# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f39b5e4-21b6-4ffc-ac1e-7c6d282f483b/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 OsO4 / C2/c (15) / materials id 540783](https://mdr.nims.go.jp/datasets/e8c88875-61c6-4253-bad4-693853363213) ## 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:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.783189105000000, -2.297441780000000, -0.007512350000000 ] # a - [ 4.783189105000000, 2.297441780000000, -0.007512350000000 ] # b - [ -3.846790840000000, 0.000000000000000, 7.793227890000000 ] # c points: - symbol: Os # 1 coordinates: [ 0.748878870000000, 0.251121130000000, 0.750000000000000 ] mass: 190.230000 - symbol: Os # 2 coordinates: [ 0.251121130000000, 0.748878870000000, 0.250000000000000 ] mass: 190.230000 - symbol: O # 3 coordinates: [ 0.848372160000000, 0.918400120000000, 0.805749380000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.081599880000000, 0.151627840000000, 0.694250620000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.151627840000000, 0.081599880000000, 0.194250620000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.918400120000000, 0.848372160000000, 0.305749380000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.418505640000000, 0.353106360000000, 0.579042860000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.646893640000000, 0.581494360000000, 0.920957140000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.581494360000000, 0.646893640000000, 0.420957140000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.353106360000000, 0.418505640000000, 0.079042860000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.104613870094851, -0.217633371323124, 0.051638125164312 ] # a* - [ 0.104613870094851, 0.217633371323124, 0.051638125164312 ] # b* - [ 0.000201686905118, 0.000000000000000, 0.128416089130836 ] # c*unit_cell: lattice: - [ 9.566378210000000, 0.000000000000000, -0.015024700000000 ] # a - [ 0.000000000000000, 4.594883560000000, 0.000000000000000 ] # b - [ -3.846790840000000, 0.000000000000000, 7.793227890000000 ] # c points: - symbol: Os # 1 coordinates: [ 0.500000000000000, 0.751121130000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 2 coordinates: [ 0.500000000000000, 0.248878870000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 2 - symbol: Os # 3 coordinates: [ 0.000000000000000, 0.251121130000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 4 coordinates: [ 0.000000000000000, 0.748878870000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.883386140000000, 0.035013980000000, 0.805749380000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.616613860000000, 0.535013980000000, 0.694250620000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.116613860000000, 0.964986020000000, 0.194250620000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.383386140000000, 0.464986020000000, 0.305749380000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.385806000000000, 0.967300360000000, 0.579042860000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.614194000000000, 0.967300360000000, 0.920957140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.614194000000000, 0.032699640000000, 0.420957140000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.385806000000000, 0.032699640000000, 0.079042860000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.383386140000000, 0.535013980000000, 0.805749380000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.116613860000000, 0.035013980000000, 0.694250620000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.616613860000000, 0.464986020000000, 0.194250620000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.883386140000000, 0.964986020000000, 0.305749380000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.885806000000000, 0.467300360000000, 0.579042860000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.114194000000000, 0.467300360000000, 0.920957140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.114194000000000, 0.532699640000000, 0.420957140000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.885806000000000, 0.532699640000000, 0.079042860000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 9.566378210000000, 0.000000000000000, -0.015024700000000 ] # a - [ 0.000000000000000, 13.784650680000002, 0.000000000000000 ] # b - [ -7.693581680000000, 0.000000000000000, 15.586455780000000 ] # c points: - symbol: Os # 1 coordinates: [ 0.500000000000000, 0.250373710000000, 0.375000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 2 coordinates: [ 0.500000000000000, 0.583707043333333, 0.375000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 3 coordinates: [ 0.500000000000000, 0.917040376666667, 0.375000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 4 coordinates: [ 0.500000000000000, 0.250373710000000, 0.875000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 5 coordinates: [ 0.500000000000000, 0.583707043333333, 0.875000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 6 coordinates: [ 0.500000000000000, 0.917040376666667, 0.875000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 7 coordinates: [ 0.500000000000000, 0.082959623333333, 0.125000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 8 coordinates: [ 0.500000000000000, 0.416292956666667, 0.125000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 9 coordinates: [ 0.500000000000000, 0.749626290000000, 0.125000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 10 coordinates: [ 0.500000000000000, 0.082959623333333, 0.625000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 11 coordinates: [ 0.500000000000000, 0.416292956666667, 0.625000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 12 coordinates: [ 0.500000000000000, 0.749626290000000, 0.625000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 13 coordinates: [ 0.000000000000000, 0.083707043333333, 0.375000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 14 coordinates: [ 0.000000000000000, 0.417040376666667, 0.375000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 15 coordinates: [ 0.000000000000000, 0.750373710000000, 0.375000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 16 coordinates: [ 0.000000000000000, 0.083707043333333, 0.875000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 17 coordinates: [ 0.000000000000000, 0.417040376666667, 