# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f0e09ab-af3b-4507-be98-b163eeba72a5/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 Li2ZrO3 / C2/c (15) / materials id 4156](https://mdr.nims.go.jp/datasets/8cd3bcd9-1107-477d-86cf-0751f6d50779) ## 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/c" number: 15 Hall_symbol: "-C 2yc"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: - [ 2.661350980000000, -4.508175950000000, 0.010793750000000 ] # a - [ 2.661350980000000, 4.508175950000000, 0.010793750000000 ] # b - [ -1.988624620000000, 0.000000000000000, 4.977013310000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.742907330000000, 0.257092670000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.257092670000000, 0.742907330000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.424129660000000, 0.575870340000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.575870340000000, 0.424129660000000, 0.250000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.692173860000000, 0.844076640000000, 0.489920910000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.844076640000000, 0.692173860000000, 0.989920910000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.307826140000000, 0.155923360000000, 0.510079090000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.155923360000000, 0.307826140000000, 0.010079090000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Zr # 11 coordinates: [ 0.091315730000000, 0.908684270000000, 0.750000000000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.908684270000000, 0.091315730000000, 0.250000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.187570544062680, -0.110909601920040, 0.074946032625707 ] # a* - [ 0.187570544062680, 0.110909601920040, 0.074946032625707 ] # b* - [ -0.000813576108349, 0.000000000000000, 0.200598640255735 ] # c*unit_cell: lattice: - [ 5.322701960000000, 0.000000000000000, 0.021587500000000 ] # a - [ 0.000000000000000, 9.016351900000000, 0.000000000000000 ] # b - [ -1.988624620000000, 0.000000000000000, 4.977013310000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.757092670000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.242907330000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.075870340000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.924129660000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.257092670000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.742907330000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.575870340000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.424129660000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.768125250000000, 0.075951390000000, 0.489920910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.768125250000000, 0.924048610000000, 0.989920910000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.231874750000000, 0.924048610000000, 0.510079090000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.231874750000000, 0.075951390000000, 0.010079090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.268125250000000, 0.575951390000000, 0.489920910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.268125250000000, 0.424048610000000, 0.989920910000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.731874750000000, 0.424048610000000, 0.510079090000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.731874750000000, 0.575951390000000, 0.010079090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: Zr # 21 coordinates: [ 0.500000000000000, 0.408684270000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.500000000000000, 0.591315730000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 23 coordinates: [ 0.000000000000000, 0.908684270000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 24 coordinates: [ 0.000000000000000, 0.091315730000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 22supercell: lattice: - [ 10.645403920000000, 0.000000000000000, 0.043175000000000 ] # a - [ 0.000000000000000, 9.016351900000000, 0.000000000000000 ] # b - [ -3.977249240000000, 0.000000000000000, 9.954026620000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.757092670000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.757092670000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.757092670000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.757092670000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.242907330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.242907330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.242907330000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.242907330000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.075870340000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.075870340000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.075870340000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.075870340000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.924129660000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.924129660000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.924129660000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.924129660000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.257092670000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.257092670000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.257092670000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.257092670000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.742907330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.742907330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.742907330000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.742907330000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.575870340000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.575870340000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.575870340000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.575870340000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.424129660000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - 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symbol: O # 48 coordinates: [ 0.615937375000000, 0.924048610000000, 0.755039545000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.115937375000000, 0.075951390000000, 0.005039545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.615937375000000, 0.075951390000000, 0.005039545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.115937375000000, 0.075951390000000, 0.505039545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.615937375000000, 0.075951390000000, 