# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ce1be62-b32a-4bb7-8ec2-ffdaab4aa123/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 Cd2As2O7 / C2/m (12) / materials id 10486](https://mdr.nims.go.jp/datasets/a34359c4-7e01-484a-8ba7-a3921920b16f) ## 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/m" number: 12 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 # 9 coordinates: [ 0.228779930000000, 0.228779930000000, 0.909290740000000 ] mass: 74.921600 - symbol: Cd # 10 coordinates: [ 0.303643090000000, 0.696356910000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.696356910000000, 0.303643090000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.143322846099374, -0.110171225088324, 0.029823714453616 ] # a* - [ 0.143322846099374, 0.110171225088324, 0.029823714453616 ] # b* - [ -0.000562858136059, 0.000000000000000, 0.209097011913704 ] # c*unit_cell: lattice: - [ 6.973348630000000, 0.000000000000000, 0.018771220000000 ] # a - [ 0.000000000000000, 9.076780250000001, 0.000000000000000 ] # b - [ -0.994615640000000, 0.000000000000000, 4.779791750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.236442040000000, 0.844566920000000, 0.723492910000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.763557960000000, 0.844566920000000, 0.276507090000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.763557960000000, 0.155433080000000, 0.276507090000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.236442040000000, 0.155433080000000, 0.723492910000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.388000120000000, 0.000000000000000, 0.216848620000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.611999880000000, 0.000000000000000, 0.783151380000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.736442040000000, 0.344566920000000, 0.723492910000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.263557960000000, 0.344566920000000, 0.276507090000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 10 coordinates: [ 0.263557960000000, 0.655433080000000, 0.276507090000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 11 coordinates: [ 0.736442040000000, 0.655433080000000, 0.723492910000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 13 coordinates: [ 0.888000120000000, 0.500000000000000, 0.216848620000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 14 coordinates: [ 0.111999880000000, 0.500000000000000, 0.783151380000000 ] mass: 15.999400 reduced_to: 7 - symbol: As # 15 coordinates: [ 0.771220070000000, 0.000000000000000, 0.090709260000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.228779930000000, 0.000000000000000, 0.909290740000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.271220070000000, 0.500000000000000, 0.090709260000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 18 coordinates: [ 0.728779930000000, 0.500000000000000, 0.909290740000000 ] mass: 74.921600 reduced_to: 16 - symbol: Cd # 19 coordinates: [ 0.500000000000000, 0.196356910000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.803643090000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 20 - 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symbol: O # 42 coordinates: [ 0.868221020000000, 0.655433080000000, 0.361746455000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.368221020000000, 0.655433080000000, 0.861746455000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 44 coordinates: [ 0.868221020000000, 0.655433080000000, 0.861746455000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 49 coordinates: [ 0.444000060000000, 0.500000000000000, 0.108424310000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.944000060000000, 0.500000000000000, 0.108424310000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.444000060000000, 0.500000000000000, 0.608424310000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.944000060000000, 0.500000000000000, 0.608424310000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.055999940000000, 0.500000000000000, 0.391575690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.555999940000000, 0.500000000000000, 0.391575690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.055999940000000, 0.500000000000000, 0.891575690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.555999940000000, 0.500000000000000, 0.891575690000000 ] mass: 15.999400 reduced_to: 25 - symbol: As # 57 coordinates: [ 0.385610035000000, 0.000000000000000, 0.045354630000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.885610035000000, 0.000000000000000, 0.045354630000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.385610035000000, 0.000000000000000, 0.545354630000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.885610035000000, 0.000000000000000, 0.545354630000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.114389965000000, 0.000000000000000, 0.454645370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.614389965000000, 0.000000000000000, 0.454645370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.114389965000000, 0.000000000000000, 0.954645370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.614389965000000, 0.000000000000000, 0.954645370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.135610035000000, 0.500000000000000, 0.045354630000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 66 coordinates: [ 0.635610035000000, 0.500000000000000, 0.045354630000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 67 coordinates: [ 0.135610035000000, 0.500000000000000, 0.545354630000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 68 coordinates: [ 0.635610035000000, 0.500000000000000, 0.545354630000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 69 coordinates: [ 0.364389965000000, 0.500000000000000, 0.454645370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 