# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d3f4ff2-d35e-4834-8ebd-ffd5220e03c6/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 Na2UO4 / Pccn (56) / materials id 669528](https://mdr.nims.go.jp/datasets/a1c34bed-0798-4fda-943d-e92a40b51f1a) ## 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: "Pccn" number: 56 Hall_symbol: "-P 2ab 2ac"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.872168180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.079688170000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.859831430000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.471112060000000, 0.657753470000000, 0.538256610000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.028887940000000, 0.842246530000000, 0.538256610000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.471112060000000, 0.842246530000000, 0.038256610000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.971112060000000, 0.157753470000000, 0.461743390000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.028887940000000, 0.657753470000000, 0.038256610000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.528887940000000, 0.342246530000000, 0.461743390000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.971112060000000, 0.342246530000000, 0.961743390000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.528887940000000, 0.157753470000000, 0.961743390000000 ] mass: 22.989769 - symbol: U # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: U # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: O # 13 coordinates: [ 0.814490210000000, 0.527128520000000, 0.812810030000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.434150320000000, 0.844134640000000, 0.468965180000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.685509790000000, 0.527128520000000, 0.312810030000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.314490210000000, 0.027128520000000, 0.187189970000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.934150320000000, 0.344134640000000, 0.531034820000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.065849680000000, 0.655865360000000, 0.468965180000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.185509790000000, 0.027128520000000, 0.687189970000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.185509790000000, 0.472871480000000, 0.187189970000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.565849680000000, 0.344134640000000, 0.031034820000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.314490210000000, 0.472871480000000, 0.687189970000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.814490210000000, 0.972871480000000, 0.312810030000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.934150320000000, 0.155865360000000, 0.031034820000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.434150320000000, 0.655865360000000, 0.968965180000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.685509790000000, 0.972871480000000, 0.812810030000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.565849680000000, 0.155865360000000, 0.531034820000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.065849680000000, 0.844134640000000, 0.968965180000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.170294850104242, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.082783593907954, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170653373214867 ] # c*unit_cell: lattice: - [ 5.872168180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.079688170000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.859831430000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.471112060000000, 0.657753470000000, 0.538256610000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.028887940000000, 0.842246530000000, 0.538256610000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.471112060000000, 0.842246530000000, 0.038256610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.971112060000000, 0.157753470000000, 0.461743390000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.028887940000000, 0.657753470000000, 0.038256610000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.528887940000000, 0.342246530000000, 0.461743390000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.971112060000000, 0.342246530000000, 0.961743390000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.528887940000000, 0.157753470000000, 0.961743390000000 ] mass: 22.989769 reduced_to: 8 - symbol: U # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: U # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 10 - symbol: U # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 11 - symbol: U # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.814490210000000, 0.527128520000000, 0.812810030000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.434150320000000, 0.844134640000000, 0.468965180000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.685509790000000, 0.527128520000000, 0.312810030000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.314490210000000, 0.027128520000000, 0.187189970000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.934150320000000, 0.344134640000000, 0.531034820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.065849680000000, 0.655865360000000, 0.468965180000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.185509790000000, 0.027128520000000, 0.687189970000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.185509790000000, 0.472871480000000, 0.187189970000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.565849680000000, 0.344134640000000, 0.031034820000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.314490210000000, 0.472871480000000, 0.687189970000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.814490210000000, 0.972871480000000, 0.312810030000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.934150320000000, 