248340000000, 0.437500000000000, 0.798657920000000 ] mass: 174.966800 reduced_to: 45 - symbol: Lu # 47 coordinates: [ 0.352248340000000, 0.687500000000000, 0.798657920000000 ] mass: 174.966800 reduced_to: 45 - symbol: Lu # 48 coordinates: [ 0.352248340000000, 0.937500000000000, 0.798657920000000 ] mass: 174.966800 reduced_to: 45 - 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symbol: S # 67 coordinates: [ 0.259698510000000, 0.562500000000000, 0.473959380000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.259698510000000, 0.812500000000000, 0.473959380000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.740301490000000, 0.187500000000000, 0.526040620000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.740301490000000, 0.437500000000000, 0.526040620000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.740301490000000, 0.687500000000000, 0.526040620000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.740301490000000, 0.937500000000000, 0.526040620000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.759698510000000, 0.062500000000000, 0.026040620000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.759698510000000, 0.312500000000000, 0.026040620000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.759698510000000, 0.562500000000000, 0.026040620000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.759698510000000, 0.812500000000000, 0.026040620000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.240301490000000, 0.187500000000000, 0.973959380000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.240301490000000, 0.437500000000000, 0.973959380000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.240301490000000, 0.687500000000000, 0.973959380000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.240301490000000, 0.937500000000000, 0.973959380000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.469209040000000, 0.062500000000000, 0.881728650000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.469209040000000, 0.312500000000000, 0.881728650000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.469209040000000, 0.562500000000000, 0.881728650000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.469209040000000, 0.812500000000000, 0.881728650000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.530790960000000, 0.187500000000000, 0.118271350000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.530790960000000, 0.437500000000000, 0.118271350000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.530790960000000, 0.687500000000000, 0.118271350000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.530790960000000, 0.937500000000000, 0.118271350000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.969209040000000, 0.062500000000000, 0.618271350000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.969209040000000, 0.312500000000000, 0.618271350000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.969209040000000, 0.562500000000000, 0.618271350000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.969209040000000, 0.812500000000000, 0.618271350000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.030790960000000, 0.187500000000000, 0.381728650000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.030790960000000, 0.437500000000000, 0.381728650000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.030790960000000, 0.687500000000000, 0.381728650000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.030790960000000, 0.937500000000000, 0.381728650000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.036090900000000, 0.062500000000000, 0.118011820000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.036090900000000, 0.312500000000000, 0.118011820000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.036090900000000, 0.562500000000000, 0.118011820000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.036090900000000, 0.812500000000000, 0.118011820000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.963909100000000, 0.187500000000000, 0.881988180000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.963909100000000, 0.437500000000000, 0.881988180000000 ] mass: 32.065000 reduced_to: 101 - 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