# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed8ab577-9583-4cf0-b873-883c56c7597c/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 LiLaO2 / P2_1/c (14) / materials id 756544](https://mdr.nims.go.jp/datasets/19888b3a-957a-44d2-a33f-f19892acb96f) ## 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, 2 ]primitive_cell: lattice: - [ 6.664258080000000, 0.000000000000000, -0.030750590000000 ] # a - [ 0.000000000000000, 6.092940850000000, 0.000000000000000 ] # b - [ -3.612798870000000, 0.000000000000000, 5.950609620000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.318329800000000, 0.171630980000000, 0.709597530000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.681670200000000, 0.671630980000000, 0.790402470000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.318329800000000, 0.328369020000000, 0.209597530000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.681670200000000, 0.828369020000000, 0.290402470000000 ] mass: 6.941000 - symbol: La # 5 coordinates: [ 0.221163180000000, 0.857634340000000, 0.262261200000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.221163180000000, 0.642365660000000, 0.762261200000000 ] mass: 138.905470 - symbol: La # 7 coordinates: [ 0.778836820000000, 0.357634340000000, 0.237738800000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.778836820000000, 0.142365660000000, 0.737738800000000 ] mass: 138.905470 - symbol: O # 9 coordinates: [ 0.035131620000000, 0.197801720000000, 0.141209990000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.035131620000000, 0.302198280000000, 0.641209990000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.445436480000000, 0.900878060000000, 0.678419760000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.554563520000000, 0.400878060000000, 0.821580240000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.445436480000000, 0.599121940000000, 0.178419760000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.554563520000000, 0.099121940000000, 0.321580240000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.964868380000000, 0.697801720000000, 0.358790010000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.964868380000000, 0.802198280000000, 0.858790010000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.150475764178259, 0.000000000000000, 0.091358483500318 ] # a* - [ 0.000000000000000, 0.164124357123867, 0.000000000000000 ] # b* - [ 0.000777604115321, 0.000000000000000, 0.168522116439751 ] # c*unit_cell: lattice: - [ 6.664258080000000, 0.000000000000000, -0.030750590000000 ] # a - [ 0.000000000000000, 6.092940850000000, 0.000000000000000 ] # b - [ -3.612798870000000, 0.000000000000000, 5.950609620000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.318329800000000, 0.171630980000000, 0.709597530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.681670200000000, 0.671630980000000, 0.790402470000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.318329800000000, 0.328369020000000, 0.209597530000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.681670200000000, 0.828369020000000, 0.290402470000000 ] mass: 6.941000 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.221163180000000, 0.857634340000000, 0.262261200000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.221163180000000, 0.642365660000000, 0.762261200000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.778836820000000, 0.357634340000000, 0.237738800000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.778836820000000, 0.142365660000000, 0.737738800000000 ] mass: 138.905470 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.035131620000000, 0.197801720000000, 0.141209990000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.035131620000000, 0.302198280000000, 0.641209990000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.445436480000000, 0.900878060000000, 0.678419760000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.554563520000000, 0.400878060000000, 0.821580240000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.445436480000000, 0.599121940000000, 0.178419760000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.554563520000000, 0.099121940000000, 0.321580240000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.964868380000000, 0.697801720000000, 0.358790010000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.964868380000000, 0.802198280000000, 0.858790010000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 13.328516160000000, 0.000000000000000, -0.061501180000000 ] # a - [ 0.000000000000000, 12.185881699999999, 0.000000000000000 ] # b - [ -7.225597740000000, 0.000000000000000, 11.901219240000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.159164900000000, 0.085815490000000, 0.354798765000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.659164900000000, 0.085815490000000, 0.354798765000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.159164900000000, 0.585815490000000, 0.354798765000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.659164900000000, 0.585815490000000, 0.354798765000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.159164900000000, 0.085815490000000, 0.854798765000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.659164900000000, 0.085815490000000, 0.854798765000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.159164900000000, 0.585815490000000, 0.854798765000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.659164900000000, 0.585815490000000, 0.854798765000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.340835100000000, 0.335815490000000, 0.395201235000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.840835100000000, 0.335815490000000, 0.395201235000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.340835100000000, 0.835815490000000, 0.395201235000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.840835100000000, 0.835815490000000, 0.395201235000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.340835100000000, 0.335815490000000, 0.895201235000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.840835100000000, 0.335815490000000, 0.895201235000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.340835100000000, 0.835815490000000, 0.895201235000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.840835100000000, 0.835815490000000, 0.895201235000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.159164900000000, 0.164184510000000, 0.104798765000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.659164900000000, 0.164184510000000, 0.104798765000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.159164900000000, 0.664184510000000, 0.104798765000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.659164900000000, 0.664184510000000, 0.104798765000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.159164900000000, 0.164184510000000, 0.604798765000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.659164900000000, 0.164184510000000, 0.604798765000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.159164900000000, 0.664184510000000, 0.604798765000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.659164900000000, 0.664184510000000, 0.604798765000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.340835100000000, 0.414184510000000, 0.145201235000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.840835100000000, 0.414184510000000, 0.145201235000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.340835100000000, 0.914184510000000, 0.145201235000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.840835100000000, 0.914184510000000, 0.145201235000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.340835100000000, 0.414184510000000, 0.645201235000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.840835100000000, 