# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0eebab28-855d-480c-8297-6613556d5121/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 Sr3UO6 / P2_1/c (14) / materials id 3956](https://mdr.nims.go.jp/datasets/47aec8ea-edc3-4324-8d7d-fd9bdef0951f) ## 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, 1 ]primitive_cell: lattice: - [ 5.978000570000000, 0.000000000000000, 0.004518920000000 ] # a - [ 0.000000000000000, 6.209135050000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.894581250000000, 0.562194370000000, 0.274903850000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.333164130000000, 0.322570930000000, 0.551234360000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.666835870000000, 0.822570930000000, 0.948765640000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.727547760000000, 0.949427500000000, 0.243352470000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.272452240000000, 0.449427500000000, 0.256647530000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.727547760000000, 0.550572500000000, 0.743352470000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.272452240000000, 0.050572500000000, 0.756647530000000 ] mass: 87.620000 - symbol: U # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: U # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reciprocal_lattice: # without 2pi - [ 0.167192727204652, 0.000000000000000, 0.115465967695111 ] # a* - [ 0.000000000000000, 0.161053027828731, 0.000000000000000 ] # b* - [ -0.000088116429495, 0.000000000000000, 0.116567690011189 ] # c*unit_cell: lattice: - [ 5.978000570000000, 0.000000000000000, 0.004518920000000 ] # a - [ 0.000000000000000, 6.209135050000000, 0.000000000000000 ] # b - [ -5.921500380000000, 0.000000000000000, 8.574230289999999 ] # c points: - symbol: O # 1 coordinates: [ 0.252381130000000, 0.773043670000000, 0.577434440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.747618870000000, 0.273043670000000, 0.922565560000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.666835870000000, 0.677429070000000, 0.448765640000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.333164130000000, 0.177429070000000, 0.051234360000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.727547760000000, 0.949427500000000, 0.243352470000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.272452240000000, 0.449427500000000, 0.256647530000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.727547760000000, 0.550572500000000, 0.743352470000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.272452240000000, 0.050572500000000, 0.756647530000000 ] mass: 87.620000 reduced_to: 18 - symbol: U # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 19 - symbol: U # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 20supercell: lattice: - [ 11.956001140000000, 0.000000000000000, 0.009037840000000 ] # a - [ 0.000000000000000, 12.418270100000001, 0.000000000000000 ] # b - [ -5.921500380000000, 0.000000000000000, 8.574230289999999 ] # c points: - symbol: O # 1 coordinates: [ 0.126190565000000, 0.386521835000000, 0.577434440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.626190565000000, 0.386521835000000, 0.577434440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.126190565000000, 0.886521835000000, 0.577434440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.626190565000000, 0.886521835000000, 0.577434440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.373809435000000, 0.136521835000000, 0.922565560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.873809435000000, 0.136521835000000, 0.922565560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.373809435000000, 0.636521835000000, 0.922565560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.873809435000000, 0.636521835000000, 0.922565560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.333417935000000, 0.338714535000000, 0.448765640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.833417935000000, 0.338714535000000, 0.448765640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.333417935000000, 0.838714535000000, 0.448765640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.833417935000000, 0.838714535000000, 0.448765640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.166582065000000, 0.088714535000000, 0.051234360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.666582065000000, 0.088714535000000, 0.051234360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.166582065000000, 0.588714535000000, 0.051234360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.666582065000000, 0.588714535000000, 0.051234360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.447290625000000, 0.468902815000000, 0.774903850000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 27 coordinates: [ 0.126190565000000, 0.863478165000000, 0.077434440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.626190565000000, 0.863478165000000, 0.077434440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.373809435000000, 0.113478165000000, 0.422565560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.873809435000000, 0.113478165000000, 0.422565560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.373809435000000, 0.613478165000000, 0.422565560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.873809435000000, 0.613478165000000, 0.422565560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.052709375000000, 0.031097185000000, 0.225096150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.552709375000000, 0.031097185000000, 0.225096150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.052709375000000, 0.531097185000000, 0.225096150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.552709375000000, 0.531097185000000, 0.225096150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.447290625000000, 0.281097185000000, 0.274903850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.947290625000000, 0.281097185000000, 0.274903850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.447290625000000, 0.781097185000000, 0.274903850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.947290625000000, 0.781097185000000, 0.274903850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.166582065000000, 0.161285465000000, 0.551234360000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.666582065000000, 0.161285465000000, 0.551234360000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.166582065000000, 0.661285465000000, 0.551234360000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.666582065000000, 