# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f29bef4-3082-4978-b1c2-65f8b96ec078/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 Mg2P2O7 / C2/m (12) / materials id 5427](https://mdr.nims.go.jp/datasets/6a54fba0-2859-4044-9127-498522def597) ## 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: - [ 3.226508750000000, -4.157269080000000, 0.011163145000000 ] # a - [ 3.226508750000000, 4.157269080000000, 0.011163145000000 ] # b - [ -1.057736740000000, 0.000000000000000, 4.386633750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.380556880000000, 0.074646460000000, 0.219887740000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.925353540000000, 0.619443120000000, 0.780112260000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.619443120000000, 0.925353540000000, 0.780112260000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.074646460000000, 0.380556880000000, 0.219887740000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.382259740000000, 0.382259740000000, 0.713837870000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.617740260000000, 0.617740260000000, 0.286162130000000 ] mass: 15.999400 - symbol: Mg # 8 coordinates: [ 0.688213790000000, 0.311786210000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 9 coordinates: [ 0.311786210000000, 0.688213790000000, 0.000000000000000 ] mass: 24.305000 - symbol: P # 10 coordinates: [ 0.221148180000000, 0.221148180000000, 0.406344940000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.778851820000000, 0.778851820000000, 0.593655060000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.154837087961422, -0.120271262306649, 0.037335434409451 ] # a* - [ 0.154837087961423, 0.120271262306649, 0.037335434409451 ] # b* - [ -0.000788061626659, 0.000000000000000, 0.227775213343056 ] # c*unit_cell: lattice: - [ 6.453017500000000, 0.000000000000000, 0.022326290000000 ] # a - [ 0.000000000000000, 8.314538160000000, 0.000000000000000 ] # b - [ -1.057736740000000, 0.000000000000000, 4.386633750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.227601670000000, 0.847044790000000, 0.219887740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.772398330000000, 0.847044790000000, 0.780112260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.772398330000000, 0.152955210000000, 0.780112260000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.227601670000000, 0.152955210000000, 0.219887740000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.382259740000000, 0.000000000000000, 0.713837870000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.617740260000000, 0.000000000000000, 0.286162130000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.727601670000000, 0.347044790000000, 0.219887740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.272398330000000, 0.347044790000000, 0.780112260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 10 coordinates: [ 0.272398330000000, 0.652955210000000, 0.780112260000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 11 coordinates: [ 0.727601670000000, 0.652955210000000, 0.219887740000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 13 coordinates: [ 0.882259740000000, 0.500000000000000, 0.713837870000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 14 coordinates: [ 0.117740260000000, 0.500000000000000, 0.286162130000000 ] mass: 15.999400 reduced_to: 7 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.811786210000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.188213790000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.311786210000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 18 coordinates: [ 0.000000000000000, 0.688213790000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 16 - symbol: P # 19 coordinates: [ 0.221148180000000, 0.000000000000000, 0.406344940000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.778851820000000, 0.000000000000000, 0.593655060000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.721148180000000, 0.500000000000000, 0.406344940000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 22 coordinates: [ 0.278851820000000, 0.500000000000000, 0.593655060000000 ] mass: 30.973762 reduced_to: 20supercell: lattice: - [ 12.906034999999999, 0.000000000000000, 0.044652580000000 ] # a - [ 0.000000000000000, 8.314538160000000, 0.000000000000000 ] # b - [ -2.115473480000000, 0.000000000000000, 8.773267499999999 ] # c points: - symbol: O # 1 coordinates: [ 0.113800835000000, 0.847044790000000, 0.109943870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.613800835000000, 0.847044790000000, 0.109943870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.113800835000000, 0.847044790000000, 0.609943870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.613800835000000, 0.847044790000000, 0.609943870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.386199165000000, 0.847044790000000, 0.390056130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.886199165000000, 0.847044790000000, 0.390056130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.386199165000000, 0.847044790000000, 0.890056130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.886199165000000, 0.847044790000000, 0.890056130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.386199165000000, 0.152955210000000, 0.390056130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.886199165000000, 0.152955210000000, 