# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c161badf-7191-4d00-bccf-4ef7995a989d/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 Sr2GeO4 / P2_1/c (14) / materials id 542085](https://mdr.nims.go.jp/datasets/ef238b3a-5eb8-4d88-85d8-7d8131a091d4) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.829293950000000, 0.000000000000000, 0.025392420000000 ] # a - [ 0.000000000000000, 7.198196880000000, 0.000000000000000 ] # b - 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symbol: O # 94 coordinates: [ 0.929239315000000, 0.084099205000000, 0.862412710000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.429239315000000, 0.584099205000000, 0.862412710000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.929239315000000, 0.584099205000000, 0.862412710000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.162242435000000, 0.125550740000000, 0.306315180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.662242435000000, 0.125550740000000, 0.306315180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.162242435000000, 0.625550740000000, 0.306315180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.662242435000000, 0.625550740000000, 0.306315180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.337757565000000, 0.375550740000000, 0.193684820000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.837757565000000, 0.375550740000000, 0.193684820000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.337757565000000, 0.875550740000000, 0.193684820000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.837757565000000, 0.875550740000000, 0.193684820000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.337757565000000, 0.374449260000000, 0.693684820000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.837757565000000, 0.374449260000000, 0.693684820000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.337757565000000, 0.874449260000000, 0.693684820000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.837757565000000, 0.874449260000000, 0.693684820000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.162242435000000, 0.124449260000000, 0.806315180000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.662242435000000, 0.124449260000000, 0.806315180000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.162242435000000, 0.624449260000000, 0.806315180000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.662242435000000, 0.624449260000000, 0.806315180000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Sr) - [ 2.434148460000000, -0.081850010000000, 0.082972280000000 ] - [ -0.038204220000000, 2.821238610000000, -0.029733980000000 ] - [ -0.027990170000000, -0.083269660000000, 2.277228980000000 ]- # 2 (Sr) - [ 2.434148460000000, 0.081850010000000, 0.082972280000000 ] - [ 0.038204220000000, 2.821238610000000, 0.029733980000000 ] - [ -0.027990170000000, 0.083269660000000, 2.277228980000000 ]- # 3 (Sr) - [ 2.434148460000000, -0.081850010000000, 0.082972280000000 ] - [ -0.038204220000000, 2.821238610000000, -0.029733980000000 ] - [ -0.027990170000000, -0.083269660000000, 2.277228980000000 ]- # 4 (Sr) - [ 2.434148460000000, 0.081850010000000, 0.082972280000000 ] - [ 0.038204220000000, 2.821238610000000, 0.029733980000000 ] - [ -0.027990170000000, 0.083269660000000, 2.277228980000000 ]- # 5 (Sr) - [ 2.499896830000000, 0.094840610000000, -0.115154050000000 ] - [ -0.045300410000000, 2.422895240000000, 0.037757100000000 ] - [ 0.029711360000000, 0.152695250000000, 2.722769580000000 ]- # 6 (Sr) - [ 2.499896830000000, -0.094840610000000, -0.115154050000000 ] - [ 0.045300410000000, 2.422895240000000, -0.037757100000000 ] - [ 0.029711360000000, -0.152695250000000, 2.722769580000000 ]- # 7 (Sr) - [ 2.499896830000000, 0.094840610000000, -0.115154050000000 ] - [ -0.045300410000000, 