0.155865360000000, 0.031034820000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.434150320000000, 0.655865360000000, 0.968965180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.685509790000000, 0.972871480000000, 0.812810030000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.565849680000000, 0.155865360000000, 0.531034820000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.065849680000000, 0.844134640000000, 0.968965180000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.744336360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.079688170000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.719662860000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.235556030000000, 0.657753470000000, 0.269128305000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.735556030000000, 0.657753470000000, 0.269128305000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.235556030000000, 0.657753470000000, 0.769128305000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.735556030000000, 0.657753470000000, 0.769128305000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.014443970000000, 0.842246530000000, 0.269128305000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.514443970000000, 0.842246530000000, 0.269128305000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.014443970000000, 0.842246530000000, 0.769128305000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.514443970000000, 0.842246530000000, 0.769128305000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.235556030000000, 0.842246530000000, 0.019128305000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.735556030000000, 0.842246530000000, 0.019128305000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.235556030000000, 0.842246530000000, 0.519128305000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.735556030000000, 0.842246530000000, 0.519128305000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.485556030000000, 0.157753470000000, 0.230871695000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.985556030000000, 0.157753470000000, 0.230871695000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.485556030000000, 0.157753470000000, 0.730871695000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.985556030000000, 0.157753470000000, 0.730871695000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.014443970000000, 0.657753470000000, 0.019128305000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.514443970000000, 0.657753470000000, 0.019128305000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.014443970000000, 0.657753470000000, 0.519128305000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.514443970000000, 0.657753470000000, 0.519128305000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.264443970000000, 0.342246530000000, 0.230871695000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.764443970000000, 0.342246530000000, 0.230871695000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.264443970000000, 0.342246530000000, 0.730871695000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.764443970000000, 0.342246530000000, 0.730871695000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.485556030000000, 0.342246530000000, 0.480871695000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.985556030000000, 0.342246530000000, 0.480871695000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.485556030000000, 0.342246530000000, 0.980871695000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.985556030000000, 0.342246530000000, 0.980871695000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.264443970000000, 0.157753470000000, 0.480871695000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.764443970000000, 0.157753470000000, 0.480871695000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.264443970000000, 0.157753470000000, 0.980871695000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.764443970000000, 0.157753470000000, 0.980871695000000 ] mass: 22.989769 reduced_to: 29 - symbol: U # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 35 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 37 - symbol: U # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 37 - symbol: U # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 37 - symbol: U # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 37 - symbol: U # 41 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 41 - symbol: U # 42 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 41 - symbol: U # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 41 - symbol: U # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 41 - symbol: U # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 45 - symbol: U # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 45 - symbol: U # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 45 - symbol: U # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.407245105000000, 0.527128520000000, 0.406405015000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.907245105000000, 0.527128520000000, 0.406405015000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.407245105000000, 0.527128520000000, 0.906405015000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.907245105000000, 0.527128520000000, 0.906405015000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.217075160000000, 0.844134640000000, 0.234482590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.717075160000000, 0.844134640000000, 0.234482590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.217075160000000, 0.844134640000000, 0.734482590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.717075160000000, 0.844134640000000, 0.734482590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.342754895000000, 0.527128520000000, 0.156405015000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.842754895000000, 