# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/342e645b-87c7-4871-996a-731d098802c9/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 LiNbO3 / C2/m (12) / materials id 755559](https://mdr.nims.go.jp/datasets/dba43585-25e5-4aa7-a3be-bfd40a4979d6) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.036110820000000, 0.451818600000000, 0.760774320000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.548181400000000, 0.963889180000000, 0.239225680000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.197279491620278, -0.102909024588902, 0.044765070492398 ] # a* - [ 0.197279491620278, 0.102909024588902, 0.044765070492398 ] # b* - [ -0.003325408374073, 0.000000000000000, 0.202100098774280 ] # c*unit_cell: lattice: - [ 5.050095230000000, 0.000000000000000, 0.083095600000000 ] # a - [ 0.000000000000000, 9.717320750000001, 0.000000000000000 ] # b - [ -1.118593560000000, 0.000000000000000, 4.929637470000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.836874640000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.163125360000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.336874640000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.663125360000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Nb # 5 coordinates: [ 0.000000000000000, 0.155743980000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.000000000000000, 0.844256020000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.500000000000000, 0.655743980000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.344256020000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.202234160000000, 0.000000000000000, 0.205131120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.797765840000000, 0.000000000000000, 0.794868880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.756035290000000, 0.792146110000000, 0.239225680000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.243964710000000, 0.792146110000000, 0.760774320000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.243964710000000, 0.207853890000000, 0.760774320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.756035290000000, 0.207853890000000, 0.239225680000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.702234160000000, 0.500000000000000, 0.205131120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.297765840000000, 0.500000000000000, 0.794868880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.256035290000000, 0.292146110000000, 0.239225680000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.743964710000000, 0.292146110000000, 0.760774320000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.743964710000000, 0.707853890000000, 0.760774320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.256035290000000, 0.707853890000000, 0.239225680000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 10.100190460000000, 0.000000000000000, 0.166191200000000 ] # a - [ 0.000000000000000, 9.717320750000001, 0.000000000000000 ] # b - [ -2.237187120000000, 0.000000000000000, 9.859274940000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.836874640000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.836874640000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.836874640000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.836874640000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.163125360000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.163125360000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.163125360000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.163125360000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.336874640000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.336874640000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.336874640000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.336874640000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.663125360000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.663125360000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.663125360000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.663125360000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Nb # 17 coordinates: [ 0.000000000000000, 0.155743980000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 17 - 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symbol: O # 36 coordinates: [ 0.601117080000000, 0.000000000000000, 0.602565560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.398882920000000, 0.000000000000000, 0.397434440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.898882920000000, 0.000000000000000, 0.397434440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.398882920000000, 0.000000000000000, 0.897434440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.898882920000000, 0.000000000000000, 0.897434440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.378017645000000, 0.792146110000000, 0.119612840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.878017645000000, 0.792146110000000, 0.119612840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.378017645000000, 0.792146110000000, 0.619612840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.878017645000000, 0.792146110000000, 0.619612840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.121982355000000, 0.792146110000000, 0.380387160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.621982355000000, 0.792146110000000, 0.380387160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.121982355000000, 0.792146110000000, 0.880387160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.621982355000000, 