2.422895240000000, 0.037757100000000 ] - [ 0.029711360000000, 0.152695250000000, 2.722769580000000 ]- # 8 (Sr) - [ 2.499896830000000, -0.094840610000000, -0.115154050000000 ] - [ 0.045300410000000, 2.422895240000000, -0.037757100000000 ] - [ 0.029711360000000, -0.152695250000000, 2.722769580000000 ]- # 9 (Ge) - [ 3.040456720000000, 0.041743710000000, 0.093227580000000 ] - [ 0.001886230000000, 3.007805080000000, -0.006643150000000 ] - [ 0.093939550000000, 0.003818550000000, 2.727352520000000 ]- # 10 (Ge) - [ 3.040456720000000, -0.041743710000000, 0.093227580000000 ] - [ -0.001886230000000, 3.007805080000000, 0.006643150000000 ] - [ 0.093939550000000, -0.003818550000000, 2.727352520000000 ]- # 11 (Ge) - [ 3.040456720000000, 0.041743710000000, 0.093227580000000 ] - [ 0.001886230000000, 3.007805080000000, -0.006643150000000 ] - [ 0.093939550000000, 0.003818550000000, 2.727352520000000 ]- # 12 (Ge) - [ 3.040456720000000, -0.041743710000000, 0.093227580000000 ] - [ -0.001886230000000, 3.007805080000000, 0.006643150000000 ] - [ 0.093939550000000, -0.003818550000000, 2.727352520000000 ]- # 13 (O) - [ -1.555885770000000, 0.140159410000000, 0.037977050000000 ] - [ 0.158151520000000, -2.705129870000000, 0.138849510000000 ] - [ 0.055724690000000, 0.112152700000000, -1.655338670000000 ]- # 14 (O) - [ -1.555885770000000, -0.140159410000000, 0.037977050000000 ] - [ -0.158151520000000, -2.705129870000000, -0.138849510000000 ] - [ 0.055724690000000, -0.112152700000000, -1.655338670000000 ]- # 15 (O) - [ -1.555885770000000, 0.140159410000000, 0.037977050000000 ] - [ 0.158151520000000, -2.705129870000000, 0.138849510000000 ] - [ 0.055724690000000, 0.112152700000000, -1.655338670000000 ]- # 16 (O) - [ -1.555885770000000, -0.140159410000000, 0.037977050000000 ] - [ -0.158151520000000, -2.705129870000000, -0.138849510000000 ] - [ 0.055724690000000, -0.112152700000000, -1.655338670000000 ]- # 17 (O) - [ -1.858519920000000, 0.115885400000000, 0.116407170000000 ] - [ 0.084697490000000, -1.894747150000000, -0.311388440000000 ] - [ 0.045639610000000, -0.318231130000000, -2.271146180000000 ]- # 18 (O) - [ -1.858519920000000, -0.115885400000000, 0.116407170000000 ] - [ -0.084697490000000, -1.894747150000000, 0.311388440000000 ] - [ 0.045639610000000, 0.318231130000000, -2.271146180000000 ]- # 19 (O) - [ -1.858519920000000, 0.115885400000000, 0.116407170000000 ] - [ 0.084697490000000, -1.894747150000000, -0.311388440000000 ] - [ 0.045639610000000, -0.318231130000000, -2.271146180000000 ]- # 20 (O) - [ -1.858519920000000, -0.115885400000000, 0.116407170000000 ] - [ -0.084697490000000, -1.894747150000000, 0.311388440000000 ] - [ 0.045639610000000, 0.318231130000000, -2.271146180000000 ]- # 21 (O) - [ -2.322913580000000, -0.293039720000000, 0.211226070000000 ] - [ -0.251803630000000, -1.970591720000000, 0.132465260000000 ] - [ 0.275110770000000, 0.129621010000000, -1.722324240000000 ]- # 22 (O) - [ -2.322913580000000, 0.293039720000000, 0.211226070000000 ] - [ 0.251803630000000, -1.970591720000000, -0.132465260000000 ] - [ 0.275110770000000, -0.129621010000000, -1.722324240000000 ]- # 23 (O) - [ -2.322913580000000, -0.293039720000000, 0.211226070000000 ] - [ -0.251803630000000, -1.970591720000000, 0.132465260000000 ] - [ 0.275110770000000, 0.129621010000000, -1.722324240000000 ]- # 24 (O) - [ -2.322913580000000, 0.293039720000000, 0.211226070000000 ] - [ 0.251803630000000, -1.970591720000000, -0.132465260000000 ] - [ 0.275110770000000, -0.129621010000000, -1.722324240000000 ]- # 25 (O) - [ -2.237182730000000, 0.102640360000000, -0.426656120000000 ] - [ 0.056573500000000, -1.681470210000000, 0.113962910000000 ] - [ -0.472135800000000, 0.011562140000000, -2.078541990000000 ]- # 26 (O) - 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