0.527128520000000, 0.156405015000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.342754895000000, 0.527128520000000, 0.656405015000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.842754895000000, 0.527128520000000, 0.656405015000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.157245105000000, 0.027128520000000, 0.093594985000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.657245105000000, 0.027128520000000, 0.093594985000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.157245105000000, 0.027128520000000, 0.593594985000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.657245105000000, 0.027128520000000, 0.593594985000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.467075160000000, 0.344134640000000, 0.265517410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.967075160000000, 0.344134640000000, 0.265517410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.467075160000000, 0.344134640000000, 0.765517410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.967075160000000, 0.344134640000000, 0.765517410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.032924840000000, 0.655865360000000, 0.234482590000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.532924840000000, 0.655865360000000, 0.234482590000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.032924840000000, 0.655865360000000, 0.734482590000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.532924840000000, 0.655865360000000, 0.734482590000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.092754895000000, 0.027128520000000, 0.343594985000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.592754895000000, 0.027128520000000, 0.343594985000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.092754895000000, 0.027128520000000, 0.843594985000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.592754895000000, 0.027128520000000, 0.843594985000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.092754895000000, 0.472871480000000, 0.093594985000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.592754895000000, 0.472871480000000, 0.093594985000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.092754895000000, 0.472871480000000, 0.593594985000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.592754895000000, 0.472871480000000, 0.593594985000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.282924840000000, 0.344134640000000, 0.015517410000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.782924840000000, 0.344134640000000, 0.015517410000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.282924840000000, 0.344134640000000, 0.515517410000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.782924840000000, 0.344134640000000, 0.515517410000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.157245105000000, 0.472871480000000, 0.343594985000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.657245105000000, 0.472871480000000, 0.343594985000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.157245105000000, 0.472871480000000, 0.843594985000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.657245105000000, 0.472871480000000, 0.843594985000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.407245105000000, 0.972871480000000, 0.156405015000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.907245105000000, 0.972871480000000, 0.156405015000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.407245105000000, 0.972871480000000, 0.656405015000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.907245105000000, 0.972871480000000, 0.656405015000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.467075160000000, 0.155865360000000, 0.015517410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.967075160000000, 0.155865360000000, 0.015517410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.467075160000000, 0.155865360000000, 0.515517410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.967075160000000, 0.155865360000000, 0.515517410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.217075160000000, 0.655865360000000, 0.484482590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.717075160000000, 0.655865360000000, 0.484482590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.217075160000000, 0.655865360000000, 0.984482590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.717075160000000, 0.655865360000000, 0.984482590000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.342754895000000, 0.972871480000000, 0.406405015000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.842754895000000, 0.972871480000000, 0.406405015000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.342754895000000, 0.972871480000000, 0.906405015000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.842754895000000, 0.972871480000000, 0.906405015000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.282924840000000, 0.155865360000000, 0.265517410000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.782924840000000, 0.155865360000000, 0.265517410000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.282924840000000, 0.155865360000000, 0.765517410000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.782924840000000, 0.155865360000000, 0.765517410000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.032924840000000, 0.844134640000000, 0.484482590000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.532924840000000, 0.844134640000000, 0.484482590000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.032924840000000, 0.844134640000000, 0.984482590000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.532924840000000, 0.844134640000000, 0.984482590000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.058577380000000, 0.013475710000000, -0.023839080000000 ] - [ 0.029867220000000, 1.241740800000000, -0.070703600000000 ] - [ -0.065637420000000, 0.000265910000000, 1.065804090000000 ]- # 2 (Na) - [ 1.058577380000000, 0.013475710000000, 0.023839080000000 ] - [ 0.029867220000000, 1.241740800000000, 0.070703600000000 ] - [ 0.065637420000000, -0.000265910000000, 1.065804090000000 ]- # 3 (Na) - [ 1.058577380000000, -0.013475710000000, -0.023839080000000 ] - [ -0.029867220000000, 1.241740800000000, 0.070703600000000 ] - [ -0.065637420000000, -0.000265910000000, 1.065804090000000 ]- # 4 (Na) - [ 1.058577380000000, 0.013475710000000, 0.023839080000000 ] - [ 0.029867220000000, 1.241740800000000, 0.070703600000000 ] - [ 0.065637420000000, -0.000265910000000, 1.065804090000000 ]- # 5 (Na) - [ 1.058577380000000, -0.013475710000000, 0.023839080000000 ] - [ -0.029867220000000, 1.241740800000000, -0.070703600000000 ] - [ 0.065637420000000, 0.000265910000000, 1.065804090000000 ]- # 6 (Na) - [ 1.058577380000000, 0.013475710000000, -0.023839080000000 ] - [ 0.029867220000000, 1.241740800000000, -0.070703600000000 ] - [ -0.065637420000000, 0.000265910000000, 1.065804090000000 ]- # 7 (Na) - [ 1.058577380000000, -0.013475710000000, 0.023839080000000 ] - [ -0.029867220000000, 1.241740800000000, -0.070703600000000 ] - [ 0.065637420000000, 0.000265910000000, 1.065804090000000 ]- # 8 (Na) - [ 1.058577380000000, -0.013475710000000, -0.023839080000000 ] - [ -0.029867220000000, 1.241740800000000, 0.070703600000000 ] - [ -0.065637420000000, -0.000265910000000, 1.065804090000000 ]- # 9 (U) - [ 6.613920810000000, -0.349782320000000, 0.965951330000000 ] - [ 0.408540550000000, 4.470475490000000, 0.254588920000000 ] - [ -0.846796670000000, 0.165106230000000, 6.484040230000001 ]- # 10 (U) - [ 6.613920810000000, 0.349782320000000, -0.965951330000000 ] - [ -0.408540550000000, 4.470475490000000, 0.254588920000000 ] - [ 0.846796670000000, 0.165106230000000, 6.484040230000002 ]- # 11 (U) - [ 6.613920810000000, 0.349782320000000, 0.965951330000000 ] - [ -0.408540550000000, 4.470475490000000, -0.254588920000000 ] - [ -0.846796670000000, -0.165106230000000, 6.484040230000002 ]- # 12 (U) - [ 6.613920810000000, -0.349782320000000, -0.965951330000000 ] - [ 0.408540550000000, 4.470475490000000, -0.254588920000000 ] - [ 0.846796670000000, -0.165106230000000, 6.484040230000002 ]- # 13 (O) - [ -3.314749580000000, -0.036667180000000, 2.196798810000001 ] - [ -0.053294650000000, -0.594552270000000, -0.052548810000000 ] - [ 2.196256660000000, -0.074011610000000, -3.341252250000001 ]- # 14 (O) - [ -1.050788200000000, -0.415045420000000, -0.083094760000000 ] - [ -0.417779460000000, -2.882426270000000, -0.178018560000000 ] - [ 0.043095670000000, -0.137808640000000, -0.966571960000000 ]- # 15 (O) - [ -3.314749580000000, 0.036667180000000, -2.196798810000001 ] - [ 0.053294650000000, -0.594552270000000, -0.052548810000000 ] - [ -2.196256659999999, -0.074011610000000, -3.341252250000001 ]- # 16 (O) - [ -3.314749580000000, -0.036667180000000, -2.196798810000001 ] - [ -0.053294650000000, -0.594552270000000, 0.052548810000000 ] - [ -2.196256659999999, 0.074011610000000, -3.341252250000001 ]- # 17 (O) - [ -1.050788200000000, -0.415045420000000, 0.083094760000000 ] - [ -0.417779460000000, -2.882426270000000, 0.178018560000000 ] - [ -0.043095670000000, 0.137808640000000, -0.966571960000000 ]- # 18 (O) - [ -1.050788200000000, -0.415045420000000, 0.083094760000000 ] - [ -0.417779460000000, -2.882426270000000, 0.178018560000000 ] - [ -0.043095670000000, 0.137808640000000, -0.966571960000000 ]- # 19 (O) - [ -3.314749580000000, 0.036667180000000, 2.196798810000001 ] - [ 0.053294650000000, -0.594552270000000, 0.052548810000000 ] - [ 2.196256659999999, 0.074011610000000, -3.341252250000001 ]- # 20 (O) - [ -3.314749580000000, -0.036667180000000, 2.196798810000001 ] - [ -0.053294650000000, -0.594552270000000, -0.052548810000000 ] - [ 2.196256659999999, -0.074011610000000, -3.341252250000001 ]- # 21 (O) - [ -1.050788200000000, 0.415045420000000, -0.083094760000000 ] - [ 0.417779460000000, -2.882426270000000, 0.178018560000000 ] - [ 0.043095670000000, 0.137808640000000, -0.966571960000000 ]- # 22 (O) - [ -3.314749580000000, 0.036667180000000, -2.196798810000001 ] - [ 0.053294650000000, -0.594552270000000, -0.052548810000000 ] - [ -2.196256659999999, -0.074011610000000, -3.341252250000001 ]- # 23 (O) - [ -3.314749580000000, 0.036667180000000, 2.196798810000001 ] - [ 0.053294650000000, -0.594552270000000, 0.052548810000000 ] - [ 2.196256659999999, 0.074011610000000, -3.341252250000001 ]- # 24 (O) - [ -1.050788200000000, 0.415045420000000, 0.083094760000000 ] - [ 0.417779460000000, -2.882426270000000, -0.178018560000000 ] - [ -0.043095670000000, -0.137808640000000, -0.966571960000000 ]- # 25 (O) - [ -1.050788200000000, 0.415045420000000, -0.083094760000000 ] - [ 0.417779460000000, -2.882426270000000, 0.178018560000000 ] - [ 0.043095670000000, 0.137808640000000, -0.966571960000000 ]- # 26 (O) - [ -3.314749580000000, -0.036667180000000, -2.196798810000001 ] - [ -0.053294650000000, -0.594552270000000, 0.052548810000000 ] - [ -2.196256659999999, 0.074011610000000, -3.341252250000001 ]- # 27 (O) - [ -1.050788200000000, -0.415045420000000, -0.083094760000000 ] - [ -0.417779460000000, -2.882426270000000, -0.178018560000000 ] - [ 0.043095670000000, -0.137808640000000, -0.966571960000000 ]- # 28 (O) - [ -1.050788200000000, 0.415045420000000, 0.083094760000000 ] - [ 0.417779460000000, -2.882426270000000, -0.178018560000000 ] - [ -0.043095670000000, -0.137808640000000, -0.966571960000000 ]dielectric_constant: - [ 4.327841650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.154380370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.306146980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0234877800000000, 0.0010589700000000, 0.0017960100000000 ] - 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