# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed211d35-ad41-4a41-b08d-87f61e666ace/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 CaZrSi2O7 / C2 (5) / materials id 7079](https://mdr.nims.go.jp/datasets/cc15f015-be0a-40fe-9d59-b0b45ff047b3) ## 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: Si # 9 coordinates: [ 0.792284860000000, 0.778098920000000, 0.082385130000000 ] mass: 28.085500 - symbol: Ca # 10 coordinates: [ 0.294371980000000, 0.705628020000000, 0.500000000000000 ] mass: 40.078000 - symbol: Zr # 11 coordinates: [ 0.685110320000000, 0.314889680000000, 0.500000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.146406884197333, -0.115301825126426, 0.030216763928983 ] # a* - [ 0.146406884197333, 0.115301825126426, 0.030216763928983 ] # b* - [ -0.000175572804870, 0.000000000000000, 0.217137061006080 ] # c*unit_cell: lattice: - [ 6.829140250000000, 0.000000000000000, 0.005521910000000 ] # a - [ 0.000000000000000, 8.672889600000000, 0.000000000000000 ] # b - [ -0.950342230000000, 0.000000000000000, 4.604617660000000 ] # c points: - symbol: O # 1 coordinates: [ 0.264051390000000, 0.851790100000000, 0.710729620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.735948610000000, 0.851790100000000, 0.289270380000000 ] mass: 15.999400 reduced_to: 2 - 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symbol: O # 12 coordinates: [ 0.000000000000000, 0.942056810000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 13 coordinates: [ 0.121188940000000, 0.499422590000000, 0.779421850000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 14 coordinates: [ 0.878811060000000, 0.499422590000000, 0.220578150000000 ] mass: 15.999400 reduced_to: 7 - symbol: Si # 15 coordinates: [ 0.214808110000000, 0.992907030000000, 0.917614870000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.785191890000000, 0.992907030000000, 0.082385130000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.714808110000000, 0.492907030000000, 0.917614870000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 18 coordinates: [ 0.285191890000000, 0.492907030000000, 0.082385130000000 ] mass: 28.085500 reduced_to: 16 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.205628020000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.000000000000000, 0.705628020000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 19 - 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symbol: O # 33 coordinates: [ 0.117974305000000, 0.351790100000000, 0.144635190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 34 coordinates: [ 0.617974305000000, 0.351790100000000, 0.144635190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 35 coordinates: [ 0.117974305000000, 0.351790100000000, 0.644635190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 36 coordinates: [ 0.617974305000000, 0.351790100000000, 0.644635190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 37 coordinates: [ 0.346621200000000, 0.654893030000000, 0.367150955000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 38 coordinates: [ 0.846621200000000, 0.654893030000000, 0.367150955000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 39 coordinates: [ 0.346621200000000, 0.654893030000000, 0.867150955000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 40 coordinates: [ 0.846621200000000, 0.654893030000000, 0.867150955000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 41 coordinates: [ 0.153378800000000, 0.654893030000000, 0.132849045000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 42 coordinates: [ 0.653378800000000, 0.654893030000000, 0.132849045000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.153378800000000, 0.654893030000000, 0.632849045000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 44 coordinates: [ 0.653378800000000, 0.654893030000000, 0.632849045000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.942056810000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.942056810000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.942056810000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.942056810000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 49 coordinates: [ 0.060594470000000, 0.499422590000000, 0.389710925000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.560594470000000, 0.499422590000000, 0.389710925000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.060594470000000, 0.499422590000000, 0.889710925000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.560594470000000, 0.499422590000000, 0.889710925000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.439405530000000, 0.499422590000000, 0.110289075000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.939405530000000, 0.499422590000000, 0.110289075000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.439405530000000, 0.499422590000000, 0.610289075000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.939405530000000, 0.499422590000000, 0.610289075000000 ] mass: 15.999400 reduced_to: 25 - symbol: Si # 57 coordinates: [ 0.107404055000000, 0.992907030000000, 0.458807435000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.607404055000000, 0.992907030000000, 0.458807435000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.107404055000000, 0.992907030000000, 0.958807435000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.607404055000000, 0.992907030000000, 0.958807435000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.392595945000000, 0.992907030000000, 0.041192565000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.892595945000000, 0.992907030000000, 0.041192565000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.392595945000000, 0.992907030000000, 0.541192565000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.892595945000000, 0.992907030000000, 0.541192565000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.357404055000000, 0.492907030000000, 0.458807435000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 66 coordinates: [ 0.857404055000000, 0.492907030000000, 0.458807435000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 67 coordinates: [ 0.357404055000000, 0.492907030000000, 0.958807435000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 68 