# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e23bd48-13a2-45f9-b8fc-1cbb2b24a58c/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 K2ZrGe2O7 / C2/c (15) / materials id 16871](https://mdr.nims.go.jp/datasets/cc5c58d9-c099-488a-a73e-f806d0e35130)

## 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:  - [     5.001830830000000,    -2.789603810000000,    -0.007398880000000 ] # a  - [     5.001830830000000,     2.789603810000000,    -0.007398880000000 ] # b  - [    -3.342269150000000,     0.000000000000000,    12.547720280000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.075778850000000,  0.190844290000000,  0.457595460000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.572543540000000,  0.675647280000000,  0.371663290000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.675647280000000,  0.572543540000000,  0.871663290000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.427456460000000,  0.324352720000000,  0.628336710000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.860489060000000,  0.139510940000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.139510940000000,  0.860489060000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.465344840000000,  0.784647420000000,  0.600041900000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.215352580000000,  0.534655160000000,  0.899958100000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.809155710000000,  0.924221150000000,  0.042404540000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.784647420000000,  0.465344840000000,  0.100041900000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.924221150000000,  0.809155710000000,  0.542404540000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.190844290000000,  0.075778850000000,  0.957595460000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.534655160000000,  0.215352580000000,  0.399958100000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.324352720000000,  0.427456460000000,  0.128336710000000 ]    mass: 15.999400  - symbol: K  # 15    coordinates: [  0.939127950000000,  0.357578450000000,  0.678159230000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.642421550000000,  0.060872050000000,  0.821840770000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.060872050000000,  0.642421550000000,  0.321840770000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.357578450000000,  0.939127950000000,  0.178159230000000 ]    mass: 39.098300  - symbol: Ge # 19    coordinates: [  0.680621210000000,  0.243900130000000,  0.121497450000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.243900130000000,  0.680621210000000,  0.621497450000000 ]    mass: 72.640000  - symbol: Ge # 21    coordinates: [  0.319378790000000,  0.756099870000000,  0.878502550000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.756099870000000,  0.319378790000000,  0.378502550000000 ]    mass: 72.640000  - symbol: Zr # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Zr # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.100002799480346,    -0.179236921819375,     0.026637210916276 ] # a*  - [     0.100002799480346,     0.179236921819375,     0.026637210916276 ] # b*  - [     0.000117935162166,     0.000000000000000,     0.079727165471544 ] # c*unit_cell:  lattice:  - [    10.003661660000001,     0.000000000000000,    -0.014797760000000 ] # a  - [     0.000000000000000,     5.579207620000000,     0.000000000000000 ] # b  - [    -3.342269150000000,     0.000000000000000,    12.547720280000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.133311570000000,  0.057532720000000,  0.457595460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.124095410000000,  0.551551870000000,  0.371663290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.124095410000000,  0.448448130000000,  0.871663290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.875904590000000,  0.448448130000000,  0.628336710000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.139510940000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.860489060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.624996130000000,  0.159651290000000,  0.600041900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.875003870000000,  0.659651290000000,  0.899958100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.866688430000000,  0.057532720000000,  0.042404540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.124996130000000,  0.340348710000000,  0.100041900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.866688430000000,  0.942467280000000,  0.542404540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.133311570000000,  0.942467280000000,  0.957595460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.375003870000000,  0.840348710000000,  0.399958100000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.875904590000000,  0.551551870000000,  0.128336710000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.633311570000000,  0.557532720000000,  0.457595460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.624095410000000,  0.051551870000000,  0.371663290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.624095410000000,  0.948448130000000,  0.871663290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.375904590000000,  0.948448130000000,  0.628336710000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.639510940000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.360489060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.124996130000000,  0.659651290000000,  0.600041900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.375003870000000,  0.159651290000000,  0.899958100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.366688430000000,  0.557532720000000,  0.042404540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.624996130000000,  0.840348710000000,  0.100041900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.366688430000000,  0.442467280000000,  0.542404540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.633311570000000,  0.442467280000000,  0.957595460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.875003870000000,  0.340348710000000,  0.399958100000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.375904590000000,  0.051551870000000,  0.128336710000000 ]    mass: 15.999400    reduced_to: 14  - symbol: K  # 29    coordinates: [  0.648353200000000,  0.709225250000000,  0.678159230000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.851646800000000,  0.209225250000000,  0.821840770000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.351646800000000,  0.290774750000000,  0.321840770000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.148353200000000,  0.790774750000000,  0.178159230000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.148353200000000,  0.209225250000000,  0.678159230000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 34    coordinates: [  0.351646800000000,  0.709225250000000,  0.821840770000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 35    coordinates: [  0.851646800000000,  0.790774750000000,  0.321840770000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 