0.414184510000000, 0.645201235000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.340835100000000, 0.914184510000000, 0.645201235000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.840835100000000, 0.914184510000000, 0.645201235000000 ] mass: 6.941000 reduced_to: 25 - symbol: La # 33 coordinates: [ 0.110581590000000, 0.428817170000000, 0.131130600000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 34 coordinates: [ 0.610581590000000, 0.428817170000000, 0.131130600000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 35 coordinates: [ 0.110581590000000, 0.928817170000000, 0.131130600000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 36 coordinates: [ 0.610581590000000, 0.928817170000000, 0.131130600000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 37 coordinates: [ 0.110581590000000, 0.428817170000000, 0.631130600000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 38 coordinates: [ 0.610581590000000, 0.428817170000000, 0.631130600000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 39 coordinates: [ 0.110581590000000, 0.928817170000000, 0.631130600000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 40 coordinates: [ 0.610581590000000, 0.928817170000000, 0.631130600000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 41 coordinates: [ 0.110581590000000, 0.321182830000000, 0.381130600000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 42 coordinates: [ 0.610581590000000, 0.321182830000000, 0.381130600000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 43 coordinates: [ 0.110581590000000, 0.821182830000000, 0.381130600000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 44 coordinates: [ 0.610581590000000, 0.821182830000000, 0.381130600000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 45 coordinates: [ 0.110581590000000, 0.321182830000000, 0.881130600000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 46 coordinates: [ 0.610581590000000, 0.321182830000000, 0.881130600000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 47 coordinates: [ 0.110581590000000, 0.821182830000000, 0.881130600000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 48 coordinates: [ 0.610581590000000, 0.821182830000000, 0.881130600000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 49 coordinates: [ 0.389418410000000, 0.178817170000000, 0.118869400000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 50 coordinates: [ 0.889418410000000, 0.178817170000000, 0.118869400000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 51 coordinates: [ 0.389418410000000, 0.678817170000000, 0.118869400000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 52 coordinates: [ 0.889418410000000, 0.678817170000000, 0.118869400000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 53 coordinates: [ 0.389418410000000, 0.178817170000000, 0.618869400000000 ] mass: 138.905470 reduced_to: 49 - 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symbol: O # 90 coordinates: [ 0.777281760000000, 0.200439030000000, 0.410790120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.277281760000000, 0.700439030000000, 0.410790120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.777281760000000, 0.700439030000000, 0.410790120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.277281760000000, 0.200439030000000, 0.910790120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.777281760000000, 0.200439030000000, 0.910790120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.277281760000000, 0.700439030000000, 0.910790120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.777281760000000, 0.700439030000000, 0.910790120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.222718240000000, 0.299560970000000, 0.089209880000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.722718240000000, 0.299560970000000, 0.089209880000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.222718240000000, 0.799560970000000, 0.089209880000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.722718240000000, 0.799560970000000, 0.089209880000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.222718240000000, 0.299560970000000, 0.589209880000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.722718240000000, 0.299560970000000, 0.589209880000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.222718240000000, 0.799560970000000, 0.589209880000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.722718240000000, 0.799560970000000, 0.589209880000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.277281760000000, 0.049560970000000, 0.160790120000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.777281760000000, 0.049560970000000, 0.160790120000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.277281760000000, 0.549560970000000, 0.160790120000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.777281760000000, 0.549560970000000, 0.160790120000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.277281760000000, 0.049560970000000, 0.660790120000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.777281760000000, 0.049560970000000, 0.660790120000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.277281760000000, 0.549560970000000, 0.660790120000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.777281760000000, 0.549560970000000, 0.660790120000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.482434190000000, 0.348900860000000, 0.179395005000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.982434190000000, 0.348900860000000, 0.179395005000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.482434190000000, 0.848900860000000, 0.179395005000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.982434190000000, 0.848900860000000, 0.179395005000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.482434190000000, 0.348900860000000, 0.679395005000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.982434190000000, 0.348900860000000, 0.679395005000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.482434190000000, 0.848900860000000, 0.679395005000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.982434190000000, 0.848900860000000, 0.679395005000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.482434190000000, 0.401099140000000, 0.429395005000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.982434190000000, 0.401099140000000, 0.429395005000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.482434190000000, 0.901099140000000, 0.429395005000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.982434190000000, 0.901099140000000, 0.429395005000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.482434190000000, 0.401099140000000, 0.929395005000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.982434190000000, 0.401099140000000, 0.929395005000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.482434190000000, 0.901099140000000, 0.929395005000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.982434190000000, 0.901099140000000, 0.929395005000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 0.991257270000000, -0.092061420000000, 0.064494860000000 ] - [ -0.107699370000000, 0.988106640000000, 0.089802840000000 ] - [ 0.063456530000000, 0.106616580000000, 0.860839120000000 ]- # 2 (Li) - [ 0.991257270000000, 0.092061420000000, 0.064494860000000 ] - [ 0.107699370000000, 0.988106640000000, -0.089802840000000 ] - [ 0.063456530000000, -0.106616580000000, 0.860839120000000 ]- # 3 (Li) - [ 0.991257270000000, 0.092061420000000, 0.064494860000000 ] - [ 0.107699370000000, 0.988106640000000, -0.089802840000000 ] - [ 0.063456530000000, -0.106616580000000, 0.860839120000000 ]- # 4 (Li) - [ 0.991257270000000, -0.092061420000000, 0.064494860000000 ] - 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