coordinates: [ 0.857404055000000, 0.492907030000000, 0.958807435000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 69 coordinates: [ 0.142595945000000, 0.492907030000000, 0.041192565000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 70 coordinates: [ 0.642595945000000, 0.492907030000000, 0.041192565000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 71 coordinates: [ 0.142595945000000, 0.492907030000000, 0.541192565000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 72 coordinates: [ 0.642595945000000, 0.492907030000000, 0.541192565000000 ] mass: 28.085500 reduced_to: 61 - symbol: Ca # 73 coordinates: [ 0.250000000000000, 0.205628020000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.750000000000000, 0.205628020000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 75 coordinates: [ 0.250000000000000, 0.205628020000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 76 coordinates: [ 0.750000000000000, 0.205628020000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 77 coordinates: [ 0.000000000000000, 0.705628020000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 78 coordinates: [ 0.500000000000000, 0.705628020000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 79 coordinates: [ 0.000000000000000, 0.705628020000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 80 coordinates: [ 0.500000000000000, 0.705628020000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Zr # 81 coordinates: [ 0.250000000000000, 0.814889680000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 82 coordinates: [ 0.750000000000000, 0.814889680000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 83 coordinates: [ 0.250000000000000, 0.814889680000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 84 coordinates: [ 0.750000000000000, 0.814889680000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 85 coordinates: [ 0.000000000000000, 0.314889680000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 86 coordinates: [ 0.500000000000000, 0.314889680000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 87 coordinates: [ 0.000000000000000, 0.314889680000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 88 coordinates: [ 0.500000000000000, 0.314889680000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 81born_effective_charge:- # 1 (O) - [ -2.614001930000000, 0.358681820000000, 0.597673620000000 ] - [ 0.236143160000000, -1.821327300000000, -0.559450040000000 ] - [ 0.650403130000000, -0.604218430000000, -1.909065730000000 ]- # 2 (O) - [ -2.614001930000000, -0.358681820000000, 0.597673620000000 ] - [ -0.236143160000000, -1.821327300000000, 0.559450040000000 ] - [ 0.650403130000000, 0.604218430000000, -1.909065730000000 ]- # 3 (O) - [ -1.774110210000000, 0.662009960000000, -0.321908370000000 ] - [ 0.680525110000000, -2.716208860000000, 1.067779390000000 ] - [ -0.382929640000000, 0.980929130000000, -1.923673110000000 ]- # 4 (O) - [ -1.774110210000000, -0.662009960000000, -0.321908370000000 ] - [ -0.680525110000000, -2.716208860000000, -1.067779390000000 ] - [ -0.382929640000000, -0.980929130000000, -1.923673110000000 ]- # 5 (O) - [ -3.106422980000000, 0.000000000000000, 0.482024080000000 ] - [ -0.000000000000000, -1.316617610000000, 0.000000000000000 ] - [ 0.513189140000000, -0.000000000000000, -1.472861330000000 ]- # 6 (O) - [ -1.652306610000000, -0.265653250000000, -0.667459170000000 ] - [ -0.248324270000000, -2.122028240000000, -0.442518500000000 ] - [ -0.665158530000000, -0.457966760000000, -2.598234450000000 ]- # 7 (O) - [ -1.652306610000000, 0.265653250000000, -0.667459170000000 ] - [ 0.248324270000000, -2.122028240000000, 0.442518500000000 ] - [ -0.665158530000000, 0.457966760000000, -2.598234450000000 ]- # 8 (Si) - [ 3.616881200000000, -0.537474080000000, -0.021811510000000 ] - [ -0.318758670000000, 3.437826780000000, -0.456507300000000 ] - [ -0.067323980000000, -0.140872510000000, 3.766237620000000 ]- # 9 (Si) - [ 3.616881200000000, 0.537474080000000, -0.021811510000000 ] - [ 0.318758670000000, 3.437826780000000, 0.456507300000000 ] - [ -0.067323980000000, 0.140872510000000, 3.766237620000000 ]- # 10 (Ca) - [ 2.664179390000000, 0.000000000000000, 0.224689340000000 ] - [ 0.000000000000000, 2.625490030000000, 0.000000000000000 ] - [ 0.152536180000000, -0.000000000000000, 2.087360280000000 ]- # 11 (Zr) - [ 5.289318710000000, -0.000000000000000, 0.120297410000000 ] - [ 0.000000000000000, 5.134602820000000, 0.000000000000000 ] - [ 0.264292720000000, -0.000000000000000, 4.714972390000000 ]dielectric_constant: - [ 3.463145280000000, 0.000000000000000, 0.052091140000000 ] - [ 0.000000000000000, 3.445761560000000, 0.000000000000000 ] - [ 0.052082340000000, 0.000000000000000, 3.306942240000000 ]displacements:- atom: 1 displacement: [ 0.0099999967309890, 0.0000000000000000, 0.0000080858028869 ] forces: - [ -0.1732652100000000, 0.0526494100000000, 0.0785750000000000 ] - [ 0.0038676400000000, -0.0002953800000000, -0.0006269800000000 ] - [ -0.0027231900000000, -0.0003939200000000, -0.0025853700000000 ] - [ 0.0024659800000000, -0.0005258200000000, -0.0004763000000000 ] - [ 0.0172583700000000, 0.0081169200000000, -0.0092487300000000 ] - [ 0.0048015000000000, -0.0013387900000000, 0.0026222800000000 ] - [ -0.0010839300000000, -0.0008768500000000, 0.0034943600000000 ] - [ 0.0055082700000000, 0.0018596900000000, -0.0026700300000000 ] - [ -0.0053006800000000, -0.0136904600000000, 0.0001561700000000 ] - [ 0.0021849200000000, -0.0003176000000000, -0.0000634100000000 ] - [ -0.0025464000000000, 0.0019472900000000, -0.0032404100000000 ] - [ 0.0017152600000000, -0.0001508200000000, -0.0000397200000000 ] - [ 0.0018028300000000, 0.0034612600000000, 0.0003895900000000 ] - [ 0.0006512600000000, 0.0001989300000000, 0.0019286900000000 ] - [ 0.0010140600000000, 0.0024944000000000, 0.0036754400000000 ] - [ 0.0022420800000000, -0.0041413200000000, -0.0027773600000000 ] - [ -0.0007437300000000, -0.0010404500000000, -0.0008379100000000 ] - [ 0.0023464300000000, 0.0000140200000000, 0.0001213400000000 ] - [ -0.0046441300000000, -0.0013401000000000, 0.0012925600000000 ] - [ 0.0026752100000000, 0.0001307100000000, -0.0004699600000000 ] - 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