# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dbd1477b-5809-4f94-b829-4ea3449d8e47/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 LiInP2O7 / P2_1 (4) / materials id 8491](https://mdr.nims.go.jp/datasets/8e3636c0-899e-4ad3-aad8-0e274e2a85d1) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.916241900000000, 0.000000000000000, -0.026148230000000 ] # a - [ 0.000000000000000, 8.472268750000000, 0.000000000000000 ] # b - [ -2.344557420000000, 0.000000000000000, 6.699909280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.187938380000000, 0.609380980000000, 0.667567900000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.812061620000000, 0.109380980000000, 0.332432100000000 ] mass: 6.941000 - symbol: O # 3 coordinates: [ 0.209487960000000, 0.786034710000000, 0.493674560000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.790512040000000, 0.286034710000000, 0.506325440000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.767785600000000, 0.586835800000000, 0.496572640000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.232214400000000, 0.086835800000000, 0.503427360000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.593680020000000, 0.915435980000000, 0.763896180000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.406319980000000, 0.415435980000000, 0.236103820000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.069471610000000, 0.064847380000000, 0.869841660000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.930528390000000, 0.564847380000000, 0.130158340000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.137122140000000, 0.457392440000000, 0.875432960000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.862877860000000, 0.957392440000000, 0.124567040000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.634050750000000, 0.192418670000000, 0.920877570000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.365949250000000, 0.692418670000000, 0.079122430000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.391261540000000, 0.434644180000000, 0.589465000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.608738460000000, 0.934644180000000, 0.410535000000000 ] mass: 15.999400 - symbol: P # 17 coordinates: [ 0.403075030000000, 0.932434920000000, 0.530902230000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.596924970000000, 0.432434920000000, 0.469097770000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.201664520000000, 0.539340230000000, 0.077568540000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.798335480000000, 0.039340230000000, 0.922431460000000 ] mass: 30.973762 - symbol: In # 21 coordinates: [ 0.783467830000000, 0.751534710000000, 0.267351740000000 ] mass: 114.818000 - symbol: In # 22 coordinates: [ 0.216532170000000, 0.251534710000000, 0.732648260000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.203786698283696, 0.000000000000000, 0.071312848516412 ] # a* - [ 0.000000000000000, 0.118032138675960, 0.000000000000000 ] # b* - [ 0.000795333374673, 0.000000000000000, 0.149534070223256 ] # c*unit_cell: lattice: - [ 4.916241900000000, 0.000000000000000, -0.026148230000000 ] # a - [ 0.000000000000000, 8.472268750000000, 0.000000000000000 ] # b - [ -2.344557420000000, 0.000000000000000, 6.699909280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.187938380000000, 0.609380980000000, 0.667567900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.812061620000000, 0.109380980000000, 0.332432100000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.209487960000000, 0.786034710000000, 0.493674560000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.790512040000000, 0.286034710000000, 0.506325440000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.767785600000000, 0.586835800000000, 0.496572640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.232214400000000, 0.086835800000000, 0.503427360000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.593680020000000, 0.915435980000000, 0.763896180000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.406319980000000, 0.415435980000000, 0.236103820000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.069471610000000, 0.064847380000000, 0.869841660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.930528390000000, 0.564847380000000, 0.130158340000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.137122140000000, 0.457392440000000, 0.875432960000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.862877860000000, 0.957392440000000, 0.124567040000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.634050750000000, 0.192418670000000, 0.920877570000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.365949250000000, 0.692418670000000, 0.079122430000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.391261540000000, 0.434644180000000, 0.589465000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.608738460000000, 0.934644180000000, 0.410535000000000 ] mass: 15.999400 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.403075030000000, 0.932434920000000, 0.530902230000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.596924970000000, 0.432434920000000, 0.469097770000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.201664520000000, 0.539340230000000, 0.077568540000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.798335480000000, 0.039340230000000, 0.922431460000000 ] mass: 30.973762 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.783467830000000, 0.751534710000000, 0.267351740000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.216532170000000, 0.251534710000000, 0.732648260000000 ] mass: 114.818000 reduced_to: 22supercell: lattice: - [ 9.832483800000000, 0.000000000000000, -0.052296460000000 ] # a - [ 0.000000000000000, 8.472268750000000, 0.000000000000000 ] # b - [ -4.689114840000000, 0.000000000000000, 13.399818560000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.093969190000000, 0.609380980000000, 0.333783950000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.593969190000000, 0.609380980000000, 0.333783950000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.093969190000000, 0.609380980000000, 0.833783950000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.593969190000000, 0.609380980000000, 0.833783950000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.406030810000000, 0.109380980000000, 0.166216050000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.906030810000000, 0.109380980000000, 0.166216050000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.406030810000000, 0.109380980000000, 0.666216050000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.906030810000000, 0.109380980000000, 0.666216050000000 ] mass: 6.941000 