# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b508bc00-4d77-4953-b2e7-d1607e3bfc70/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 MgH4(ClO)2 / C2/m (12) / materials id 24336](https://mdr.nims.go.jp/datasets/72c612ac-e74d-4795-a0bc-2634c96d2e06) ## 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, 3 ]primitive_cell: lattice: - 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symbol: Cl # 9 coordinates: [ 0.240009470000000, 0.240009470000000, 0.583852050000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.133825627130015, -0.119392861985517, 0.030479175480172 ] # a* - [ 0.133825627130015, 0.119392861985517, 0.030479175480172 ] # b* - [ -0.006297664948050, 0.000000000000000, 0.278727428681097 ] # c*unit_cell: lattice: - [ 7.434154710000000, 0.000000000000000, 0.167969890000000 ] # a - [ 0.000000000000000, 8.375710099999999, 0.000000000000000 ] # b - [ -0.812933650000000, 0.000000000000000, 3.569366750000000 ] # c points: - symbol: H # 1 coordinates: [ 0.410334660000000, 0.188838740000000, 0.839501410000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.589665340000000, 0.188838740000000, 0.160498590000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.589665340000000, 0.811161260000000, 0.160498590000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.410334660000000, 0.811161260000000, 0.839501410000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.910334660000000, 0.688838740000000, 0.839501410000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.089665340000000, 0.688838740000000, 0.160498590000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 7 coordinates: [ 0.089665340000000, 0.311161260000000, 0.160498590000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 8 coordinates: [ 0.910334660000000, 0.311161260000000, 0.839501410000000 ] mass: 1.007940 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.259533090000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.740466910000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.759533090000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.240466910000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.759990530000000, 0.000000000000000, 0.416147950000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.240009470000000, 0.000000000000000, 0.583852050000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.259990530000000, 0.500000000000000, 0.416147950000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 18 coordinates: [ 0.740009470000000, 0.500000000000000, 0.583852050000000 ] mass: 35.453000 reduced_to: 16supercell: lattice: - [ 14.868309419999999, 0.000000000000000, 0.335939780000000 ] # a - [ 0.000000000000000, 8.375710099999999, 0.000000000000000 ] # b - [ -2.438800950000000, 0.000000000000000, 10.708100249999999 ] # c points: - symbol: H # 1 coordinates: [ 0.205167330000000, 0.188838740000000, 0.279833803333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.705167330000000, 0.188838740000000, 0.279833803333333 ] mass: 1.007940 reduced_to: 1 - 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symbol: O # 57 coordinates: [ 0.250000000000000, 0.740466910000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.740466910000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.740466910000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.740466910000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.759533090000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.759533090000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.759533090000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.759533090000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.759533090000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.759533090000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.240466910000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.240466910000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.240466910000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.240466910000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.240466910000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.240466910000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: Mg # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 81 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 82 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 73 - symbol: Cl # 85 coordinates: [ 0.379995265000000, 0.000000000000000, 0.138715983333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.879995265000000, 0.000000000000000, 0.138715983333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.379995265000000, 0.000000000000000, 0.472049316666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.879995265000000, 0.000000000000000, 0.472049316666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.379995265000000, 