# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77edc67b-9541-424b-a4a7-4cc2f20d79d6/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 Sr(H9O5)2 / P4/ncc (130) / materials id 24312](https://mdr.nims.go.jp/datasets/3a9f5919-7a54-491d-b3d4-12425bbde7c7)

## 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: "P4/ncc"  number: 130  Hall_symbol: "P 4ab 2n -1ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.868113210000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.868113210000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.123708730000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.711617800000000,  0.596564630000000,  0.469281320000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.288382200000000,  0.403435370000000,  0.469281320000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.596564630000000,  0.711617800000000,  0.030718680000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.096564630000000,  0.788382200000000,  0.469281320000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.903435370000000,  0.211617800000000,  0.469281320000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.788382200000000,  0.096564630000000,  0.030718680000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.211617800000000,  0.903435370000000,  0.030718680000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.403435370000000,  0.288382200000000,  0.030718680000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.788382200000000,  0.903435370000000,  0.530718680000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.211617800000000,  0.096564630000000,  0.530718680000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.903435370000000,  0.788382200000000,  0.969281320000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.403435370000000,  0.711617800000000,  0.530718680000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.596564630000000,  0.288382200000000,  0.530718680000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.711617800000000,  0.403435370000000,  0.969281320000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.288382200000000,  0.596564630000000,  0.969281320000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.096564630000000,  0.211617800000000,  0.969281320000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.830474230000000,  0.559462700000000,  0.363965610000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.169525770000000,  0.440537300000000,  0.363965610000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.559462700000000,  0.830474230000000,  0.136034390000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.059462700000000,  0.669525770000000,  0.363965610000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.940537300000000,  0.330474230000000,  0.363965610000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.669525770000000,  0.059462700000000,  0.136034390000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.330474230000000,  0.940537300000000,  0.136034390000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.440537300000000,  0.169525770000000,  0.136034390000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.669525770000000,  0.940537300000000,  0.636034390000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.330474230000000,  0.059462700000000,  0.636034390000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.940537300000000,  0.669525770000000,  0.863965610000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.440537300000000,  0.830474230000000,  0.636034390000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.714297050000000,  0.260315790000000,  0.371358000000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.559462700000000,  0.169525770000000,  0.636034390000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.169525770000000,  0.559462700000000,  0.863965610000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.059462700000000,  0.330474230000000,  0.863965610000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.739684210000000,  0.714297050000000,  0.628642000000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.260315790000000,  0.285702950000000,  0.628642000000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.714297050000000,  0.739684210000000,  0.871358000000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.214297050000000,  0.760315790000000,  0.628642000000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.785702950000000,  0.239684210000000,  0.628642000000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.760315790000000,  0.214297050000000,  0.871358000000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.239684210000000,  0.785702950000000,  0.871358000000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.285702950000000,  0.260315790000000,  0.871358000000000 ]    mass: 1.007940  - symbol: H  # 41    coordinates: [  0.760315790000000,  0.785702950000000,  0.371358000000000 ]    mass: 1.007940  - symbol: H  # 42    coordinates: [  0.239684210000000,  0.214297050000000,  0.371358000000000 ]    mass: 1.007940  - symbol: H  # 43    coordinates: [  0.785702950000000,  0.760315790000000,  0.128642000000000 ]    mass: 1.007940  - symbol: H  # 44    coordinates: [  0.285702950000000,  0.739684210000000,  0.371358000000000 ]    mass: 1.007940  - symbol: H  # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.011141210000000 ]    mass: 1.007940  - symbol: H  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.488858790000000 ]    mass: 1.007940  - symbol: H  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.988858790000000 ]    mass: 1.007940  - symbol: H  # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.511141210000000 ]    mass: 1.007940  - symbol: H  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.255762170000000 ]    mass: 1.007940  - symbol: H  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.244237830000000 ]    mass: 1.007940  - symbol: H  # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.744237830000000 ]    mass: 1.007940  - symbol: H  # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.755762170000000 ]    mass: 1.007940  - symbol: H  # 53    coordinates: [  0.056970610000000,  0.328290050000000,  0.120011220000000 ]    mass: 1.007940  - symbol: H  # 54    coordinates: [  0.171709950000000,  0.556970610000000,  0.120011220000000 ]    mass: 1.007940  - symbol: H  # 55    coordinates: [  0.828290050000000,  0.443029390000000,  0.120011220000000 ]    mass: 1.007940  - symbol: H  # 56    coordinates: [  0.556970610000000,  0.171709950000000,  0.379988780000000 ]    mass: 1.007940  - symbol: H  # 57    coordinates: [  0.443029390000000,  0.828290050000000,  0.379988780000000 ]    mass: 1.007940  - symbol: H  # 58    coordinates: [  0.943029390000000,  0.671709950000000,  0.120011220000000 ]    mass: 1.007940  - symbol: H  # 59    coordinates: [  0.328290050000000,  0.056970610000000,  0.379988780000000 ]    mass: 1.007940  - symbol: H  # 60    coordinates: [  0.671709950000000,  0.943029390000000,  0.379988780000000 ]    mass: 1.007940  - symbol: H  # 61    coordinates: [  0.443029390000000,  0.171709950000000,  0.879988780000000 ]    mass: 1.007940  - symbol: H  # 62    coordinates: [  0.328290050000000,  0.943029390000000,  0.879988780000000 ]    mass: 1.007940  - symbol: H  # 63    coordinates: [  0.671709950000000,  0.056970610000000,  0.879988780000000 ]    mass: 1.007940  - symbol: H  # 64    coordinates: [  0.943029390000000,  0.328290050000000,  0.620011220000000 ]    mass: 1.007940  - symbol: H  # 65    coordinates: [  0.056970610000000,  0.671709950000000,  0.620011220000000 ]    mass: 1.007940  - symbol: H  # 66    coordinates: [  0.556970610000000,  0.828290050000000,  0.879988780000000 ]    mass: 1.007940  - symbol: H  # 67    coordinates: [  0.171709950000000,  0.443029390000000,  0.620011220000000 ]    mass: 1.007940  - symbol: H  # 68    coordinates: [  0.828290050000000,  0.556970610000000,  0.620011220000000 ]    mass: 1.007940  - symbol: H  # 69    coordinates: [  0.214297050000000,  0.239684210000000,  0.128642000000000 ]    mass: 1.007940  - symbol: H  # 70    coordinates: [  0.260315790000000,  0.714297050000000,  0.128642000000000 ]    mass: 1.007940  - symbol: H  # 71    coordinates: [  0.739684210000000,  0.285702950000000,  0.128642000000000 ]    mass: 1.007940  - symbol: H  # 72    coordinates: [  0.830474230000000,  0.440537300000000,  0.863965610000000 ]    mass: 1.007940  - symbol: O  # 73    coordinates: [  0.725490680000000,  0.603838340000000,  0.379111790000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.274509320000000,  0.396161660000000,  0.379111790000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.603838340000000,  0.725490680000000,  0.120888210000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.103838340000000,  0.774509320000000,  0.379111790000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.896161660000000,  0.225490680000000,  0.379111790000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.774509320000000,  0.103838340000000,  0.120888210000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.225490680000000,  0.896161660000000,  0.120888210000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.396161660000000,  0.274509320000000,  0.120888210000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.774509320000000,  0.896161660000000,  0.620888210000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.225490680000000,  0.103838340000000,  0.620888210000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.896161660000000,  0.774509320000000,  0.879111790000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.396161660000000,  0.725490680000000,  0.620888210000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.603838340000000,  0.274509320000000,  0.620888210000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.725490680000000,  0.396161660000000,  0.879111790000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.274509320000000,  0.603838340000000,  0.879111790000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.103838340000000,  0.225490680000000,  0.879111790000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.722236470000000,  0.601448830000000,  0.620016430000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.277763530000000,  0.398551170000000,  0.620016430000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.601448830000000,  0.722236470000000,  0.879983570000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.101448830000000,  0.777763530000000,  0.620016430000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.898551170000000,  0.222236470000000,  0.620016430000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.777763530000000,  