# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4ea96c1-07da-49aa-9ac7-ef10949e63fd/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 Na3ScSi2O7 / Pnma (62) / materials id 557463](https://mdr.nims.go.jp/datasets/af2a5c61-26c1-4a44-90e2-8d8d1eca9b03) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.362531400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.090585830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.357133130000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.345923120000000, 0.406833660000000, 0.020161080000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.654076880000000, 0.906833660000000, 0.979838920000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.154076880000000, 0.593166340000000, 0.520161080000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.980490980000000, 0.750000000000000, 0.983902410000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.845923120000000, 0.093166340000000, 0.479838920000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.519509020000000, 0.250000000000000, 0.483902410000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.345923120000000, 0.093166340000000, 0.020161080000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.154076880000000, 0.906833660000000, 0.520161080000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.845923120000000, 0.406833660000000, 0.479838920000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.480490980000000, 0.750000000000000, 0.516097590000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.654076880000000, 0.593166340000000, 0.979838920000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.019509020000000, 0.250000000000000, 0.016097590000000 ] mass: 22.989769 - symbol: Sc # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Si # 17 coordinates: [ 0.175951520000000, 0.131349550000000, 0.513067970000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.324048480000000, 0.631349550000000, 0.013067970000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.175951520000000, 0.368650450000000, 0.513067970000000 ] mass: 28.085500 - 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symbol: Na # 12 coordinates: [ 0.019509020000000, 0.250000000000000, 0.016097590000000 ] mass: 22.989769 reduced_to: 12 - symbol: Sc # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 14 - symbol: Sc # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 15 - symbol: Sc # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.175951520000000, 0.131349550000000, 0.513067970000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.324048480000000, 0.631349550000000, 0.013067970000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.175951520000000, 0.368650450000000, 0.513067970000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.824048480000000, 0.868650450000000, 0.486932030000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.824048480000000, 0.631349550000000, 0.486932030000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.675951520000000, 0.131349550000000, 0.986932030000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.324048480000000, 0.868650450000000, 0.013067970000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.675951520000000, 0.368650450000000, 0.986932030000000 ] mass: 28.085500 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.347411220000000, 0.119921830000000, 0.471822890000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.089897040000000, 0.441575130000000, 0.318908330000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.910102960000000, 0.558424870000000, 0.681091670000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.870796420000000, 0.607093820000000, 0.199689050000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.089897040000000, 0.058424870000000, 0.318908330000000 ] mass: 15.999400 reduced_to: 29 - 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symbol: Na # 3 coordinates: [ 0.654076880000000, 0.906833660000000, 0.489919460000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.654076880000000, 0.906833660000000, 0.989919460000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.154076880000000, 0.593166340000000, 0.260080540000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.154076880000000, 0.593166340000000, 0.760080540000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.980490980000000, 0.750000000000000, 0.491951205000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.980490980000000, 0.750000000000000, 0.991951205000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.845923120000000, 0.093166340000000, 0.239919460000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.845923120000000, 0.093166340000000, 0.739919460000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.519509020000000, 0.250000000000000, 0.241951205000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.519509020000000, 0.250000000000000, 0.741951205000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.345923120000000, 0.093166340000000, 0.010080540000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.345923120000000, 0.093166340000000, 0.510080540000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.154076880000000, 0.906833660000000, 0.260080540000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.154076880000000, 0.906833660000000, 0.760080540000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.845923120000000, 0.406833660000000, 0.239919460000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.845923120000000, 0.406833660000000, 0.739919460000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.480490980000000, 0.750000000000000, 0.258048795000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.480490980000000, 0.750000000000000, 0.758048795000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.654076880000000, 0.593166340000000, 0.489919460000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.654076880000000, 0.593166340000000, 0.989919460000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.019509020000000, 0.250000000000000, 0.008048795000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.019509020000000, 0.250000000000000, 0.508048795000000 ] mass: 22.989769 reduced_to: 23 - symbol: Sc # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 27 - symbol: Sc # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 27 - symbol: Sc # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 31 - symbol: Sc # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.175951520000000, 0.131349550000000, 0.256533985000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.175951520000000, 0.131349550000000, 0.756533985000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.324048480000000, 0.631349550000000, 0.006533985000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.324048480000000, 0.631349550000000, 0.506533985000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.175951520000000, 0.368650450000000, 0.256533985000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.175951520000000, 0.368650450000000, 0.756533985000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.824048480000000, 0.868650450000000, 0.243466015000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.824048480000000, 0.868650450000000, 0.743466015000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.824048480000000, 0.631349550000000, 0.243466015000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.824048480000000, 0.631349550000000, 0.743466015000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.675951520000000, 0.131349550000000, 0.493466015000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.675951520000000, 0.131349550000000, 0.993466015000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.324048480000000, 0.868650450000000, 0.006533985000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.324048480000000, 0.868650450000000, 0.506533985000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.675951520000000, 0.368650450000000, 0.493466015000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.675951520000000, 0.368650450000000, 0.993466015000000 ] mass: 28.085500 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.347411220000000, 0.119921830000000, 0.235911445000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.347411220000000, 0.119921830000000, 0.735911445000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.089897040000000, 0.441575130000000, 0.159454165000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.089897040000000, 0.441575130000000, 0.659454165000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.910102960000000, 0.558424870000000, 0.340545835000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.910102960000000, 0.558424870000000, 0.840545835000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.870796420000000, 0.607093820000000, 0.099844525000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.870796420000000, 0.607093820000000, 0.599844525000000 ] mass: 15.999400 reduced_to: 55 - 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