# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8959c4eb-df97-4c11-89e4-fc790e0535ec/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 Mg2As2O7 / C2/m (12) / materials id 5618](https://mdr.nims.go.jp/datasets/a2f73fe7-36a1-493b-9b53-1cf889b72314) ## 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: Mg # 9 coordinates: [ 0.310017900000000, 0.689982100000000, 0.500000000000000 ] mass: 24.305000 - symbol: As # 10 coordinates: [ 0.762295620000000, 0.762295620000000, 0.100229690000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.237704380000000, 0.237704380000000, 0.899770310000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.153482212459391, -0.116628800210958, 0.035451108771493 ] # a* - [ 0.153482212459391, 0.116628800210958, 0.035451108771493 ] # b* - [ -0.000793389492052, 0.000000000000000, 0.214593603713058 ] # c*unit_cell: lattice: - [ 6.509853780000000, 0.000000000000000, 0.024068050000000 ] # a - [ 0.000000000000000, 8.574211500000001, 0.000000000000000 ] # b - [ -1.075435290000000, 0.000000000000000, 4.655995070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.764859750000000, 0.835457240000000, 0.291333170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.235140250000000, 0.835457240000000, 0.708666830000000 ] mass: 15.999400 reduced_to: 2 - 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symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 13 coordinates: [ 0.094666820000000, 0.500000000000000, 0.774685960000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 14 coordinates: [ 0.905333180000000, 0.500000000000000, 0.225314040000000 ] mass: 15.999400 reduced_to: 7 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.810017900000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.189982100000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.310017900000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 18 coordinates: [ 0.000000000000000, 0.689982100000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 16 - symbol: As # 19 coordinates: [ 0.762295620000000, 0.000000000000000, 0.100229690000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.237704380000000, 0.000000000000000, 0.899770310000000 ] mass: 74.921600 reduced_to: 20 - 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symbol: O # 42 coordinates: [ 0.632429875000000, 0.664542760000000, 0.145666585000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.132429875000000, 0.664542760000000, 0.645666585000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 44 coordinates: [ 0.632429875000000, 0.664542760000000, 0.645666585000000 ] 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: [ 0.047333410000000, 0.500000000000000, 0.387342980000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.547333410000000, 0.500000000000000, 0.387342980000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.047333410000000, 0.500000000000000, 0.887342980000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.547333410000000, 0.500000000000000, 0.887342980000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.452666590000000, 0.500000000000000, 0.112657020000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.952666590000000, 0.500000000000000, 0.112657020000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.452666590000000, 0.500000000000000, 0.612657020000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.952666590000000, 0.500000000000000, 0.612657020000000 ] mass: 15.999400 reduced_to: 25 - symbol: Mg # 57 coordinates: [ 0.250000000000000, 0.810017900000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 58 coordinates: [ 0.750000000000000, 0.810017900000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 59 coordinates: [ 0.250000000000000, 0.810017900000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 60 coordinates: [ 0.750000000000000, 0.810017900000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 61 coordinates: [ 0.250000000000000, 0.189982100000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 62 coordinates: [ 0.750000000000000, 0.189982100000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 63 coordinates: [ 0.250000000000000, 0.189982100000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 64 coordinates: [ 0.750000000000000, 0.189982100000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 65 coordinates: [ 0.000000000000000, 0.310017900000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 66 coordinates: [ 0.500000000000000, 0.310017900000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 67 coordinates: [ 0.000000000000000, 0.310017900000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 68 coordinates: [ 0.500000000000000, 0.310017900000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 69 coordinates: [ 0.000000000000000, 0.689982100000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 70 coordinates: [ 0.500000000000000, 0.689982100000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 