# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9bb9f41-049a-4171-bd6b-7b07037d86ee/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 YH2(CO3)2 / C222_1 (20) / materials id 758103](https://mdr.nims.go.jp/datasets/4db408ad-07c9-45f7-b4a7-a604dd676818)

## 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: "C222_1"  number: 20  Hall_symbol: "C 2c 2"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,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.855192765000000,    -7.478229595000000,     0.000000250000000 ] # a  - [     3.855192765000000,     7.478229595000000,    -0.000000250000000 ] # b  - [     0.000000000000000,    -0.000000320000000,     9.520825520000001 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.708198150000000,  0.291801850000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.708262880000000,  0.291737120000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.291801850000000,  0.708198150000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.291737120000000,  0.708262880000000,  0.250000000000000 ]    mass: 88.905850  - symbol: H  # 5    coordinates: [  0.209389350000000,  0.006982230000000,  0.253270840000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.790610650000000,  0.993017770000000,  0.753270840000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.790536600000000,  0.993088940000000,  0.246725840000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.006911060000000,  0.209463400000000,  0.253274150000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.006982230000000,  0.209389350000000,  0.746729160000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.993017770000000,  0.790610650000000,  0.246729160000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.993088940000000,  0.790536600000000,  0.753274160000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.209463400000000,  0.006911060000000,  0.746725850000000 ]    mass: 1.007940  - symbol: C  # 13    coordinates: [  0.400163970000000,  0.400102690000000,  0.745005580000000 ]    mass: 12.010700  - symbol: C  # 14    coordinates: [  0.599897310000000,  0.599836030000000,  0.754994420000000 ]    mass: 12.010700  - symbol: C  # 15    coordinates: [  0.400102690000000,  0.400163970000000,  0.254994420000000 ]    mass: 12.010700  - symbol: C  # 16    coordinates: [  0.599836030000000,  0.599897310000000,  0.245005580000000 ]    mass: 12.010700  - symbol: C  # 17    coordinates: [  0.531879610000000,  0.082646690000000,  0.000000580000000 ]    mass: 12.010700  - symbol: C  # 18    coordinates: [  0.917353310000000,  0.468120390000000,  0.499999420000000 ]    mass: 12.010700  - symbol: C  # 19    coordinates: [  0.082646690000000,  0.531879610000000,  0.999999420000000 ]    mass: 12.010700  - symbol: C  # 20    coordinates: [  0.468120390000000,  0.917353310000000,  0.500000580000000 ]    mass: 12.010700  - symbol: O  # 21    coordinates: [  0.507580490000000,  0.002520930000000,  0.380359090000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.507657100000000,  0.002475780000000,  0.619665530000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.402254440000000,  0.251462520000000,  0.258654740000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.402307750000000,  0.251397650000000,  0.741336640000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.628629560000000,  0.271687660000000,  0.999982400000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.862508510000000,  0.137491490000000,  0.249999980000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.862580690000000,  0.137419310000000,  0.749999980000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.728312330000000,  0.371370430000000,  0.500017620000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.748602350000000,  0.597692250000000,  0.758663380000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.748537480000000,  0.597745560000000,  0.241345280000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.997479070000000,  0.492419510000000,  0.119640920000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.997524200000000,  0.492342900000000,  0.880334480000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.002520930000000,  0.507580490000000,  0.619640910000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.002475780000000,  0.507657100000000,  0.380334470000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.251462520000000,  0.402254440000000,  0.741345260000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.251397650000000,  0.402307750000000,  0.258663360000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.271687660000000,  0.628629560000000,  0.000017600000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.137419310000000,  0.862580690000000,  0.250000020000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.137491490000000,  0.862508510000000,  0.750000020000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.371370430000000,  0.728312330000000,  0.499982380000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.597692250000000,  0.748602350000000,  0.241336620000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.597745560000000,  0.748537480000000,  0.758654720000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.492342900000000,  0.997524200000000,  0.119665520000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.492419510000000,  0.997479070000000,  0.880359080000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.129695200857226,    -0.066860744732190,    -0.000000002247225 ] # a*  - [     0.129695200857226,     0.066860744732190,     0.000000002247225 ] # b*  - [    -0.000000000000000,     0.000000003511289,     0.105032908953046 ] # c*unit_cell:  lattice:  - [     