0.505039545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.375000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.875000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.375000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.875000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.375000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.875000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.375000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.875000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.134062625000000, 0.575951390000000, 0.244960455000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.634062625000000, 0.575951390000000, 0.244960455000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.134062625000000, 0.575951390000000, 0.744960455000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.634062625000000, 0.575951390000000, 0.744960455000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.134062625000000, 0.424048610000000, 0.494960455000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.634062625000000, 0.424048610000000, 0.494960455000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.134062625000000, 0.424048610000000, 0.994960455000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.634062625000000, 0.424048610000000, 0.994960455000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.365937375000000, 0.424048610000000, 0.255039545000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.865937375000000, 0.424048610000000, 0.255039545000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.365937375000000, 0.424048610000000, 0.755039545000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.865937375000000, 0.424048610000000, 0.755039545000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 73 coordinates: [ 0.365937375000000, 0.575951390000000, 0.005039545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.865937375000000, 0.575951390000000, 0.005039545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.365937375000000, 0.575951390000000, 0.505039545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.865937375000000, 0.575951390000000, 0.505039545000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.125000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.625000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: Zr # 81 coordinates: [ 0.250000000000000, 0.408684270000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 82 coordinates: [ 0.750000000000000, 0.408684270000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 83 coordinates: [ 0.250000000000000, 0.408684270000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 84 coordinates: [ 0.750000000000000, 0.408684270000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 85 coordinates: [ 0.250000000000000, 0.591315730000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 86 coordinates: [ 0.750000000000000, 0.591315730000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 87 coordinates: [ 0.250000000000000, 0.591315730000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 88 coordinates: [ 0.750000000000000, 0.591315730000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 89 coordinates: [ 0.000000000000000, 0.908684270000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 90 coordinates: [ 0.500000000000000, 0.908684270000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 91 coordinates: [ 0.000000000000000, 0.908684270000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 92 coordinates: [ 0.500000000000000, 0.908684270000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 93 coordinates: [ 0.000000000000000, 0.091315730000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 94 coordinates: [ 0.500000000000000, 0.091315730000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 95 coordinates: [ 0.000000000000000, 0.091315730000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 96 coordinates: [ 0.500000000000000, 0.091315730000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 1.058797750000000, -0.000000000000000, -0.017963400000000 ] - [ -0.000000000000000, 1.208448020000000, -0.000000000000000 ] - [ -0.009351380000000, -0.000000000000000, 1.012119370000000 ]- # 2 (Li) - [ 1.058797750000000, -0.000000000000000, -0.017963400000000 ] - [ -0.000000000000000, 1.208448020000000, -0.000000000000000 ] - [ -0.009351380000000, -0.000000000000000, 1.012119370000000 ]- # 3 (Li) - [ 1.306021370000000, 0.000000000000000, 0.063260630000000 ] - [ 0.000000000000000, 0.921336970000000, 0.000000000000000 ] - [ 0.000780690000000, 0.000000000000000, 1.001713550000000 ]- # 4 (Li) - [ 1.306021370000000, 0.000000000000000, 0.063260630000000 ] - [ 0.000000000000000, 0.921336970000000, 0.000000000000000 ] - [ 0.000780690000000, 0.000000000000000, 1.001713550000000 ]- # 5 (O) - [ -1.966521700000000, -0.900127900000000, -0.718165750000000 ] - [ -0.895297860000000, -3.125222960000000, -1.324267420000000 ] - [ -0.777242330000000, -1.300709580000000, -2.755622830000000 ]- # 6 (O) - [ -2.315237570000000, 0.099476200000000, 0.400118960000000 ] - [ 0.080027500000000, -2.169737090000000, 0.647899190000000 ] - [ 0.424498410000000, 0.685513140000000, -2.684374460000000 ]- # 7 (O) - [ -2.315237570000000, -0.099476200000000, 0.400118960000000 ] - [ -0.080027500000000, -2.169737090000000, -0.647899190000000 ] - [ 0.424498410000000, -0.685513140000000, -2.684374460000000 ]- # 8 (O) - [ -2.315237570000000, 0.099476200000000, 0.400118960000000 ] - [ 0.080027500000000, -2.169737090000000, 0.647899190000000 ] - [ 0.424498410000000, 0.685513140000000, -2.684374460000000 ]- # 9 (O) - [ -2.315237570000000, -0.099476200000000, 0.400118960000000 ] - [ -0.080027500000000, -2.169737090000000, -0.647899190000000 ] - [ 0.424498410000000, -0.685513140000000, -2.684374460000000 ]- # 10 (O) - [ -1.966521700000000, 0.900127900000000, -0.718165750000000 ] - [ 0.895297860000000, -3.125222960000000, 1.324267420000000 ] - [ -0.777242330000000, 1.300709579999999, -2.755622830000000 ]- # 11 (Zr) - [ 4.232177730000000, -0.000000000000000, -0.127369390000000 ] - [ -0.000000000000000, 5.334912150000000, -0.000000000000000 ] - [ -0.063183800000000, 0.000000000000000, 6.110538840000000 ]- # 12 (Zr) - [ 4.232177730000000, -0.000000000000000, -0.127369390000000 ] - [ -0.000000000000000, 5.334912150000000, -0.000000000000000 ] - [ -0.063183800000000, 0.000000000000000, 6.110538840000000 ]dielectric_constant: - [ 3.887289150000000, 0.000000000000000, -0.093594680000000 ] - [ 0.000000000000000, 4.223904160000000, 0.000000000000000 ] - [ -0.093595000000000, 0.000000000000000, 4.535458380000000 ]displacements:- atom: 1 displacement: [ 0.0099999177558437, 0.0000000000000000, 0.0000405570753682 ] forces: - 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