# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a9319ec-242e-4dc3-a50e-3c7d4c457a98/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 KGaP2O7 / P2_1/c (14) / materials id 18348](https://mdr.nims.go.jp/datasets/05f1a344-1d68-44b4-8c84-33747c231453)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.357298120000000,     0.000000000000000,     0.004986860000000 ] # a  - [     0.000000000000000,     9.878383579999999,     0.000000000000000 ] # b  - [    -2.378811310000000,     0.000000000000000,     7.865562320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.662510710000000,  0.443833940000000,  0.685962100000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.337489290000000,  0.943833940000000,  0.814037900000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.337489290000000,  0.556166060000000,  0.314037900000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.662510710000000,  0.056166060000000,  0.185962100000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.919290920000000,  0.237475740000000,  0.246953700000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.080709080000000,  0.737475740000000,  0.253046300000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.080709080000000,  0.762524260000000,  0.753046300000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.919290920000000,  0.262524260000000,  0.746953700000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.006887920000000,  0.994337010000000,  0.278806650000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.993112080000000,  0.494337010000000,  0.221193350000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.993112080000000,  0.005662990000000,  0.721193350000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.006887920000000,  0.505662990000000,  0.778806650000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.857375170000000,  0.091579350000000,  0.983456110000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.142624830000000,  0.591579350000000,  0.516543890000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.142624830000000,  0.908420650000000,  0.016543890000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.857375170000000,  0.408420650000000,  0.483456110000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.681284600000000,  0.395715990000000,  0.988479980000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.318715400000000,  0.895715990000000,  0.511520020000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.318715400000000,  0.604284010000000,  0.011520020000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.681284600000000,  0.104284010000000,  0.488479980000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.359068380000000,  0.422143420000000,  0.764789150000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.640931620000000,  0.922143420000000,  0.735210850000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.640931620000000,  0.577856580000000,  0.235210850000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.359068380000000,  0.077856580000000,  0.264789150000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.547409340000000,  0.214876610000000,  0.756648960000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.452590660000000,  0.714876610000000,  0.743351040000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.452590660000000,  0.785123390000000,  0.243351040000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.547409340000000,  0.285123390000000,  0.256648960000000 ]    mass: 15.999400  - symbol: P  # 29    coordinates: [  0.869404110000000,  0.403391460000000,  0.668412500000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.130595890000000,  0.903391460000000,  0.831587500000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.130595890000000,  0.596608540000000,  0.331587500000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.869404110000000,  0.096608540000000,  0.168412500000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.560258340000000,  0.135279760000000,  0.309112580000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.439741660000000,  0.635279760000000,  0.190887420000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.439741660000000,  0.864720240000000,  0.690887420000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.560258340000000,  0.364720240000000,  0.809112580000000 ]    mass: 30.973762  - symbol: K  # 37    coordinates: [  0.824100710000000,  0.678850660000000,  0.945340430000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.175899290000000,  0.178850660000000,  0.554659570000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.175899290000000,  0.321149340000000,  0.054659570000000 ]    mass: 39.098300  - symbol: K  # 40    coordinates: [  0.824100710000000,  0.821149340000000,  0.445340430000000 ]    mass: 39.098300  - symbol: Ga # 41    coordinates: [  0.762472020000000,  0.399966980000000,  0.239470830000000 ]    mass: 69.723000  - symbol: Ga # 42    coordinates: [  0.237527980000000,  0.899966980000000,  0.260529170000000 ]    mass: 69.723000  - symbol: Ga # 43    coordinates: [  0.237527980000000,  0.600033020000000,  0.760529170000000 ]    mass: 69.723000  - symbol: Ga # 44    coordinates: [  0.762472020000000,  0.100033020000000,  0.739470830000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [     0.135891604866661,     0.000000000000000,     0.041098204227421 ] # a*  - [     0.000000000000000,     0.101231136845569,     0.000000000000000 ] # b*  - [    -0.000086156892677,     0.000000000000000,     0.127110435126432 ] # c*unit_cell:  lattice:  - [     7.357298120000000,     0.000000000000000,     0.004986860000000 ] # a  - [     0.000000000000000,     9.878383579999999,     0.000000000000000 ] # b  - [    -2.378811310000000,     0.000000000000000,     7.865562320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.662510710000000,  0.443833940000000,  0.685962100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.337489290000000,  0.943833940000000,  0.814037900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.337489290000000,  0.556166060000000,  0.314037900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.662510710000000,  0.056166060000000,  0.185962100000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.919290920000000,  0.237475740000000,  0.246953700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.080709080000000,  0.737475740000000,  0.253046300000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.080709080000000,  0.762524260000000,  0.753046300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.919290920000000,  0.262524260000000,  0.746953700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.006887920000000,  0.994337010000000,  0.278806650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.993112080000000,  0.494337010000000,  0.221193350000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.993112080000000,  0.005662990000000,  0.721193350000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.006887920000000,  0.505662990000000,  0.778806650000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.857375170000000,  0.091579350000000,  0.983456110000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.142624830000000,  0.591579350000000,  0.516543890000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.142624830000000,  0.908420650000000,  0.016543890000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.857375170000000,  0.408420650000000,  0.483456110000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.681284600000000,  0.395715990000000,  0.988479980000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.318715400000000,  