# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/173bb0a2-f41c-408b-b751-82797fc59bce/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 CaMgSiO4 / Pnma (62) / materials id 6493](https://mdr.nims.go.jp/datasets/f4841bf7-892d-470e-8c24-d7ea6e841ee7) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.065238850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.352998340000000, 0.000000000000000 ] # b - 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symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Si # 21 coordinates: [ 0.418807830000000, 0.250000000000000, 0.086802030000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.918807830000000, 0.250000000000000, 0.413197970000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.581192170000000, 0.750000000000000, 0.913197970000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.081192170000000, 0.750000000000000, 0.586802030000000 ] mass: 28.085500 - symbol: Ca # 25 coordinates: [ 0.276223410000000, 0.750000000000000, 0.019818140000000 ] mass: 40.078000 - symbol: Ca # 26 coordinates: [ 0.723776590000000, 0.250000000000000, 0.980181860000000 ] mass: 40.078000 - symbol: Ca # 27 coordinates: [ 0.776223410000000, 0.750000000000000, 0.480181860000000 ] mass: 40.078000 - symbol: Ca # 28 coordinates: [ 0.223776590000000, 0.250000000000000, 0.519818140000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.090373105683119, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Mg # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 70 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 71 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 72 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 73 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 78 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 79 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.418807830000000, 0.125000000000000, 0.043401015000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.418807830000000, 0.625000000000000, 0.043401015000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.418807830000000, 0.125000000000000, 0.543401015000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.418807830000000, 0.625000000000000, 0.543401015000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.918807830000000, 0.125000000000000, 0.206598985000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.918807830000000, 0.625000000000000, 0.206598985000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.918807830000000, 0.125000000000000, 0.706598985000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.918807830000000, 0.625000000000000, 0.706598985000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.581192170000000, 0.375000000000000, 0.456598985000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.581192170000000, 0.875000000000000, 0.456598985000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.581192170000000, 0.375000000000000, 0.956598985000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.581192170000000, 0.875000000000000, 0.956598985000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.081192170000000, 0.375000000000000, 0.293401015000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 94 coordinates: [ 0.081192170000000, 0.875000000000000, 0.293401015000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.081192170000000, 0.375000000000000, 0.793401015000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.081192170000000, 0.875000000000000, 0.793401015000000 ] mass: 28.085500 reduced_to: 93 - symbol: Ca # 97 coordinates: [ 0.276223410000000, 0.375000000000000, 0.009909070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 98 coordinates: [ 0.276223410000000, 0.875000000000000, 0.009909070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 99 coordinates: [ 0.276223410000000, 0.375000000000000, 0.509909070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 100 coordinates: [ 0.276223410000000, 0.875000000000000, 0.509909070000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 101 coordinates: [ 0.723776590000000, 0.125000000000000, 0.490090930000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 102 coordinates: [ 0.723776590000000, 0.625000000000000, 0.490090930000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 103 coordinates: [ 0.723776590000000, 0.125000000000000, 0.990090930000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 104 coordinates: [ 0.723776590000000, 0.625000000000000, 0.990090930000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 105 coordinates: [ 0.776223410000000, 0.375000000000000, 0.240090930000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 106 coordinates: [ 0.776223410000000, 0.875000000000000, 0.240090930000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 107 coordinates: [ 0.776223410000000, 0.375000000000000, 0.740090930000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 108 coordinates: [ 0.776223410000000, 0.875000000000000, 0.740090930000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 109 coordinates: [ 0.223776590000000, 0.125000000000000, 0.259909070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 110 coordinates: [ 0.223776590000000, 0.625000000000000, 0.259909070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 111 coordinates: [ 0.223776590000000, 0.125000000000000, 0.759909070000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 112 coordinates: [ 0.223776590000000, 0.625000000000000, 0.759909070000000 ] mass: 40.078000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.705185950000000, 0.269759800000000, 0.123214330000000 ] - [ 0.270935540000000, -2.123392390000000, 0.005187570000000 ] - [ 0.095820440000000, 0.018061270000000, -1.624305840000000 ]- # 2 (O) - [ -1.705185950000000, 0.269759800000000, -0.123214330000000 ] - [ 0.270935540000000, -2.123392390000000, -0.005187570000000 ] - [ -0.095820440000000, -0.018061270000000, -1.624305840000000 ]- # 3 (O) - [ -1.705185950000000, -0.269759800000000, 0.123214330000000 ] - [ -0.270935540000000, -2.123392390000000, -0.005187570000000 ] - [ 0.095820440000000, -0.018061270000000, -1.624305840000000 ]- # 4 (O) - [ -1.705185950000000, -0.269759800000000, -0.123214330000000 ] - [ -0.270935540000000, -2.123392390000000, 0.005187570000000 ] - [ -0.095820440000000, 0.018061270000000, -1.624305840000000 ]- # 5 (O) - [ -1.705185950000000, 0.269759800000000, 0.123214330000000 ] - [ 0.270935540000000, -2.123392390000000, 0.005187570000000 ] - [ 0.095820440000000, 0.018061270000000, -1.624305840000000 ]- # 6 (O) - [ -1.705185950000000, 0.269759800000000, -0.123214330000000 ] - [ 0.270935540000000, -2.123392390000000, -0.005187570000000 ] - [ -0.095820440000000, -0.018061270000000, -1.624305840000000 ]- # 7 (O) - [ -1.705185950000000, -0.269759800000000, 0.123214330000000 ] - [ -0.270935540000000, -2.123392390000000, -0.005187570000000 ] - [ 0.095820440000000, -0.018061270000000, -1.624305840000000 ]- # 8 (O) - [ -1.705185950000000, -0.269759800000000, -0.123214330000000 ] - [ -0.270935540000000, -2.123392390000000, 0.005187570000000 ] - [ -0.095820440000000, 0.018061270000000, -1.624305840000000 ]- # 9 (O) - [ -2.145863720000000, 0.000000000000000, 0.066227590000000 ] - [ 0.000000000000000, -1.549118460000000, 0.000000000000000 ] - [ 0.040330580000000, 0.000000000000000, -1.684399160000000 ]- # 10 (O) - [ -2.145863720000000, 0.000000000000000, -0.066227590000000 ] - [ 0.000000000000000, -1.549118460000001, 0.000000000000000 ] - [ -0.040330580000000, 0.000000000000000, -1.684399160000000 ]- # 11 (O) - [ -2.145863720000000, 0.000000000000000, 0.066227590000000 ] - [ 0.000000000000000, -1.549118460000001, 0.000000000000000 ] - [ 0.040330580000000, 0.000000000000000, -1.684399160000000 ]- # 12 (O) - [ -2.145863720000000, 0.000000000000000, -0.066227590000000 ] - [ 0.000000000000000, -1.549118460000001, 0.000000000000000 ] - [ -0.040330580000000, 0.000000000000000, -1.684399160000000 ]- # 13 (O) - [ -1.445913560000000, 0.000000000000000, 0.021624650000000 ] - [ 0.000000000000000, -1.498561400000000, 0.000000000000000 ] - [ 0.004926420000000, 0.000000000000000, -2.394349180000000 ]- # 14 (O) - [ -1.445913560000000, 0.000000000000000, -0.021624650000000 ] - [ 0.000000000000000, -1.498561400000000, 0.000000000000000 ] - [ -0.004926420000000, 0.000000000000000, -2.394349180000000 ]- # 15 (O) - [ -1.445913560000000, 0.000000000000000, 0.021624650000000 ] - [ 0.000000000000000, -1.498561400000000, 0.000000000000000 ] - [ 0.004926420000000, 0.000000000000000, -2.394349180000000 ]- # 16 (O) - [ -1.445913560000000, 0.000000000000000, -0.021624650000000 ] - [ 0.000000000000000, -1.498561400000000, 0.000000000000000 ] - [ -0.004926420000000, 0.000000000000000, -2.394349180000000 ]- # 17 (Mg) - [ 1.716708640000000, -0.301345290000000, -0.106425470000000 ] - [ -0.267551080000000, 2.067181580000000, 0.134551450000000 ] - [ -0.034281550000000, 0.028310060000000, 2.249736180000000 ]- # 18 (Mg) - [ 1.716708640000000, 0.301345290000000, -0.106425470000000 ] - [ 0.267551080000000, 2.067181580000000, -0.134551450000000 ] - [ -0.034281550000000, -0.028310060000000, 2.249736180000000 ]- # 19 (Mg) - [ 1.716708640000000, -0.301345290000000, 0.106425470000000 ] - [ -0.267551080000000, 2.067181580000000, -0.134551450000000 ] - [ 0.034281550000000, -0.028310060000000, 2.249736180000000 ]- # 20 (Mg) - [ 1.716708640000000, 0.301345290000000, 0.106425470000000 ] - [ 0.267551080000000, 2.067181580000000, 0.134551450000000 ] - [ 0.034281550000000, 0.028310060000000, 2.249736180000000 ]- # 21 (Si) - [ 2.568149990000000, 0.000000000000000, -0.035552710000000 ] - [ 0.000000000000000, 2.832304010000000, 0.000000000000000 ] - [ -0.036456270000000, 0.000000000000000, 2.974993950000000 ]- # 22 (Si) - [ 2.568149990000000, 0.000000000000000, 0.035552710000000 ] - [ 0.000000000000000, 2.832304010000000, 0.000000000000000 ] - [ 0.036456270000000, 0.000000000000000, 2.974993950000000 ]- # 23 (Si) - [ 2.568149990000000, 0.000000000000000, -0.035552710000000 ] - [ 0.000000000000000, 2.832304010000000, 0.000000000000000 ] - [ -0.036456270000000, 0.000000000000000, 2.974993950000000 ]- # 24 (Si) - [ 2.568149990000000, 0.000000000000000, 0.035552710000000 ] - [ 0.000000000000000, 2.832304010000000, 0.000000000000000 ] - [ 0.036456270000000, 0.000000000000000, 2.974993950000000 ]- # 25 (Ca) - [ 2.717290560000000, 0.000000000000000, 0.086806020000000 ] - [ 0.000000000000000, 2.394979050000000, 0.000000000000000 ] - [ 0.057902180000000, 0.000000000000000, 2.102629880000000 ]- # 26 (Ca) - [ 2.717290560000000, 0.000000000000000, 0.086806020000000 ] - [ 0.000000000000000, 2.394979050000000, 0.000000000000000 ] - [ 0.057902180000000, 0.000000000000000, 2.102629880000000 ]- # 27 (Ca) - [ 2.717290560000000, 0.000000000000000, -0.086806020000000 ] - [ 0.000000000000000, 2.394979050000000, 0.000000000000000 ] - [ -0.057902180000000, 0.000000000000000, 2.102629880000000 ]- # 28 (Ca) - [ 2.717290560000000, 0.000000000000000, -0.086806020000000 ] - [ 0.000000000000000, 2.394979050000000, 0.000000000000000 ] - [ -0.057902180000000, 0.000000000000000, 2.102629880000000 ]dielectric_constant: - [ 2.947396540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.952819520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.938573560000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1335088500000000, 0.0957911700000000, 0.0289775800000000 ] - 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