7.710385530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.956459190000000,    -0.000000500000000 ] # b  - [     0.000000000000000,    -0.000000320000000,     9.520825520000001 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.000000000000000,  0.291801850000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.000000000000000,  0.291737120000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.500000000000000,  0.208198150000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.500000000000000,  0.208262880000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.500000000000000,  0.791801850000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 6    coordinates: [  0.500000000000000,  0.791737120000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.708198150000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 8    coordinates: [  0.000000000000000,  0.708262880000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: H  # 9    coordinates: [  0.608185790000000,  0.398796440000000,  0.253270840000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.891814210000000,  0.101203560000000,  0.753270840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.891812770000000,  0.101276170000000,  0.246725840000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.108187230000000,  0.101276170000000,  0.253274150000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.108185790000000,  0.101203560000000,  0.746729160000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.391814210000000,  0.398796440000000,  0.246729160000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.391812770000000,  0.398723830000000,  0.753274160000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.608187230000000,  0.398723830000000,  0.746725850000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.108185790000000,  0.898796440000000,  0.253270840000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.391814210000000,  0.601203560000000,  0.753270840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.391812770000000,  0.601276170000000,  0.246725840000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.608187230000000,  0.601276170000000,  0.253274150000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 21    coordinates: [  0.608185790000000,  0.601203560000000,  0.746729160000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 22    coordinates: [  0.891814210000000,  0.898796440000000,  0.246729160000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 23    coordinates: [  0.891812770000000,  0.898723830000000,  0.753274160000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 24    coordinates: [  0.108187230000000,  0.898723830000000,  0.746725850000000 ]    mass: 1.007940    reduced_to: 16  - symbol: C  # 25    coordinates: [  0.400133330000000,  0.999969360000000,  0.745005580000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 26    coordinates: [  0.599866670000000,  0.999969360000000,  0.754994420000000 ]    mass: 12.010700    reduced_to: 26  - symbol: C  # 27    coordinates: [  0.900133330000000,  0.500030640000000,  0.254994420000000 ]    mass: 12.010700    reduced_to: 27  - symbol: C  # 28    coordinates: [  0.099866670000000,  0.500030640000000,  0.245005580000000 ]    mass: 12.010700    reduced_to: 28  - symbol: C  # 29    coordinates: [  0.807263150000000,  0.275383540000000,  0.000000580000000 ]    mass: 12.010700    reduced_to: 29  - symbol: C  # 30    coordinates: [  0.192736850000000,  0.275383540000000,  0.499999420000000 ]    mass: 12.010700    reduced_to: 30  - symbol: C  # 31    coordinates: [  0.307263150000000,  0.224616460000000,  0.999999420000000 ]    mass: 12.010700    reduced_to: 31  - symbol: C  # 32    coordinates: [  0.692736850000000,  0.224616460000000,  0.500000580000000 ]    mass: 12.010700    reduced_to: 32  - symbol: C  # 33    coordinates: [  0.900133330000000,  0.499969360000000,  0.745005580000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 34    coordinates: [  0.099866670000000,  0.499969360000000,  0.754994420000000 ]    mass: 12.010700    reduced_to: 26  - symbol: C  # 35    coordinates: [  0.400133330000000,  0.000030640000000,  0.254994420000000 ]    mass: 12.010700    reduced_to: 27  - symbol: C  # 36    coordinates: [  0.599866670000000,  0.000030640000000,  0.245005580000000 ]    mass: 12.010700    reduced_to: 28  - symbol: C  # 37    coordinates: [  0.307263150000000,  0.775383540000000,  0.000000580000000 ]    mass: 12.010700    reduced_to: 29  - symbol: C  # 38    coordinates: [  0.692736850000000,  0.775383540000000,  0.499999420000000 ]    mass: 12.010700    reduced_to: 30  - symbol: C  # 39    coordinates: [  0.807263150000000,  0.724616460000000,  0.999999420000000 ]    mass: 12.010700    reduced_to: 31  - symbol: C  # 40    coordinates: [  0.192736850000000,  0.724616460000000,  0.500000580000000 ]    mass: 12.010700    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.755050710000000,  0.247470220000000,  0.380359090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.755066440000000,  0.247409340000000,  0.619665530000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.826858480000000,  0.424604040000000,  0.258654740000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.826852700000000,  0.424544950000000,  0.741336640000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.950158610000000,  0.321529050000000,  0.999982400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.137491490000000,  0.249999980000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.137419310000000,  0.749999980000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.049841380000000,  0.321529050000000,  0.500017620000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.173147300000000,  0.424544950000000,  