# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/261819a9-1666-467f-8c06-cbf01445d243/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 NaHoGeO4 / Pnma (62) / materials id 18334](https://mdr.nims.go.jp/datasets/ea04c3c2-2574-47e7-955b-1ac7b494f016) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.367889820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.391064910000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.324799570000000, 0.040854040000000, 0.707428640000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.824799570000000, 0.459145960000000, 0.792571360000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.675200430000000, 0.540854040000000, 0.292571360000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.611508370000000, 0.750000000000000, 0.776200050000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.888491630000000, 0.250000000000000, 0.276200050000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.388491630000000, 0.250000000000000, 0.223799950000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.111508370000000, 0.750000000000000, 0.723799950000000 ] mass: 15.999400 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - 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symbol: O # 57 coordinates: [ 0.388491630000000, 0.125000000000000, 0.111899975000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.388491630000000, 0.625000000000000, 0.111899975000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.388491630000000, 0.125000000000000, 0.611899975000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.388491630000000, 0.625000000000000, 0.611899975000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.111508370000000, 0.375000000000000, 0.361899975000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.111508370000000, 0.875000000000000, 0.361899975000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.111508370000000, 0.375000000000000, 0.861899975000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.111508370000000, 0.875000000000000, 0.861899975000000 ] mass: 15.999400 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 77 - symbol: Ge # 81 coordinates: [ 0.097868050000000, 0.375000000000000, 0.026064310000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.097868050000000, 0.875000000000000, 0.026064310000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.097868050000000, 0.375000000000000, 0.526064310000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.097868050000000, 0.875000000000000, 0.526064310000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 85 coordinates: [ 0.402131950000000, 0.125000000000000, 0.276064310000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 86 coordinates: [ 0.402131950000000, 0.625000000000000, 0.276064310000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 87 coordinates: [ 0.402131950000000, 0.125000000000000, 0.776064310000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 88 coordinates: [ 0.402131950000000, 0.625000000000000, 0.776064310000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 89 coordinates: [ 0.902131950000000, 0.125000000000000, 0.473935690000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 90 coordinates: [ 0.902131950000000, 0.625000000000000, 0.473935690000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 91 coordinates: [ 0.902131950000000, 0.125000000000000, 0.973935690000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 92 coordinates: [ 0.902131950000000, 0.625000000000000, 0.973935690000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 93 coordinates: [ 0.597868050000000, 0.375000000000000, 0.223935690000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 94 coordinates: [ 0.597868050000000, 0.875000000000000, 0.223935690000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 95 coordinates: [ 0.597868050000000, 0.375000000000000, 0.723935690000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 96 coordinates: [ 0.597868050000000, 0.875000000000000, 0.723935690000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ho # 97 coordinates: [ 0.777165840000000, 0.375000000000000, 0.003478465000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 98 coordinates: [ 0.777165840000000, 0.875000000000000, 0.003478465000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 99 coordinates: [ 0.777165840000000, 0.375000000000000, 0.503478465000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 100 coordinates: [ 0.777165840000000, 0.875000000000000, 0.503478465000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 101 coordinates: [ 0.722834160000000, 0.125000000000000, 0.253478465000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 102 coordinates: [ 0.722834160000000, 0.625000000000000, 0.253478465000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 103 coordinates: [ 0.722834160000000, 0.125000000000000, 0.753478465000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 104 coordinates: [ 0.722834160000000, 0.625000000000000, 0.753478465000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 105 coordinates: [ 0.222834160000000, 0.125000000000000, 0.496521535000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 106 coordinates: [ 0.222834160000000, 0.625000000000000, 0.496521535000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 107 coordinates: [ 0.222834160000000, 0.125000000000000, 0.996521535000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 108 coordinates: [ 0.222834160000000, 0.625000000000000, 0.996521535000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 109 coordinates: [ 0.277165840000000, 0.375000000000000, 0.246521535000000 ] mass: 164.930320 reduced_to: 109 - symbol: Ho # 110 coordinates: [ 0.277165840000000, 0.875000000000000, 0.246521535000000 ] mass: 164.930320 reduced_to: 109 - symbol: Ho # 111 coordinates: [ 0.277165840000000, 0.375000000000000, 0.746521535000000 ] mass: 164.930320 reduced_to: 109 - symbol: Ho # 112 coordinates: [ 0.277165840000000, 0.875000000000000, 0.746521535000000 ] mass: 164.930320 reduced_to: 109born_effective_charge:- # 1 (O) - [ -3.138512710000000, 0.000000000000000, -0.072938790000000 ] - [ 0.000000000000000, -1.381424960000000, 0.000000000000000 ] - [ -0.149979920000000, 0.000000000000000, -1.358173300000000 ]- # 2 (O) - [ -3.138512710000000, 0.000000000000000, 0.072938790000000 ] - [ 0.000000000000000, -1.381424960000000, 0.000000000000000 ] - [ 0.149979920000000, 0.000000000000000, -1.358173300000000 ]- # 3 (O) - [ -3.138512710000000, 0.000000000000000, -0.072938790000000 ] - [ 0.000000000000000, -1.381424960000000, 0.000000000000000 ] - [ -0.149979920000000, 0.000000000000000, -1.358173300000000 ]- # 4 (O) - 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