0.661285465000000, 0.551234360000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.333417935000000, 0.411285465000000, 0.948765640000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.833417935000000, 0.411285465000000, 0.948765640000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.333417935000000, 0.911285465000000, 0.948765640000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.833417935000000, 0.911285465000000, 0.948765640000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.363773880000000, 0.474713750000000, 0.243352470000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.863773880000000, 0.474713750000000, 0.243352470000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.363773880000000, 0.974713750000000, 0.243352470000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.863773880000000, 0.974713750000000, 0.243352470000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.136226120000000, 0.224713750000000, 0.256647530000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.636226120000000, 0.224713750000000, 0.256647530000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.136226120000000, 0.724713750000000, 0.256647530000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.636226120000000, 0.724713750000000, 0.256647530000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 65 coordinates: [ 0.363773880000000, 0.275286250000000, 0.743352470000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.863773880000000, 0.275286250000000, 0.743352470000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.363773880000000, 0.775286250000000, 0.743352470000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.863773880000000, 0.775286250000000, 0.743352470000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.136226120000000, 0.025286250000000, 0.756647530000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.636226120000000, 0.025286250000000, 0.756647530000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.136226120000000, 0.525286250000000, 0.756647530000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.636226120000000, 0.525286250000000, 0.756647530000000 ] mass: 87.620000 reduced_to: 69 - symbol: U # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 77 - symbol: U # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 77 - symbol: U # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 77 - symbol: U # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.043185730000000, -0.913917890000000, -0.399350500000000 ] - [ -0.910200180000000, -2.964652930000000, -0.660712050000000 ] - [ -0.348203430000000, -0.631840840000000, -1.559178850000000 ]- # 2 (O) - [ -2.043185730000000, 0.913917890000000, -0.399350500000000 ] - [ 0.910200180000000, -2.964652930000000, 0.660712050000000 ] - [ -0.348203430000000, 0.631840840000000, -1.559178850000000 ]- # 3 (O) - [ -2.880361550000000, 0.989245380000000, -0.349634590000000 ] - [ 0.999899150000000, -2.131724090000000, 0.183585390000000 ] - [ -0.371492120000000, 0.136004690000000, -1.476627660000000 ]- # 4 (O) - [ -2.880361550000000, -0.989245380000000, -0.349634590000000 ] - [ -0.999899150000000, -2.131724090000000, -0.183585390000000 ] - [ -0.371492120000000, -0.136004690000000, -1.476627660000000 ]- # 5 (O) - [ -1.768446080000000, -0.064534060000000, 0.627269840000000 ] - [ -0.071734160000000, -1.444929120000000, -0.455170370000000 ] - [ 0.632384490000000, -0.384888020000000, -3.299051360000000 ]- # 6 (O) - [ -1.768446080000000, 0.064534060000000, 0.627269840000000 ] - [ 0.071734160000000, -1.444929120000000, 0.455170370000000 ] - [ 0.632384490000000, 0.384888020000000, -3.299051360000000 ]- # 7 (O) - [ -2.043185730000000, 0.913917890000000, -0.399350500000000 ] - [ 0.910200180000000, -2.964652930000000, 0.660712050000000 ] - [ -0.348203430000000, 0.631840840000000, -1.559178850000000 ]- # 8 (O) - [ -2.043185730000000, -0.913917890000000, -0.399350500000000 ] - [ -0.910200180000000, -2.964652930000000, -0.660712050000000 ] - [ -0.348203430000000, -0.631840840000000, -1.559178850000000 ]- # 9 (O) - [ -1.768446080000000, -0.064534060000000, 0.627269840000000 ] - [ -0.071734160000000, -1.444929120000000, -0.455170370000000 ] - [ 0.632384490000000, -0.384888020000000, -3.299051360000000 ]- # 10 (O) - [ -1.768446080000000, 0.064534060000000, 0.627269840000000 ] - [ 0.071734160000000, -1.444929120000000, 0.455170370000000 ] - [ 0.632384490000000, 0.384888020000000, -3.299051360000000 ]- # 11 (O) - [ -2.880361550000000, 0.989245380000000, -0.349634590000000 ] - [ 0.999899150000000, -2.131724090000000, 0.183585390000000 ] - [ -0.371492120000000, 0.136004690000000, -1.476627660000000 ]- # 12 (O) - [ -2.880361550000000, -0.989245380000000, -0.349634590000000 ] - [ -0.999899150000000, -2.131724090000000, -0.183585390000000 ] - [ -0.371492120000000, -0.136004690000000, -1.476627660000000 ]- # 13 (Sr) - [ 2.842131530000000, 0.231264530000000, -0.332659000000000 ] - [ -0.138813070000000, 3.056195230000000, 0.120385920000000 ] - [ 0.271088810000000, 0.235613740000000, 2.843953930000000 ]- # 14 (Sr) - [ 2.842131530000000, -0.231264530000000, -0.332659000000000 ] - [ 0.138813070000000, 3.056195230000000, -0.120385920000000 ] - [ 0.271088810000000, -0.235613740000000, 2.843953930000000 ]- # 15 (Sr) - [ 2.603358690000000, -0.099253390000000, 0.163867160000000 ] - [ -0.228026860000000, 2.527602270000000, -0.042931090000000 ] - [ -0.053045500000000, -0.223495410000000, 2.353841270000000 ]- # 16 (Sr) - [ 2.603358690000000, 0.099253390000000, 0.163867160000000 ] - [ 0.228026860000000, 2.527602270000000, 0.042931090000000 ] - [ -0.053045500000000, 0.223495410000000, 2.353841270000000 ]- # 17 (Sr) - [ 2.603358690000000, 0.099253390000000, 0.163867160000000 ] - [ 0.228026860000000, 2.527602270000000, 0.042931090000000 ] - [ -0.053045500000000, 0.223495410000000, 2.353841270000000 ]- # 18 (Sr) - [ 2.603358690000000, -0.099253390000000, 0.163867160000000 ] - [ -0.228026860000000, 2.527602270000000, -0.042931090000000 ] - [ -0.053045500000000, -0.223495410000000, 2.353841270000000 ]- # 19 (U) - [ 5.335137810000000, 0.151071490000000, 0.248355190000000 ] - [ 0.086793750000000, 4.971212540000000, -0.148546840000000 ] - [ 0.009624290000000, -0.070543520000000, 5.118079240000000 ]- # 20 (U) - [ 5.335137810000000, -0.151071490000000, 0.248355190000000 ] - [ -0.086793750000000, 4.971212540000000, 0.148546840000000 ] - [ 0.009624290000000, 0.070543520000000, 5.118079240000000 ]dielectric_constant: - 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