36    coordinates: [  0.648353200000000,  0.290774750000000,  0.178159230000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Ge # 37    coordinates: [  0.962260670000000,  0.281639460000000,  0.121497450000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.962260670000000,  0.718360540000000,  0.621497450000000 ]    mass: 72.640000    reduced_to: 38  - symbol: Ge # 39    coordinates: [  0.037739330000000,  0.718360540000000,  0.878502550000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.037739330000000,  0.281639460000000,  0.378502550000000 ]    mass: 72.640000    reduced_to: 40  - symbol: Ge # 41    coordinates: [  0.462260670000000,  0.781639460000000,  0.121497450000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 42    coordinates: [  0.462260670000000,  0.218360540000000,  0.621497450000000 ]    mass: 72.640000    reduced_to: 38  - symbol: Ge # 43    coordinates: [  0.537739330000000,  0.218360540000000,  0.878502550000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 44    coordinates: [  0.537739330000000,  0.781639460000000,  0.378502550000000 ]    mass: 72.640000    reduced_to: 40  - symbol: Zr # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 45  - symbol: Zr # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 46  - symbol: Zr # 47    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 45  - symbol: Zr # 48    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 46supercell:  lattice:  - [    10.003661660000001,     0.000000000000000,    -0.014797760000000 ] # a  - [     0.000000000000000,    11.158415240000000,     0.000000000000000 ] # b  - [    -3.342269150000000,     0.000000000000000,    12.547720280000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.133311570000000,  0.028766360000000,  0.457595460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.133311570000000,  0.528766360000000,  0.457595460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.124095410000000,  0.275775935000000,  0.371663290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.124095410000000,  0.775775935000000,  0.371663290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.124095410000000,  0.224224065000000,  0.871663290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.124095410000000,  0.724224065000000,  0.871663290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.875904590000000,  0.224224065000000,  0.628336710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.875904590000000,  0.724224065000000,  0.628336710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.069755470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.569755470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.430244530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.930244530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.624996130000000,  0.079825645000000,  0.600041900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.624996130000000,  0.579825645000000,  0.600041900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.875003870000000,  0.329825645000000,  0.899958100000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.875003870000000,  0.829825645000000,  0.899958100000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.866688430000000,  0.028766360000000,  0.042404540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.866688430000000,  0.528766360000000,  0.042404540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.124996130000000,  0.170174355000000,  0.100041900000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.124996130000000,  0.670174355000000,  0.100041900000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.866688430000000,  0.471233640000000,  0.542404540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.866688430000000,  0.971233640000000,  0.542404540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.133311570000000,  0.471233640000000,  0.957595460000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.133311570000000,  0.971233640000000,  0.957595460000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.375003870000000,  0.420174355000000,  0.399958100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.375003870000000,  0.920174355000000,  0.399958100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.875904590000000,  0.275775935000000,  0.128336710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.875904590000000,  0.775775935000000,  0.128336710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.633311570000000,  0.278766360000000,  0.457595460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.633311570000000,  0.778766360000000,  0.457595460000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.624095410000000,  0.025775935000000,  0.371663290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.624095410000000,  0.525775935000000,  0.371663290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.624095410000000,  0.474224065000000,  0.871663290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.624095410000000,  0.974224065000000,  0.871663290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.375904590000000,  0.474224065000000,  0.628336710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.375904590000000,  0.974224065000000,  0.628336710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.319755470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.819755470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.180244530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.680244530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.124996130000000,  0.329825645000000,  0.600041900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.124996130000000,  0.829825645000000,  0.600041900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.375003870000000,  0.079825645000000,  0.899958100000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.375003870000000,  0.579825645000000,  0.899958100000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.366688430000000,  0.278766360000000,  0.042404540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.366688430000000,  0.778766360000000,  0.042404540000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.624996130000000,  0.420174355000000,  0.100041900000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.624996130000000,  0.920174355000000,  0.100041900000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.366688430000000,  0.221233640000000,  0.542404540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.366688430000000,  0.721233640000000,  0.542404540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.633311570000000,  0.221233640000000,  0.957595460000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.633311570000000,  0.721233640000000,  0.957595460000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.875003870000000,  0.170174355000000,  0.399958100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.875003870000000,  0.670174355000000,  0.399958100000000 ]    mass: 15.999400    reduced_to: 25  - 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