0.792146110000000, 0.880387160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.121982355000000, 0.207853890000000, 0.380387160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.621982355000000, 0.207853890000000, 0.380387160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.121982355000000, 0.207853890000000, 0.880387160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.621982355000000, 0.207853890000000, 0.880387160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.378017645000000, 0.207853890000000, 0.119612840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.878017645000000, 0.207853890000000, 0.119612840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.378017645000000, 0.207853890000000, 0.619612840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.878017645000000, 0.207853890000000, 0.619612840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.351117080000000, 0.500000000000000, 0.102565560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.851117080000000, 0.500000000000000, 0.102565560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.351117080000000, 0.500000000000000, 0.602565560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.851117080000000, 0.500000000000000, 0.602565560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.148882920000000, 0.500000000000000, 0.397434440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.648882920000000, 0.500000000000000, 0.397434440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.148882920000000, 0.500000000000000, 0.897434440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.648882920000000, 0.500000000000000, 0.897434440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.128017645000000, 0.292146110000000, 0.119612840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.628017645000000, 0.292146110000000, 0.119612840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.128017645000000, 0.292146110000000, 0.619612840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.628017645000000, 0.292146110000000, 0.619612840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.371982355000000, 0.292146110000000, 0.380387160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.871982355000000, 0.292146110000000, 0.380387160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.371982355000000, 0.292146110000000, 0.880387160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.871982355000000, 0.292146110000000, 0.880387160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 73 coordinates: [ 0.371982355000000, 0.707853890000000, 0.380387160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.871982355000000, 0.707853890000000, 0.380387160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.371982355000000, 0.707853890000000, 0.880387160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.871982355000000, 0.707853890000000, 0.880387160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.128017645000000, 0.707853890000000, 0.119612840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.628017645000000, 0.707853890000000, 0.119612840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.128017645000000, 0.707853890000000, 0.619612840000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.628017645000000, 0.707853890000000, 0.619612840000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Li) - [ 1.205692450000000, 0.000000000000000, -0.084594630000000 ] - [ -0.000000000000000, 0.923894200000000, 0.000000000000000 ] - [ 0.017491900000000, -0.000000000000000, 1.679967700000000 ]- # 2 (Li) - [ 1.205692450000000, 0.000000000000000, -0.084594630000000 ] - [ -0.000000000000000, 0.923894200000000, 0.000000000000000 ] - [ 0.017491900000000, -0.000000000000000, 1.679967700000000 ]- # 3 (Nb) - [ 6.761882300000000, -0.000000000000000, -0.038925640000000 ] - [ 0.000000000000000, 7.650529400000000, 0.000000000000000 ] - [ -0.128535080000000, 0.000000000000000, 3.040566890000000 ]- # 4 (Nb) - [ 6.761882300000000, -0.000000000000000, -0.038925640000000 ] - [ 0.000000000000000, 7.650529400000000, 0.000000000000000 ] - [ -0.128535080000000, 0.000000000000000, 3.040566890000000 ]- # 5 (O) - [ -1.319262010000000, 0.000000000000000, -0.641447010000000 ] - [ -0.000000000000000, -4.546495400000000, 0.000000000000000 ] - [ -0.480598140000000, -0.000000000000000, -1.316429090000000 ]- # 6 (O) - [ -1.319262010000000, 0.000000000000000, -0.641447010000000 ] - [ -0.000000000000001, -4.546495400000000, 0.000000000000000 ] - [ -0.480598140000000, -0.000000000000000, -1.316429090000000 ]- # 7 (O) - [ -3.324156370000000, -1.381649650000000, 0.382483640000000 ] - [ -1.215672790000000, -2.013964100000000, -0.130824640000000 ] - [ 0.295820660000000, -0.095292580000000, -1.702052750000000 ]- # 8 (O) - [ -3.324156370000000, 1.381649650000000, 0.382483640000000 ] - [ 1.215672790000000, -2.013964100000000, 0.130824640000000 ] - [ 0.295820660000000, 0.095292580000000, -1.702052750000000 ]- # 9 (O) - [ -3.324156370000000, -1.381649650000000, 0.382483640000000 ] - [ -1.215672790000000, -2.013964100000000, -0.130824640000000 ] - [ 0.295820660000000, -0.095292580000000, -1.702052750000000 ]- # 10 (O) - [ -3.324156370000000, 1.381649650000000, 0.382483640000000 ] - [ 1.215672790000000, -2.013964100000000, 0.130824640000000 ] - [ 0.295820660000000, 0.095292580000000, -1.702052750000000 ]dielectric_constant: - [ 4.975771580000000, 0.000000000000000, -0.104952480000000 ] - 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