0.390056130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.386199165000000, 0.152955210000000, 0.890056130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.886199165000000, 0.152955210000000, 0.890056130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.113800835000000, 0.152955210000000, 0.109943870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.613800835000000, 0.152955210000000, 0.109943870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.113800835000000, 0.152955210000000, 0.609943870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.613800835000000, 0.152955210000000, 0.609943870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.191129870000000, 0.000000000000000, 0.356918935000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.691129870000000, 0.000000000000000, 0.356918935000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.191129870000000, 0.000000000000000, 0.856918935000000 ] mass: 15.999400 reduced_to: 21 - 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symbol: O # 33 coordinates: [ 0.136199165000000, 0.347044790000000, 0.390056130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 34 coordinates: [ 0.636199165000000, 0.347044790000000, 0.390056130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 35 coordinates: [ 0.136199165000000, 0.347044790000000, 0.890056130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 36 coordinates: [ 0.636199165000000, 0.347044790000000, 0.890056130000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 37 coordinates: [ 0.136199165000000, 0.652955210000000, 0.390056130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 38 coordinates: [ 0.636199165000000, 0.652955210000000, 0.390056130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 39 coordinates: [ 0.136199165000000, 0.652955210000000, 0.890056130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 40 coordinates: [ 0.636199165000000, 0.652955210000000, 0.890056130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 41 coordinates: [ 0.363800835000000, 0.652955210000000, 0.109943870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 42 coordinates: [ 0.863800835000000, 0.652955210000000, 0.109943870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.363800835000000, 0.652955210000000, 0.609943870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 44 coordinates: [ 0.863800835000000, 0.652955210000000, 0.609943870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 49 coordinates: [ 0.441129870000000, 0.500000000000000, 0.356918935000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.941129870000000, 0.500000000000000, 0.356918935000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.441129870000000, 0.500000000000000, 0.856918935000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.941129870000000, 0.500000000000000, 0.856918935000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.058870130000000, 0.500000000000000, 0.143081065000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.558870130000000, 0.500000000000000, 0.143081065000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.058870130000000, 0.500000000000000, 0.643081065000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.558870130000000, 0.500000000000000, 0.643081065000000 ] mass: 15.999400 reduced_to: 25 - symbol: Mg # 57 coordinates: [ 0.250000000000000, 0.811786210000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 58 coordinates: [ 0.750000000000000, 0.811786210000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 59 coordinates: [ 0.250000000000000, 0.811786210000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 60 coordinates: [ 0.750000000000000, 0.811786210000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 61 coordinates: [ 0.250000000000000, 0.188213790000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 62 coordinates: [ 0.750000000000000, 0.188213790000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 63 coordinates: [ 0.250000000000000, 0.188213790000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 64 coordinates: [ 0.750000000000000, 0.188213790000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 65 coordinates: [ 0.000000000000000, 0.311786210000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 66 coordinates: [ 0.500000000000000, 0.311786210000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 67 coordinates: [ 0.000000000000000, 0.311786210000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 68 coordinates: [ 0.500000000000000, 0.311786210000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 69 coordinates: [ 0.000000000000000, 0.688213790000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 70 coordinates: [ 0.500000000000000, 0.688213790000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 71 coordinates: [ 0.000000000000000, 0.688213790000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 72 coordinates: [ 0.500000000000000, 0.688213790000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 61 - symbol: P # 73 coordinates: [ 0.110574090000000, 0.000000000000000, 0.203172470000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.610574090000000, 0.000000000000000, 0.203172470000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.110574090000000, 0.000000000000000, 0.703172470000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.610574090000000, 0.000000000000000, 