0.875000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 18 coordinates: [ 0.000000000000000, 0.750373710000000, 0.875000000000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 19 coordinates: [ 0.000000000000000, 0.249626290000000, 0.125000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 20 coordinates: [ 0.000000000000000, 0.582959623333333, 0.125000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 21 coordinates: [ 0.000000000000000, 0.916292956666667, 0.125000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 22 coordinates: [ 0.000000000000000, 0.249626290000000, 0.625000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 23 coordinates: [ 0.000000000000000, 0.582959623333333, 0.625000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 24 coordinates: [ 0.000000000000000, 0.916292956666667, 0.625000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: O # 25 coordinates: [ 0.883386140000000, 0.011671326666667, 0.402874690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.883386140000000, 0.345004660000000, 0.402874690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.883386140000000, 0.678337993333333, 0.402874690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.883386140000000, 0.011671326666667, 0.902874690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.883386140000000, 0.345004660000000, 0.902874690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.883386140000000, 0.678337993333333, 0.902874690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.616613860000000, 0.178337993333333, 0.347125310000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.616613860000000, 0.511671326666667, 0.347125310000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.616613860000000, 0.845004660000000, 0.347125310000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.616613860000000, 0.178337993333333, 0.847125310000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 35 coordinates: [ 0.616613860000000, 0.511671326666667, 0.847125310000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 36 coordinates: [ 0.616613860000000, 0.845004660000000, 0.847125310000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 37 coordinates: [ 0.116613860000000, 0.321662006666667, 0.097125310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.116613860000000, 0.654995340000000, 0.097125310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.116613860000000, 0.988328673333333, 0.097125310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.116613860000000, 0.321662006666667, 0.597125310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.116613860000000, 0.654995340000000, 0.597125310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.116613860000000, 0.988328673333333, 0.597125310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.383386140000000, 0.154995340000000, 0.152874690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.383386140000000, 0.488328673333333, 0.152874690000000 ] mass: 15.999400 reduced_to: 43 - 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symbol: O # 90 coordinates: [ 0.616613860000000, 0.821662006666667, 0.597125310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 91 coordinates: [ 0.883386140000000, 0.321662006666667, 0.152874690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.883386140000000, 0.654995340000000, 0.152874690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 93 coordinates: [ 0.883386140000000, 0.988328673333333, 0.152874690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 94 coordinates: [ 0.883386140000000, 0.321662006666667, 0.652874690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 95 coordinates: [ 0.883386140000000, 0.654995340000000, 0.652874690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 96 coordinates: [ 0.883386140000000, 0.988328673333333, 0.652874690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 97 coordinates: [ 0.885806000000000, 0.155766786666667, 0.289521430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.885806000000000, 0.489100120000000, 0.289521430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 99 coordinates: [ 0.885806000000000, 0.822433453333333, 0.289521430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 100 coordinates: [ 0.885806000000000, 0.155766786666667, 0.789521430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 101 coordinates: [ 0.885806000000000, 0.489100120000000, 0.789521430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 102 coordinates: [ 0.885806000000000, 0.822433453333333, 0.789521430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 103 coordinates: [ 0.114194000000000, 0.155766786666667, 0.460478570000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 104 coordinates: [ 0.114194000000000, 0.489100120000000, 0.460478570000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 105 coordinates: [ 0.114194000000000, 0.822433453333333, 0.460478570000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 106 coordinates: [ 0.114194000000000, 0.155766786666667, 0.960478570000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 107 coordinates: [ 0.114194000000000, 0.489100120000000, 0.960478570000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 108 coordinates: [ 0.114194000000000, 0.822433453333333, 0.960478570000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 109 coordinates: [ 0.114194000000000, 0.177566546666667, 0.210478570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 110 coordinates: [ 0.114194000000000, 0.510899880000000, 0.210478570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 111 coordinates: [ 0.114194000000000, 0.844233213333333, 0.210478570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 112 coordinates: [ 0.114194000000000, 0.177566546666667, 0.710478570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 113 coordinates: [ 0.114194000000000, 0.510899880000000, 0.710478570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 114 coordinates: [ 0.114194000000000, 0.844233213333333, 0.710478570000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 115 coordinates: [ 0.885806000000000, 0.177566546666667, 0.039521430000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 116 coordinates: [ 0.885806000000000, 0.510899880000000, 0.039521430000000 ] mass: 15.999400 reduced_to: 67 - 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