# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b83e691-4d7a-4ff3-9741-51b265aebb6b/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 NaScAs2O7 / C2 (5) / materials id 550925](https://mdr.nims.go.jp/datasets/110541f6-b1f2-42dc-8b01-972d47bf9cb0) ## 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" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: As # 69 coordinates: [ 0.107660925000000, 0.037638470000000, 0.456853030000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 70 coordinates: [ 0.607660925000000, 0.037638470000000, 0.456853030000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 71 coordinates: [ 0.107660925000000, 0.037638470000000, 0.956853030000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 72 coordinates: [ 0.607660925000000, 0.037638470000000, 0.956853030000000 ] mass: 74.921600 reduced_to: 61 - symbol: Sc # 73 coordinates: [ 0.000000000000000, 0.367815820000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 74 coordinates: [ 0.500000000000000, 0.367815820000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 75 coordinates: [ 0.000000000000000, 0.367815820000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 76 coordinates: [ 0.500000000000000, 0.367815820000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 77 coordinates: [ 0.250000000000000, 0.867815820000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 78 coordinates: [ 0.750000000000000, 0.867815820000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 79 coordinates: [ 0.250000000000000, 0.867815820000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 80 coordinates: [ 0.750000000000000, 0.867815820000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.000000000000000, 0.753653010000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.500000000000000, 0.753653010000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.000000000000000, 0.753653010000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.500000000000000, 0.753653010000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.250000000000000, 0.253653010000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 86 coordinates: [ 0.750000000000000, 0.253653010000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 87 coordinates: [ 0.250000000000000, 0.253653010000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 88 coordinates: [ 0.750000000000000, 0.253653010000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 81born_effective_charge:- # 1 (O) - [ -1.344754330000000, -0.484253950000000, -0.296319920000000 ] - [ -0.623381810000000, -2.660485480000000, -1.040029050000000 ] - [ -0.384730110000000, -1.008274980000000, -1.796928560000000 ]- # 2 (O) - [ -1.631890540000000, -0.258123990000000, -0.666547360000000 ] - [ -0.285334780000000, -1.517079230000000, -0.464973540000000 ] - [ -0.608164490000000, -0.522518970000000, -2.360752930000000 ]- # 3 (O) - [ -2.230786030000000, -0.551585910000000, 0.732899950000000 ] - [ -0.573135540000000, -1.563147700000000, 0.491061060000000 ] - [ 0.716995540000000, 0.524965890000000, -1.802162360000000 ]- # 4 (O) - [ -1.344754330000000, 0.484253950000000, -0.296319920000000 ] - [ 0.623381810000000, -2.660485480000000, 1.040029050000000 ] - [ -0.384730110000000, 1.008274980000000, -1.796928560000000 ]- # 5 (O) - [ -3.426738290000000, -0.000000000000000, 0.601982580000000 ] - [ 0.000000000000000, -1.080544450000000, -0.000000000000000 ] - [ 0.637331610000000, 0.000000000000000, -1.153929020000000 ]- # 6 (O) - [ -2.230786030000000, 0.551585910000000, 0.732899950000000 ] - [ 0.573135540000000, -1.563147700000000, -0.491061060000000 ] - [ 0.716995540000000, -0.524965890000000, -1.802162360000000 ]- # 7 (O) - [ -1.631890540000000, 0.258123990000000, -0.666547360000000 ] - [ 0.285334780000000, -1.517079230000000, 0.464973540000000 ] - [ -0.608164490000000, 0.522518970000000, -2.360752930000000 ]- # 8 (As) - [ 4.308854660000000, 0.223825460000000, -0.193445130000000 ] - [ 0.550017150000000, 3.587166330000000, 0.441698980000000 ] - [ -0.046653480000000, 0.258464840000000, 3.729585420000000 ]- # 9 (As) - [ 4.308854660000000, -0.223825460000000, -0.193445130000000 ] - [ -0.550017150000000, 3.587166330000000, -0.441698980000000 ] - [ -0.046653480000000, -0.258464840000000, 3.729585420000000 ]- # 10 (Sc) - [ 4.112872900000000, 0.000000000000000, 0.216645040000000 ] - [ 0.000000000000000, 4.192685220000000, -0.000000000000000 ] - [ -0.040770880000000, 0.000000000000000, 4.493029370000000 ]- # 11 (Na) - [ 1.111017870000000, -0.000000000000000, 0.028197300000000 ] - [ 0.000000000000000, 1.194951380000000, -0.000000000000000 ] - [ 0.048544360000000, -0.000000000000000, 1.121416510000000 ]dielectric_constant: - [ 3.438992620000000, 0.000000000000000, -0.031360630000000 ] - [ 0.000000000000000, 3.309581750000000, 0.000000000000000 ] - [ -0.031359770000000, 0.000000000000000, 3.385585180000000 ]displacements:- atom: 1 displacement: [ 0.0099999997315982, 0.0000000000000000, 0.0000023169020499 ] forces: - [ -0.0454364800000000, -0.0451768400000000, -0.0308386600000000 ] - [ 0.0009979900000000, -0.0000350800000000, 0.0009078500000000 ] - [ -0.0015445400000000, -0.0013637700000000, -0.0001444500000000 ] - [ 0.0008725100000000, 0.0001649300000000, 0.0012292200000000 ] - 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