0.703172470000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.389425910000000, 0.000000000000000, 0.296827530000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.889425910000000, 0.000000000000000, 0.296827530000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.389425910000000, 0.000000000000000, 0.796827530000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.889425910000000, 0.000000000000000, 0.796827530000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 81 coordinates: [ 0.360574090000000, 0.500000000000000, 0.203172470000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 82 coordinates: [ 0.860574090000000, 0.500000000000000, 0.203172470000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 83 coordinates: [ 0.360574090000000, 0.500000000000000, 0.703172470000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 84 coordinates: [ 0.860574090000000, 0.500000000000000, 0.703172470000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 85 coordinates: [ 0.139425910000000, 0.500000000000000, 0.296827530000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 86 coordinates: [ 0.639425910000000, 0.500000000000000, 0.296827530000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 87 coordinates: [ 0.139425910000000, 0.500000000000000, 0.796827530000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 88 coordinates: [ 0.639425910000000, 0.500000000000000, 0.796827530000000 ] mass: 30.973762 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.453883580000000, 0.074123900000000, 0.121125130000000 ] - [ 0.027403110000000, -1.929046630000000, -0.516829910000000 ] - [ 0.073376340000000, -0.549992310000000, -1.519066700000000 ]- # 2 (O) - [ -1.453883580000000, -0.074123900000000, 0.121125130000000 ] - [ -0.027403110000000, -1.929046630000000, 0.516829910000000 ] - [ 0.073376340000000, 0.549992310000000, -1.519066700000000 ]- # 3 (O) - [ -1.453883580000000, 0.074123900000000, 0.121125130000000 ] - [ 0.027403110000000, -1.929046630000000, -0.516829910000000 ] - [ 0.073376340000000, -0.549992310000000, -1.519066700000000 ]- # 4 (O) - [ -1.453883580000000, -0.074123900000000, 0.121125130000000 ] - [ -0.027403110000000, -1.929046630000000, 0.516829910000000 ] - [ 0.073376340000000, 0.549992310000000, -1.519066700000000 ]- # 5 (O) - [ -3.889939230000000, -0.000000000000000, 0.794375470000000 ] - [ -0.000000000000000, -0.910403800000000, 0.000000000000000 ] - [ 0.772421470000000, 0.000000000000000, -1.134910590000000 ]- # 6 (O) - [ -1.663456780000000, -0.000000000000000, -0.513281990000000 ] - [ -0.000000000000000, -1.299369140000000, -0.000000000000000 ] - [ -0.378716330000000, -0.000000000000000, -2.081319760000000 ]- # 7 (O) - [ -1.663456780000000, -0.000000000000000, -0.513281990000000 ] - [ -0.000000000000000, -1.299369140000000, -0.000000000000000 ] - [ -0.378716330000000, -0.000000000000000, -2.081319760000000 ]- # 8 (Mg) - [ 2.190049120000000, -0.000000000000000, 0.019906530000000 ] - [ -0.000000000000000, 2.259948860000000, 0.000000000000000 ] - [ 0.030319290000000, 0.000000000000000, 2.262642570000000 ]- # 9 (Mg) - [ 2.190049120000000, -0.000000000000000, 0.019906530000000 ] - [ -0.000000000000000, 2.259948860000000, 0.000000000000000 ] - [ 0.030319290000000, 0.000000000000000, 2.262642570000000 ]- # 10 (P) - [ 4.326144420000000, 0.000000000000000, -0.146062550000000 ] - [ 0.000000000000000, 3.352715450000000, -0.000000000000000 ] - [ -0.184566370000000, -0.000000000000000, 3.424265880000000 ]- # 11 (P) - [ 4.326144420000000, 0.000000000000000, -0.146062550000000 ] - [ 0.000000000000000, 3.352715450000000, -0.000000000000000 ] - [ -0.184566370000000, -0.000000000000000, 3.424265880000000 ]dielectric_constant: - [ 2.876660450000000, 0.000000000000000, -0.017572510000000 ] - [ 0.000000000000000, 2.748950650000000, 0.000000000000000 ] - [ -0.017572450000000, 0.000000000000000, 2.751883590000000 ]displacements:- atom: 1 displacement: [ 0.0099999401487062, 0.0000000000000000, 0.0000345980099609 ] forces: - [ -0.1032821200000000, 0.0275134900000000, 0.0252111500000000 ] - [ 0.0019393800000000, 0.0001131300000000, 0.0000142900000000 ] - [ -0.0017068400000000, -0.0003612200000000, -0.0012551100000000 ] - [ 0.0012176300000000, 0.0002514500000000, 0.0004798800000000 ] - [ 0.0014635000000000, -0.0006663000000000, 0.0021822500000000 ] - [ 0.0025153500000000, 0.0020118500000000, -0.0019844900000000 ] - [ 0.0014882300000000, 0.0004322300000000, -0.0008940400000000 ] - [ 0.0034313500000000, -0.0021194100000000, 0.0058530100000000 ] - [ 0.0007028100000000, 0.0014160900000000, 0.0024121600000000 ] - [ 0.0047208700000000, -0.0030637400000000, -0.0031822400000000 ] - [ 0.0009535900000000, 0.0002083200000000, -0.0004889200000000 ] - [ -0.0003488000000000, -0.0012750300000000, 0.0006701400000000 ] - [ -0.0136712300000000, 0.0021475000000000, -0.0014584000000000 ] - [ 0.0018114200000000, -0.0001136200000000, 0.0000225400000000 ] - [ -0.0021044800000000, 0.0005493600000000, -0.0012201900000000 ] - [ 0.0011691500000000, -0.0002576100000000, 0.0004208600000000 ] - [ 0.0283122000000000, -0.0206359000000000, -0.0223085300000000 ] - [ 0.0069329200000000, -0.0002005400000000, -0.0000075400000000 ] - [ -0.0047661400000000, -0.0004465000000000, 0.0011187600000000 ] - [ 0.0028018900000000, 0.0001054600000000, -0.0004396400000000 ] - 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