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.104743980000000, 0.786034710000000, 0.246837280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.604743980000000, 0.786034710000000, 0.246837280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.104743980000000, 0.786034710000000, 0.746837280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.604743980000000, 0.786034710000000, 0.746837280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.395256020000000, 0.286034710000000, 0.253162720000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.895256020000000, 0.286034710000000, 0.253162720000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.395256020000000, 0.286034710000000, 0.753162720000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.895256020000000, 0.286034710000000, 0.753162720000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.383892800000000, 0.586835800000000, 0.248286320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.883892800000000, 0.586835800000000, 0.248286320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.383892800000000, 0.586835800000000, 0.748286320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.883892800000000, 0.586835800000000, 0.748286320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.116107200000000, 0.086835800000000, 0.251713680000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.616107200000000, 0.086835800000000, 0.251713680000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.116107200000000, 0.086835800000000, 0.751713680000000 ] mass: 15.999400 reduced_to: 21 - 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symbol: O # 60 coordinates: [ 0.695630770000000, 0.434644180000000, 0.794732500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.304369230000000, 0.934644180000000, 0.205267500000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.804369230000000, 0.934644180000000, 0.205267500000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.304369230000000, 0.934644180000000, 0.705267500000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.804369230000000, 0.934644180000000, 0.705267500000000 ] mass: 15.999400 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.201537515000000, 0.932434920000000, 0.265451115000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.701537515000000, 0.932434920000000, 0.265451115000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.201537515000000, 0.932434920000000, 0.765451115000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.701537515000000, 0.932434920000000, 0.765451115000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.298462485000000, 0.432434920000000, 0.234548885000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.798462485000000, 0.432434920000000, 0.234548885000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.298462485000000, 0.432434920000000, 0.734548885000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.798462485000000, 0.432434920000000, 0.734548885000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.100832260000000, 0.539340230000000, 0.038784270000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.600832260000000, 0.539340230000000, 0.038784270000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.100832260000000, 0.539340230000000, 0.538784270000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.600832260000000, 0.539340230000000, 0.538784270000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.399167740000000, 0.039340230000000, 0.461215730000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.899167740000000, 0.039340230000000, 0.461215730000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.399167740000000, 0.039340230000000, 0.961215730000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.899167740000000, 0.039340230000000, 0.961215730000000 ] mass: 30.973762 reduced_to: 77 - symbol: In # 81 coordinates: [ 0.391733915000000, 0.751534710000000, 0.133675870000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 82 coordinates: [ 0.891733915000000, 0.751534710000000, 0.133675870000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 83 coordinates: [ 0.391733915000000, 0.751534710000000, 0.633675870000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 84 coordinates: [ 0.891733915000000, 0.751534710000000, 0.633675870000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 85 coordinates: [ 0.108266085000000, 0.251534710000000, 0.366324130000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 86 coordinates: [ 0.608266085000000, 0.251534710000000, 0.366324130000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 87 coordinates: [ 0.108266085000000, 0.251534710000000, 0.866324130000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 88 coordinates: [ 0.608266085000000, 0.251534710000000, 0.866324130000000 ] mass: 114.818000 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 1.057890230000000, -0.021678990000000, -0.011688250000000 ] - [ 0.075053790000000, 1.122252660000000, -0.114333470000000 ] - [ -0.041887810000000, -0.112008070000000, 1.177474390000000 ]- # 2 (Li) - [ 1.057890230000000, 0.021678990000000, -0.011688250000000 ] - [ -0.075053790000000, 1.122252660000000, 0.114333470000000 ] - [ -0.041887810000000, 0.112008070000000, 1.177474390000000 ]- # 3 (O) - [ -1.758250810000000, -0.638903170000000, -0.324128570000000 ] - [ -0.590039090000000, -1.912910450000000, -0.231795320000000 ] - [ -0.416138470000000, -0.385425750000000, -1.297687900000000 ]- # 4 (O) - [ -1.758250810000000, 0.638903170000000, -0.324128570000000 ] - [ 0.590039090000000, -1.912910450000000, 0.231795320000000 ] - [ -0.416138470000000, 0.385425750000000, -1.297687900000000 ]- # 5 (O) - [ -1.548384070000000, -0.563345870000000, -0.023996260000000 ] - [ -0.642115280000000, -2.066234010000000, 0.238421660000000 ] - [ 0.034970170000000, 0.354084230000000, -1.274550290000000 ]- # 6 (O) - [ -1.548384070000000, 0.563345870000000, -0.023996260000000 ] - [ 0.642115280000000, -2.066234010000000, -0.238421660000000 ] - [ 0.034970170000000, -0.354084230000000, -1.274550290000000 ]- # 7 (O) - [ -1.209483340000000, -0.256434490000000, -0.680751320000000 ] - [ -0.274920850000000, -1.266889190000000, -0.603343030000000 ] - [ -0.661642460000000, -0.584806050000000, -2.686326170000000 ]- # 8 (O) - [ -1.209483340000000, 0.256434490000000, -0.680751320000000 ] - [ 0.274920850000000, -1.266889190000000, 0.603343030000000 ] - [ -0.661642460000000, 0.584806050000000, -2.686326170000000 ]- # 9 (O) - [ -2.344358340000000, -0.456006290000000, 0.488610550000000 ] - [ -0.561079110000000, -1.260682860000000, 0.317328640000000 ] - 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