# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fff05334-97e9-4cea-9457-2ae521a41a6c/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 Li4SeO5 / C2/c (15) / materials id 4426](https://mdr.nims.go.jp/datasets/bddd9b38-868d-42c3-927c-e3bca6b66c7c)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.349917735000000,    -2.869131850000000,     0.000646490000000 ] # a  - [     4.349917735000000,     2.869131850000000,     0.000646490000000 ] # b  - [    -1.100917140000000,     0.000000000000000,     7.739336840000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.033029030000000,  0.363271410000000,  0.645923250000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.636728590000000,  0.966970970000000,  0.854076750000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.222656680000000,  0.565909640000000,  0.056905750000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.434090360000000,  0.777343320000000,  0.443094250000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.777343320000000,  0.434090360000000,  0.943094250000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.565909640000000,  0.222656680000000,  0.556905750000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.966970970000000,  0.636728590000000,  0.354076750000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.363271410000000,  0.033029030000000,  0.145923250000000 ]    mass: 6.941000  - symbol: O  # 9    coordinates: [  0.349990760000000,  0.007511820000000,  0.659333550000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.992488180000000,  0.650009240000000,  0.840666450000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.131150430000000,  0.868849570000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.868849570000000,  0.131150430000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.766820310000000,  0.412020330000000,  0.427845950000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.587979670000000,  0.233179690000000,  0.072154050000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.233179690000000,  0.587979670000000,  0.572154050000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.412020330000000,  0.766820310000000,  0.927845950000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.007511820000000,  0.349990760000000,  0.159333550000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.650009240000000,  0.992488180000000,  0.340666450000000 ]    mass: 15.999400  - symbol: Se # 19    coordinates: [  0.171408260000000,  0.828591740000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.828591740000000,  0.171408260000000,  0.250000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.114942272482854,    -0.174268742651196,     0.016350485901183 ] # a*  - [     0.114942272482854,     0.174268742651196,     0.016350485901183 ] # b*  - [    -0.000019202944974,     0.000000000000000,     0.129207305460650 ] # c*unit_cell:  lattice:  - [     8.699835470000000,     0.000000000000000,     0.001292980000000 ] # a  - [     0.000000000000000,     5.738263700000000,     0.000000000000000 ] # b  - [    -1.100917140000000,     0.000000000000000,     7.739336840000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.198150220000000,  0.165121190000000,  0.645923250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.801849780000000,  0.165121190000000,  0.854076750000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.394283160000000,  0.171626480000000,  0.056905750000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.605716840000000,  0.171626480000000,  0.443094250000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.605716840000000,  0.828373520000000,  0.943094250000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.394283160000000,  0.828373520000000,  0.556905750000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.801849780000000,  0.834878810000000,  0.354076750000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.198150220000000,  0.834878810000000,  0.145923250000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.698150220000000,  0.665121190000000,  0.645923250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.301849780000000,  0.665121190000000,  0.854076750000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.894283160000000,  0.671626480000000,  0.056905750000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.105716840000000,  0.671626480000000,  0.443094250000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.105716840000000,  0.328373520000000,  0.943094250000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.894283160000000,  0.328373520000000,  0.556905750000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.301849780000000,  0.334878810000000,  0.354076750000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.698150220000000,  0.334878810000000,  0.145923250000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.178751290000000,  0.828760530000000,  0.659333550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.821248710000000,  0.828760530000000,  0.840666450000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.368849570000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.631150430000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.589420320000000,  0.822600010000000,  0.427845950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.410579680000000,  0.822600010000000,  0.072154050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.410579680000000,  0.177399990000000,  0.572154050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.589420320000000,  0.177399990000000,  0.927845950000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.178751290000000,  0.171239470000000,  0.159333550000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.821248710000000,  0.171239470000000,  0.340666450000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.678751290000000,  0.328760530000000,  0.659333550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 28    coordinates: [  0.321248710000000,  0.328760530000000,  0.840666450000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.868849570000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.131150430000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 31    coordinates: [  0.089420320000000,  0.322600010000000,  0.427845950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.910579680000000,  0.322600010000000,  0.072154050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.910579680000000,  0.677399990000000,  0.572154050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 34    coordinates: [  0.089420320000000,  0.677399990000000,  0.927845950000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 35    coordinates: [  0.678751290000000,  0.671239470000000,  0.159333550000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.321248710000000,  0.671239470000000,  0.340666450000000 ]    mass: 15.999400    reduced_to: 26  - symbol: Se # 37    coordinates: [  0.500000000000000,  0.328591740000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.500000000000000,  0.671408260000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.000000000000000,  0.828591740000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.000000000000000,  0.171408260000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 38supercell:  lattice:  - [     8.699835470000000,     0.000000000000000,     0.001292980000000 ] # a  - [     0.000000000000000,    11.476527400000000,     0.000000000000000 ] # b  - [    -1.100917140000000,     0.000000000000000,     7.739336840000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.198150220000000,  0.082560595000000,  0.645923250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.198150220000000,  0.582560595000000,  0.645923250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.801849780000000,  0.082560595000000,  0.854076750000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.801849780000000,  0.582560595000000,  0.854076750000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.394283160000000,  0.085813240000000,  0.056905750000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.394283160000000,  0.585813240000000,  0.056905750000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.605716840000000,  0.085813240000000,  