0.000000000000000, 0.805382650000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.879995265000000, 0.000000000000000, 0.805382650000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.120004735000000, 0.000000000000000, 0.194617350000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 92 coordinates: [ 0.620004735000000, 0.000000000000000, 0.194617350000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 93 coordinates: [ 0.120004735000000, 0.000000000000000, 0.527950683333333 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 94 coordinates: [ 0.620004735000000, 0.000000000000000, 0.527950683333333 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 95 coordinates: [ 0.120004735000000, 0.000000000000000, 0.861284016666667 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 96 coordinates: [ 0.620004735000000, 0.000000000000000, 0.861284016666667 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 97 coordinates: [ 0.129995265000000, 0.500000000000000, 0.138715983333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 98 coordinates: [ 0.629995265000000, 0.500000000000000, 0.138715983333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 99 coordinates: [ 0.129995265000000, 0.500000000000000, 0.472049316666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 100 coordinates: [ 0.629995265000000, 0.500000000000000, 0.472049316666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 101 coordinates: [ 0.129995265000000, 0.500000000000000, 0.805382650000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 102 coordinates: [ 0.629995265000000, 0.500000000000000, 0.805382650000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 103 coordinates: [ 0.370004735000000, 0.500000000000000, 0.194617350000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 104 coordinates: [ 0.870004735000000, 0.500000000000000, 0.194617350000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 105 coordinates: [ 0.370004735000000, 0.500000000000000, 0.527950683333333 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 106 coordinates: [ 0.870004735000000, 0.500000000000000, 0.527950683333333 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 107 coordinates: [ 0.370004735000000, 0.500000000000000, 0.861284016666667 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 108 coordinates: [ 0.870004735000000, 0.500000000000000, 0.861284016666667 ] mass: 35.453000 reduced_to: 91born_effective_charge:- # 1 (H) - [ 0.612869980000000, 0.340589470000000, 0.253092710000000 ] - [ 0.337513750000000, 0.692237100000000, 0.313263350000000 ] - [ 0.225105640000000, 0.259398850000000, 0.562599220000000 ]- # 2 (H) - [ 0.612869980000000, -0.340589470000000, 0.253092710000000 ] - [ -0.337513750000000, 0.692237100000000, -0.313263350000000 ] - [ 0.225105640000000, -0.259398850000000, 0.562599220000000 ]- # 3 (H) - [ 0.612869980000000, 0.340589470000000, 0.253092710000000 ] - [ 0.337513750000000, 0.692237100000000, 0.313263350000000 ] - [ 0.225105640000000, 0.259398850000000, 0.562599220000000 ]- # 4 (H) - [ 0.612869980000000, -0.340589470000000, 0.253092710000000 ] - [ -0.337513750000000, 0.692237100000000, -0.313263350000000 ] - [ 0.225105640000000, -0.259398850000000, 0.562599220000000 ]- # 5 (O) - [ -1.163103600000000, -0.000000000000000, -0.311255600000000 ] - [ -0.000000000000000, -1.417174790000000, 0.000000000000000 ] - [ -0.279465350000000, 0.000000000000000, -1.125436720000000 ]- # 6 (O) - [ -1.163103600000000, -0.000000000000000, -0.311255600000000 ] - [ -0.000000000000000, -1.417174790000000, 0.000000000000000 ] - [ -0.279465350000000, 0.000000000000000, -1.125436720000000 ]- # 7 (Mg) - [ 2.159814590000000, 0.000000000000000, -0.031139790000000 ] - [ -0.000000000000000, 1.862770200000000, 0.000000000000000 ] - [ 0.038350530000000, 0.000000000000000, 2.379489910000000 ]- # 8 (Cl) - [ -1.142543650000000, -0.000000000000000, -0.179359920000000 ] - [ 0.000000000000000, -0.898684510000000, 0.000000000000000 ] - [ -0.189921190000000, -0.000000000000000, -1.189506670000000 ]- # 9 (Cl) - [ -1.142543650000000, -0.000000000000000, -0.179359920000000 ] - [ 0.000000000000000, -0.898684510000000, 0.000000000000000 ] - [ -0.189921190000000, -0.000000000000000, -1.189506670000000 ]dielectric_constant: - [ 2.641348860000000, 0.000000000000000, 0.143250230000000 ] - [ 0.000000000000000, 2.625336890000000, 0.000000000000000 ] - [ 0.143254760000000, 0.000000000000000, 2.652835000000000 ]displacements:- atom: 1 displacement: [ 0.0099974484537365, 0.0000000000000000, 0.0002258858448017 ] forces: - [ -0.1386471500000000, -0.1149618900000000, -0.1447370100000000 ] - [ -0.0000897400000000, 0.0003194100000000, -0.0002473000000000 ] - 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