0.895715990000000,  0.511520020000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.318715400000000,  0.604284010000000,  0.011520020000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.681284600000000,  0.104284010000000,  0.488479980000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.359068380000000,  0.422143420000000,  0.764789150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.640931620000000,  0.922143420000000,  0.735210850000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.640931620000000,  0.577856580000000,  0.235210850000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.359068380000000,  0.077856580000000,  0.264789150000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.547409340000000,  0.214876610000000,  0.756648960000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.452590660000000,  0.714876610000000,  0.743351040000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.452590660000000,  0.785123390000000,  0.243351040000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.547409340000000,  0.285123390000000,  0.256648960000000 ]    mass: 15.999400    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.869404110000000,  0.403391460000000,  0.668412500000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.130595890000000,  0.903391460000000,  0.831587500000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.130595890000000,  0.596608540000000,  0.331587500000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.869404110000000,  0.096608540000000,  0.168412500000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.560258340000000,  0.135279760000000,  0.309112580000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.439741660000000,  0.635279760000000,  0.190887420000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.439741660000000,  0.864720240000000,  0.690887420000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.560258340000000,  0.364720240000000,  0.809112580000000 ]    mass: 30.973762    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.824100710000000,  0.678850660000000,  0.945340430000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.175899290000000,  0.178850660000000,  0.554659570000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.175899290000000,  0.321149340000000,  0.054659570000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.824100710000000,  0.821149340000000,  0.445340430000000 ]    mass: 39.098300    reduced_to: 40  - symbol: Ga # 41    coordinates: [  0.762472020000000,  0.399966980000000,  0.239470830000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.237527980000000,  0.899966980000000,  0.260529170000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.237527980000000,  0.600033020000000,  0.760529170000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.762472020000000,  0.100033020000000,  0.739470830000000 ]    mass: 69.723000    reduced_to: 44supercell:  lattice:  - [    14.714596240000001,     0.000000000000000,     0.009973720000000 ] # a  - [     0.000000000000000,     9.878383579999999,     0.000000000000000 ] # b  - [    -2.378811310000000,     0.000000000000000,     7.865562320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.331255355000000,  0.443833940000000,  0.685962100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.831255355000000,  0.443833940000000,  0.685962100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.168744645000000,  0.943833940000000,  0.814037900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.668744645000000,  0.943833940000000,  0.814037900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.168744645000000,  0.556166060000000,  0.314037900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.668744645000000,  0.556166060000000,  0.314037900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.331255355000000,  0.056166060000000,  0.185962100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.831255355000000,  0.056166060000000,  0.185962100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.459645460000000,  0.237475740000000,  0.246953700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.959645460000000,  0.237475740000000,  0.246953700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.040354540000000,  0.737475740000000,  0.253046300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.540354540000000,  0.737475740000000,  0.253046300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.040354540000000,  0.762524260000000,  0.753046300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.540354540000000,  0.762524260000000,  0.753046300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.459645460000000,  0.262524260000000,  0.746953700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.959645460000000,  0.262524260000000,  0.746953700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.003443960000000,  0.994337010000000,  0.278806650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.503443960000000,  0.994337010000000,  0.278806650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.496556040000000,  0.494337010000000,  0.221193350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.996556040000000,  0.494337010000000,  0.221193350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.496556040000000,  0.005662990000000,  0.721193350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.996556040000000,  0.005662990000000,  0.721193350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.003443960000000,  0.505662990000000,  0.778806650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.503443960000000,  0.505662990000000,  0.778806650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.428687585000000,  0.091579350000000,  0.983456110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.928687585000000,  0.091579350000000,  0.983456110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.071312415000000,  0.591579350000000,  0.516543890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.571312415000000,  0.591579350000000,  0.516543890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.071312415000000,  0.908420650000000,  0.016543890000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.571312415000000,  0.908420650000000,  0.016543890000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.428687585000000,  0.408420650000000,  0.483456110000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.928687585000000,  0.408420650000000,  0.483456110000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.340642300000000,  0.395715990000000,  0.988479980000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.840642300000000,  0.395715990000000,  0.988479980000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.159357700000000,  0.895715990000000,  0.511520020000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.659357700000000,  0.895715990000000,  0.511520020000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.159357700000000,  0.604284010000000,  0.011520020000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.659357700000000,  0.604284010000000,  0.011520020000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.340642300000000,  0.104284010000000,  0.488479980000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.840642300000000,  0.104284010000000,  0.488479980000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.179534190000000,  0.422143420000000,  0.764789150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.679534190000000,  0.422143420000000,  0.764789150000000 ]    mass: 15.999400    reduced_to: 41  - 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