# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/549646a6-eefd-41f9-8d6e-f4c56c2be1ec/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 LiNdGeO4 / Pbcn (60) / materials id 556814](https://mdr.nims.go.jp/datasets/15888407-69eb-4a8b-b03f-299e8bc8982b) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.099039400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.822754140000001, 0.000000000000000 ] # b - 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symbol: O # 94 coordinates: [ 0.588728540000000, 0.296894660000000, 0.476167580000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.088728540000000, 0.296894660000000, 0.976167580000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.588728540000000, 0.296894660000000, 0.976167580000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.374995870000000, 0.958631200000000, 0.459163870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.874995870000000, 0.958631200000000, 0.459163870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.374995870000000, 0.958631200000000, 0.959163870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.874995870000000, 0.958631200000000, 0.959163870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.374995870000000, 0.041368800000000, 0.209163870000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.874995870000000, 0.041368800000000, 0.209163870000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.374995870000000, 0.041368800000000, 0.709163870000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.874995870000000, 0.041368800000000, 0.709163870000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.375004130000000, 0.541368800000000, 0.209163870000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.875004130000000, 0.541368800000000, 0.209163870000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.375004130000000, 0.541368800000000, 0.709163870000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.875004130000000, 0.541368800000000, 0.709163870000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.088728540000000, 0.703105340000000, 0.226167580000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.588728540000000, 0.703105340000000, 0.226167580000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.088728540000000, 0.703105340000000, 0.726167580000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.588728540000000, 0.703105340000000, 0.726167580000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.076347010000000, 0.000000000000000, -0.079707770000000 ] - [ 0.000000000000000, 0.972852930000000, 0.000000000000000 ] - [ 0.097312720000000, 0.000000000000000, 1.084151090000000 ]- # 2 (Li) - [ 1.076347010000000, 0.000000000000000, -0.079707770000000 ] - [ 0.000000000000000, 0.972852930000000, 0.000000000000000 ] - [ 0.097312720000000, 0.000000000000000, 1.084151090000000 ]- # 3 (Li) - [ 1.076347010000000, 0.000000000000000, 0.079707770000000 ] - [ 0.000000000000000, 0.972852930000000, 0.000000000000000 ] - [ -0.097312720000000, 0.000000000000000, 1.084151090000000 ]- # 4 (Li) - [ 1.076347010000000, 0.000000000000000, 0.079707770000000 ] - [ 0.000000000000000, 0.972852930000000, 0.000000000000000 ] - [ -0.097312720000000, 0.000000000000000, 1.084151090000000 ]- # 5 (Nd) - [ 3.800012060000000, 0.000000000000000, 0.031773940000000 ] - [ 0.000000000000000, 4.128650570000000, 0.000000000000000 ] - [ 0.039966880000000, 0.000000000000000, 4.080011080000000 ]- # 6 (Nd) - [ 3.800012060000000, 0.000000000000000, 0.031773940000000 ] - [ 0.000000000000000, 4.128650570000000, 0.000000000000000 ] - [ 0.039966880000000, 0.000000000000000, 4.080011080000000 ]- # 7 (Nd) - [ 3.800012060000000, 0.000000000000000, -0.031773940000000 ] - [ 0.000000000000000, 4.128650570000000, 0.000000000000000 ] - [ -0.039966880000000, 0.000000000000000, 4.080011080000000 ]- # 8 (Nd) - [ 3.800012060000000, 0.000000000000000, -0.031773940000000 ] - [ 0.000000000000000, 4.128650570000000, 0.000000000000000 ] - [ -0.039966880000000, 0.000000000000000, 4.080011080000000 ]- # 9 (Ge) - [ 3.686057870000000, 0.000000000000000, 0.198562650000000 ] - [ 0.000000000000000, 3.333511300000000, 0.000000000000000 ] - [ 0.147796640000000, 0.000000000000000, 3.394367810000000 ]- # 10 (Ge) - [ 3.686057870000000, 0.000000000000000, 0.198562650000000 ] - [ 0.000000000000000, 3.333511300000000, 0.000000000000000 ] - 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[ 0.494659650000000, 0.161488260000000, -2.208247630000000 ]- # 21 (O) - [ -1.966833010000000, 0.122391610000000, -0.510777480000000 ] - [ 0.061988680000000, -2.159077430000000, -0.022074600000000 ] - [ -0.480018480000000, 0.009276920000000, -2.071017350000000 ]- # 22 (O) - [ -2.314375460000000, 0.306360950000000, 0.494278250000000 ] - [ 0.412372760000000, -2.058429980000000, 0.046235190000000 ] - [ 0.494659650000000, 0.161488260000000, -2.208247630000000 ]- # 23 (O) - [ -2.314375460000000, -0.306360950000000, -0.494278250000000 ] - [ -0.412372760000000, -2.058429980000000, 0.046235190000000 ] - [ -0.494659650000000, 0.161488260000000, -2.208247630000000 ]- # 24 (O) - [ -1.966833010000000, -0.122391610000000, -0.510777480000000 ] - [ -0.061988680000000, -2.159077430000000, 0.022074600000000 ] - [ -0.480018480000000, -0.009276920000000, -2.071017350000000 ]- # 25 (O) - [ -2.314375460000000, -0.306360950000000, -0.494278250000000 ] - [ -0.412372760000000, -2.058429980000000, 0.046235190000000 ] - 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