0.443094250000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.605716840000000,  0.585813240000000,  0.443094250000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.605716840000000,  0.414186760000000,  0.943094250000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.605716840000000,  0.914186760000000,  0.943094250000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.394283160000000,  0.414186760000000,  0.556905750000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.394283160000000,  0.914186760000000,  0.556905750000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.801849780000000,  0.417439405000000,  0.354076750000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.801849780000000,  0.917439405000000,  0.354076750000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.198150220000000,  0.417439405000000,  0.145923250000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.198150220000000,  0.917439405000000,  0.145923250000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.698150220000000,  0.332560595000000,  0.645923250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.698150220000000,  0.832560595000000,  0.645923250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.301849780000000,  0.332560595000000,  0.854076750000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.301849780000000,  0.832560595000000,  0.854076750000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 21    coordinates: [  0.894283160000000,  0.335813240000000,  0.056905750000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.894283160000000,  0.835813240000000,  0.056905750000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 23    coordinates: [  0.105716840000000,  0.335813240000000,  0.443094250000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.105716840000000,  0.835813240000000,  0.443094250000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 25    coordinates: [  0.105716840000000,  0.164186760000000,  0.943094250000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 26    coordinates: [  0.105716840000000,  0.664186760000000,  0.943094250000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 27    coordinates: [  0.894283160000000,  0.164186760000000,  0.556905750000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 28    coordinates: [  0.894283160000000,  0.664186760000000,  0.556905750000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 29    coordinates: [  0.301849780000000,  0.167439405000000,  0.354076750000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 30    coordinates: [  0.301849780000000,  0.667439405000000,  0.354076750000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 31    coordinates: [  0.698150220000000,  0.167439405000000,  0.145923250000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 32    coordinates: [  0.698150220000000,  0.667439405000000,  0.145923250000000 ]    mass: 6.941000    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.178751290000000,  0.414380265000000,  0.659333550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.178751290000000,  0.914380265000000,  0.659333550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.821248710000000,  0.414380265000000,  0.840666450000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.821248710000000,  0.914380265000000,  0.840666450000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.184424785000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.684424785000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.315575215000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.815575215000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.589420320000000,  0.411300005000000,  0.427845950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.589420320000000,  0.911300005000000,  0.427845950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.410579680000000,  0.411300005000000,  0.072154050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.410579680000000,  0.911300005000000,  0.072154050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.410579680000000,  0.088699995000000,  0.572154050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.410579680000000,  0.588699995000000,  0.572154050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.589420320000000,  0.088699995000000,  0.927845950000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.589420320000000,  0.588699995000000,  0.927845950000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.178751290000000,  0.085619735000000,  0.159333550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.178751290000000,  0.585619735000000,  0.159333550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.821248710000000,  0.085619735000000,  0.340666450000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.821248710000000,  0.585619735000000,  0.340666450000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.678751290000000,  0.164380265000000,  0.659333550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 54    coordinates: [  0.678751290000000,  0.664380265000000,  0.659333550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 55    coordinates: [  0.321248710000000,  0.164380265000000,  0.840666450000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 56    coordinates: [  0.321248710000000,  0.664380265000000,  0.840666450000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.434424785000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.934424785000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.065575215000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.565575215000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 61    coordinates: [  0.089420320000000,  0.161300005000000,  0.427845950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.089420320000000,  0.661300005000000,  0.427845950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 63    coordinates: [  0.910579680000000,  0.161300005000000,  0.072154050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.910579680000000,  0.661300005000000,  0.072154050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 65    coordinates: [  0.910579680000000,  0.338699995000000,  0.572154050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.910579680000000,  0.838699995000000,  0.572154050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 67    coordinates: [  0.089420320000000,  0.338699995000000,  0.927845950000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 68    coordinates: [  0.089420320000000,  0.838699995000000,  0.927845950000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 69    coordinates: [  0.678751290000000,  0.335619735000000,  0.159333550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.678751290000000,  0.835619735000000,  0.159333550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 71    coordinates: [  0.321248710000000,  0.335619735000000,  0.340666450000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 72    coordinates: [  0.321248710000000,  0.835619735000000,  0.340666450000000 ]    mass: 15.999400    reduced_to: 51  - symbol: Se # 73    coordinates: [  0.500000000000000,  0.164295870000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 74    coordinates: [  0.500000000000000,  0.664295870000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 75    coordinates: [  0.500000000000000,  0.335704130000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 75  - symbol: Se # 76    coordinates: [  0.500000000000000,  0.835704130000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 75  - symbol: Se # 77    coordinates: [  0.000000000000000,  0.414295870000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 78    coordinates: [  0.000000000000000,  0.914295870000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 79    coordinates: [  0.000000000000000,  0.085704130000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 75  - symbol: Se # 80    coordinates: [  0.000000000000000,  0.585704130000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0099999998895587,  0.0000000000000000,  0.0000014862119981 ]  forces:  - [  -0.0580708200000000, -0.0095691800000000,  0.0017943700000000 ]  - 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