70 coordinates: [ 0.864389965000000, 0.500000000000000, 0.454645370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 71 coordinates: [ 0.364389965000000, 0.500000000000000, 0.954645370000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 72 coordinates: [ 0.864389965000000, 0.500000000000000, 0.954645370000000 ] mass: 74.921600 reduced_to: 61 - symbol: Cd # 73 coordinates: [ 0.250000000000000, 0.196356910000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.750000000000000, 0.196356910000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.250000000000000, 0.196356910000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.750000000000000, 0.196356910000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.250000000000000, 0.803643090000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.750000000000000, 0.803643090000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.250000000000000, 0.803643090000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.750000000000000, 0.803643090000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 81 coordinates: [ 0.000000000000000, 0.696356910000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 82 coordinates: [ 0.500000000000000, 0.696356910000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 83 coordinates: [ 0.000000000000000, 0.696356910000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 84 coordinates: [ 0.500000000000000, 0.696356910000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 85 coordinates: [ 0.000000000000000, 0.303643090000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 86 coordinates: [ 0.500000000000000, 0.303643090000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 87 coordinates: [ 0.000000000000000, 0.303643090000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 88 coordinates: [ 0.500000000000000, 0.303643090000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.575985690000000, 0.060736730000000, 0.124642410000000 ] - [ -0.036238670000000, -2.102679230000000, -0.719218390000000 ] - [ 0.101066240000000, -0.763094980000000, -1.645377450000000 ]- # 2 (O) - [ -1.575985690000000, -0.060736730000000, 0.124642410000000 ] - [ 0.036238670000000, -2.102679230000000, 0.719218390000000 ] - [ 0.101066240000000, 0.763094980000000, -1.645377450000000 ]- # 3 (O) - [ -1.575985690000000, 0.060736730000000, 0.124642410000000 ] - [ -0.036238670000000, -2.102679230000000, -0.719218390000000 ] - [ 0.101066240000000, -0.763094980000000, -1.645377450000000 ]- # 4 (O) - [ -1.575985690000000, -0.060736730000000, 0.124642410000000 ] - [ 0.036238670000000, -2.102679230000000, 0.719218390000000 ] - [ 0.101066240000000, 0.763094980000000, -1.645377450000000 ]- # 5 (O) - [ -4.481061150000000, 0.000000000000000, 0.942326990000000 ] - [ -0.000000000000000, -0.940676890000000, 0.000000000000000 ] - [ 0.981316520000000, -0.000000000000000, -1.230943630000000 ]- # 6 (O) - [ -1.713960700000000, 0.000000000000000, -0.646755160000000 ] - [ -0.000000000000000, -1.436822200000000, -0.000000000000000 ] - [ -0.566188090000000, 0.000000000000000, -2.291995530000000 ]- # 7 (O) - [ -1.713960700000000, 0.000000000000000, -0.646755160000000 ] - [ -0.000000000000000, -1.436822200000000, -0.000000000000000 ] - [ -0.566188090000000, 0.000000000000000, -2.291995530000000 ]- # 8 (As) - [ 4.527463790000000, -0.000000000000000, -0.147611680000000 ] - [ 0.000000000000000, 3.496670600000000, -0.000000000000000 ] - [ -0.230011960000000, 0.000000000000000, 3.697794580000000 ]- # 9 (As) - [ 4.527463790000000, -0.000000000000000, -0.147611680000000 ] - [ 0.000000000000000, 3.496670600000000, -0.000000000000000 ] - [ -0.230011960000000, 0.000000000000000, 3.697794580000000 ]- # 10 (Cd) - [ 2.578998850000000, 0.000000000000000, 0.073918530000000 ] - [ -0.000000000000000, 2.615848490000000, 0.000000000000000 ] - [ 0.103409300000000, -0.000000000000000, 2.500427660000000 ]- # 11 (Cd) - [ 2.578998850000000, 0.000000000000000, 0.073918530000000 ] - [ -0.000000000000000, 2.615848490000000, 0.000000000000000 ] - [ 0.103409300000000, -0.000000000000000, 2.500427660000000 ]dielectric_constant: - [ 3.964985460000000, 0.000000000000000, 0.021255430000000 ] - [ 0.000000000000000, 3.760514040000000, 0.000000000000000 ] - [ 0.021260960000000, 0.000000000000000, 3.738655510000000 ]displacements:- atom: 1 displacement: [ 0.0099999637698704, 0.0000000000000000, 0.0000269184189514 ] forces: - [ -0.0860154800000000, 0.0112958700000000, 0.0167322200000000 ] - [ 0.0005804500000000, -0.0000925900000000, 0.0005381500000000 ] - [ -0.0018881000000000, -0.0005374600000000, -0.0002261600000000 ] - [ 0.0000441500000000, 0.0000386400000000, 0.0008580400000000 ] - [ 0.0014901300000000, -0.0000551900000000, -0.0009376900000000 ] - [ 0.0036675400000000, -0.0030247200000000, 0.0035882700000000 ] - [ 0.0015272400000000, -0.0007906700000000, 0.0009532200000000 ] - [ 0.0022495700000000, 0.0012300900000000, -0.0018185900000000 ] - [ 0.0014955800000000, 0.0003675300000000, -0.0009292500000000 ] - [ 0.0005623500000000, -0.0009077900000000, -0.0002505300000000 ] - [ 0.0012147400000000, 0.0013399300000000, 0.0014531800000000 ] - [ 0.0035816900000000, -0.0020257400000000, -0.0027045700000000 ] - [ -0.0083507000000000, 0.0002711500000000, 0.0006081000000000 ] - [ 0.0004187900000000, 0.0001010200000000, 0.0005480400000000 ] - [ -0.0021987900000000, 0.0007299900000000, -0.0004416500000000 ] - [ 0.0000478300000000, -0.0000332900000000, 0.0008241100000000 ] - [ -0.0034222100000000, -0.0003336800000000, 0.0009564100000000 ] - [ 0.0021056900000000, 0.0000575100000000, -0.0003689200000000 ] - [ 0.0172582900000000, -0.0101756400000000, -0.0117144200000000 ] - [ 0.0049312400000000, -0.0001213100000000, -0.0002493000000000 ] - 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