0.101448830000000,  0.879983570000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.222236470000000,  0.898551170000000,  0.879983570000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.398551170000000,  0.277763530000000,  0.879983570000000 ]    mass: 15.999400  - symbol: O  # 97    coordinates: [  0.777763530000000,  0.898551170000000,  0.379983570000000 ]    mass: 15.999400  - symbol: O  # 98    coordinates: [  0.222236470000000,  0.101448830000000,  0.379983570000000 ]    mass: 15.999400  - symbol: O  # 99    coordinates: [  0.898551170000000,  0.777763530000000,  0.120016430000000 ]    mass: 15.999400  - symbol: O  # 100    coordinates: [  0.398551170000000,  0.722236470000000,  0.379983570000000 ]    mass: 15.999400  - symbol: O  # 101    coordinates: [  0.601448830000000,  0.277763530000000,  0.379983570000000 ]    mass: 15.999400  - symbol: O  # 102    coordinates: [  0.722236470000000,  0.398551170000000,  0.120016430000000 ]    mass: 15.999400  - symbol: O  # 103    coordinates: [  0.277763530000000,  0.601448830000000,  0.120016430000000 ]    mass: 15.999400  - symbol: O  # 104    coordinates: [  0.101448830000000,  0.222236470000000,  0.120016430000000 ]    mass: 15.999400  - symbol: O  # 105    coordinates: [  0.000000000000000,  0.500000000000000,  0.844759680000000 ]    mass: 15.999400  - symbol: O  # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.655240320000000 ]    mass: 15.999400  - symbol: O  # 107    coordinates: [  0.500000000000000,  0.000000000000000,  0.155240320000000 ]    mass: 15.999400  - symbol: O  # 108    coordinates: [  0.000000000000000,  0.500000000000000,  0.344759680000000 ]    mass: 15.999400  - symbol: O  # 109    coordinates: [  0.000000000000000,  0.500000000000000,  0.599995370000000 ]    mass: 15.999400  - symbol: O  # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.900004630000000 ]    mass: 15.999400  - symbol: O  # 111    coordinates: [  0.500000000000000,  0.000000000000000,  0.400004630000000 ]    mass: 15.999400  - symbol: O  # 112    coordinates: [  0.000000000000000,  0.500000000000000,  0.099995370000000 ]    mass: 15.999400  - symbol: Sr # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 114    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 115    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 116    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.112763558190976,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.112763558190976,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.089898074848279 ] # c*unit_cell:  lattice:  - [     8.868113210000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.868113210000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.123708730000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.711617800000000,  0.596564630000000,  0.469281320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.288382200000000,  0.403435370000000,  0.469281320000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.596564630000000,  0.711617800000000,  0.030718680000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.096564630000000,  0.788382200000000,  0.469281320000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.903435370000000,  0.211617800000000,  0.469281320000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.788382200000000,  0.096564630000000,  0.030718680000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.211617800000000,  0.903435370000000,  0.030718680000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.403435370000000,  0.288382200000000,  0.030718680000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.788382200000000,  0.903435370000000,  0.530718680000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.211617800000000,  0.096564630000000,  0.530718680000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.903435370000000,  0.788382200000000,  0.969281320000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.403435370000000,  0.711617800000000,  0.530718680000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.596564630000000,  0.288382200000000,  0.530718680000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.711617800000000,  0.403435370000000,  0.969281320000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.288382200000000,  0.596564630000000,  0.969281320000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.096564630000000,  0.211617800000000,  0.969281320000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.830474230000000,  0.559462700000000,  0.363965610000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.169525770000000,  0.440537300000000,  0.363965610000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.559462700000000,  0.830474230000000,  0.136034390000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.059462700000000,  0.669525770000000,  0.363965610000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.940537300000000,  0.330474230000000,  0.363965610000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.669525770000000,  0.059462700000000,  0.136034390000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.330474230000000,  0.940537300000000,  0.136034390000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.440537300000000,  0.169525770000000,  0.136034390000000 ]    mass: 1.007940    reduced_to: 24  - 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