71 coordinates: [ 0.000000000000000, 0.689982100000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 72 coordinates: [ 0.500000000000000, 0.689982100000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: As # 73 coordinates: [ 0.381147810000000, 0.000000000000000, 0.050114845000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.881147810000000, 0.000000000000000, 0.050114845000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.381147810000000, 0.000000000000000, 0.550114845000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.881147810000000, 0.000000000000000, 0.550114845000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.118852190000000, 0.000000000000000, 0.449885155000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.618852190000000, 0.000000000000000, 0.449885155000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.118852190000000, 0.000000000000000, 0.949885155000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 80 coordinates: [ 0.618852190000000, 0.000000000000000, 0.949885155000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 81 coordinates: [ 0.131147810000000, 0.500000000000000, 0.050114845000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 82 coordinates: [ 0.631147810000000, 0.500000000000000, 0.050114845000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 83 coordinates: [ 0.131147810000000, 0.500000000000000, 0.550114845000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 84 coordinates: [ 0.631147810000000, 0.500000000000000, 0.550114845000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 85 coordinates: [ 0.368852190000000, 0.500000000000000, 0.449885155000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 86 coordinates: [ 0.868852190000000, 0.500000000000000, 0.449885155000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 87 coordinates: [ 0.368852190000000, 0.500000000000000, 0.949885155000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 88 coordinates: [ 0.868852190000000, 0.500000000000000, 0.949885155000000 ] mass: 74.921600 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.595001300000000, 0.055054160000000, 0.078504970000000 ] - [ 0.054755860000000, -1.882007470000000, 0.495087690000000 ] - [ 0.017886100000000, 0.495299880000000, -1.508734810000000 ]- # 2 (O) - [ -1.595001300000000, -0.055054160000000, 0.078504970000000 ] - [ -0.054755860000000, -1.882007470000000, -0.495087690000000 ] - [ 0.017886100000000, -0.495299880000000, -1.508734810000000 ]- # 3 (O) - [ -1.595001300000000, 0.055054160000000, 0.078504970000000 ] - [ 0.054755860000000, -1.882007470000000, 0.495087690000000 ] - [ 0.017886100000000, 0.495299880000000, -1.508734810000000 ]- # 4 (O) - [ -1.595001300000000, -0.055054160000000, 0.078504970000000 ] - [ -0.054755860000000, -1.882007470000000, -0.495087690000000 ] - [ 0.017886100000000, -0.495299880000000, -1.508734810000000 ]- # 5 (O) - [ -4.127369700000000, -0.000000000000000, 0.861773850000000 ] - [ -0.000000000000000, -0.971778710000000, 0.000000000000000 ] - [ 0.885677190000000, 0.000000000000000, -1.182829890000000 ]- # 6 (O) - [ -1.912923640000000, -0.000000000000000, -0.367981580000000 ] - [ -0.000000000000000, -1.347031020000000, -0.000000000000000 ] - [ -0.297627850000000, -0.000000000000000, -2.060806880000000 ]- # 7 (O) - [ -1.912923640000000, -0.000000000000000, -0.367981580000000 ] - [ -0.000000000000000, -1.347031020000000, -0.000000000000000 ] - [ -0.297627850000000, -0.000000000000000, -2.060806880000001 ]- # 8 (Mg) - [ 2.162870080000000, -0.000000000000000, -0.001238140000000 ] - [ -0.000000000000000, 2.283054100000000, -0.000000000000000 ] - [ 0.020883190000000, 0.000000000000000, 2.381946890000000 ]- # 9 (Mg) - [ 2.162870080000000, -0.000000000000000, -0.001238140000000 ] - [ -0.000000000000000, 2.283054100000000, -0.000000000000000 ] - [ 0.020883190000000, 0.000000000000000, 2.381946890000000 ]- # 10 (As) - [ 5.003741010000000, 0.000000000000000, -0.218677150000000 ] - [ 0.000000000000000, 3.313881200000000, -0.000000000000000 ] - [ -0.201866140000000, -0.000000000000000, 3.287744560000001 ]- # 11 (As) - [ 5.003741010000000, 0.000000000000000, -0.218677150000000 ] - [ 0.000000000000000, 3.313881200000000, -0.000000000000000 ] - [ -0.201866140000000, -0.000000000000000, 3.287744560000001 ]dielectric_constant: - [ 3.349704640000000, 0.000000000000000, -0.050605570000000 ] - [ 0.000000000000000, 3.107304370000000, 0.000000000000000 ] - [ -0.050605140000000, 0.000000000000000, 3.160101420000000 ]displacements:- atom: 1 displacement: [ 0.0099999316552917, 0.0000000000000000, 0.0000369714686704 ] forces: - [ -0.0901730600000000, -0.0010436600000000, 0.0102389100000000 ] - [ 0.0016673800000000, -0.0000738300000000, -0.0003961100000000 ] - [ -0.0016346700000000, 0.0003824700000000, -0.0012465600000000 ] - [ 0.0008566600000000, -0.0001453200000000, 0.0000896700000000 ] - 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