0.758663380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.173141520000000,  0.424604040000000,  0.241345280000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.244949290000000,  0.247470220000000,  0.119640920000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.244933550000000,  0.247409350000000,  0.880334480000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.255050710000000,  0.252529780000000,  0.619640910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.255066440000000,  0.252590660000000,  0.380334470000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.326858480000000,  0.075395960000000,  0.741345260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.326852700000000,  0.075455050000000,  0.258663360000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.450158610000000,  0.178470950000000,  0.000017600000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.362580690000000,  0.250000020000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.362508510000000,  0.750000020000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.549841380000000,  0.178470950000000,  0.499982380000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.673147300000000,  0.075455050000000,  0.241336620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.673141520000000,  0.075395960000000,  0.758654720000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.744933550000000,  0.252590650000000,  0.119665520000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.744949290000000,  0.252529780000000,  0.880359080000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.255050710000000,  0.747470220000000,  0.380359090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.255066440000000,  0.747409340000000,  0.619665530000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.326858480000000,  0.924604040000000,  0.258654740000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.326852700000000,  0.924544950000000,  0.741336640000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.450158610000000,  0.821529050000000,  0.999982400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.637491490000000,  0.249999980000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.637419310000000,  0.749999980000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.549841380000000,  0.821529050000000,  0.500017620000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.673147300000000,  0.924544950000000,  0.758663380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.673141520000000,  0.924604040000000,  0.241345280000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.744949290000000,  0.747470220000000,  0.119640920000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.744933550000000,  0.747409350000000,  0.880334480000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.755050710000000,  0.752529780000000,  0.619640910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.755066440000000,  0.752590660000000,  0.380334470000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.826858480000000,  0.575395960000000,  0.741345260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.826852700000000,  0.575455050000000,  0.258663360000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.950158610000000,  0.678470950000000,  0.000017600000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.000000000000000,  0.862580690000000,  0.250000020000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.000000000000000,  0.862508510000000,  0.750000020000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.049841380000000,  0.678470950000000,  0.499982380000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 85    coordinates: [  0.173147300000000,  0.575455050000000,  0.241336620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 86    coordinates: [  0.173141520000000,  0.575395960000000,  0.758654720000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 87    coordinates: [  0.244933550000000,  0.752590650000000,  0.119665520000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 88    coordinates: [  0.244949290000000,  0.752529780000000,  0.880359080000000 ]    mass: 15.999400    reduced_to: 64supercell:  lattice:  - [     7.710385530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.956459190000000,    -0.000000500000000 ] # b  - [     0.000000000000000,    -0.000000320000000,     9.520825520000001 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.000000000000000,  0.291801850000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.000000000000000,  0.291737120000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.500000000000000,  0.208198150000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.500000000000000,  0.208262880000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.500000000000000,  0.791801850000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 6    coordinates: [  0.500000000000000,  0.791737120000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.708198150000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 8    coordinates: [  0.000000000000000,  0.708262880000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: H  # 9    coordinates: [  0.608185790000000,  0.398796440000000,  0.253270840000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.891814210000000,  0.101203560000000,  0.753270840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.891812770000000,  0.101276170000000,  0.246725840000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.108187230000000,  0.101276170000000,  0.253274150000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.108185790000000,  0.101203560000000,  0.746729160000000 ]    mass: 1.007940    reduced_to: 13  - 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