# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19c36a10-68af-47e5-82f1-b3ceb083d2de/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 Ba(H2O3)2 / C2/c (15) / materials id 625809](https://mdr.nims.go.jp/datasets/71f2cf10-a62c-4fc9-abbc-c24d02f3d154)

## 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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.126826320000000,    -4.319285375000000,    -0.042795625000000 ] # a  - [     4.126826320000000,     4.319285375000000,    -0.042795625000000 ] # b  - [    -0.562668290000000,     0.000000000000000,     6.352839340000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.193251860000000,  0.806748140000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.806748140000000,  0.193251860000000,  0.750000000000000 ]    mass: 137.327000  - symbol: H  # 3    coordinates: [  0.333894300000000,  0.974770700000000,  0.768841390000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.025229300000000,  0.666105700000000,  0.731158610000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.666105700000000,  0.025229300000000,  0.231158610000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.974770700000000,  0.333894300000000,  0.268841390000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.259026170000000,  0.344951950000000,  0.565331620000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.655048050000000,  0.740973830000000,  0.934668380000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.740973830000000,  0.655048050000000,  0.434668380000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.344951950000000,  0.259026170000000,  0.065331620000000 ]    mass: 1.007940  - symbol: O  # 11    coordinates: [  0.222667040000000,  0.037137620000000,  0.644345040000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.962862380000000,  0.777332960000000,  0.855654960000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.777332960000000,  0.962862380000000,  0.355654960000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.037137620000000,  0.222667040000000,  0.144345040000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.366265690000000,  0.209620630000000,  0.560745810000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.790379370000000,  0.633734310000000,  0.939254190000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.633734310000000,  0.790379370000000,  0.439254190000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.209620630000000,  0.366265690000000,  0.060745810000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.525241800000000,  0.098678880000000,  0.075352180000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.901321120000000,  0.474758200000000,  0.424647820000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.474758200000000,  0.901321120000000,  0.924647820000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.098678880000000,  0.525241800000000,  0.575352180000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.121269862435186,    -0.115759890025789,     0.010740820359695 ] # a*  - [     0.121269862435186,     0.115759890025789,     0.010740820359695 ] # b*  - [     0.001633858273072,     0.000000000000000,     0.157554640794774 ] # c*unit_cell:  lattice:  - [     8.253652640000000,     0.000000000000000,    -0.085591250000000 ] # a  - [     0.000000000000000,     8.638570750000000,     0.000000000000000 ] # b  - [    -0.562668290000000,     0.000000000000000,     6.352839340000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.306748140000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.693251860000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.806748140000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.193251860000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.654332500000000,  0.320438200000000,  0.768841390000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.345667500000000,  0.320438200000000,  0.731158610000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.345667500000000,  0.679561800000000,  0.231158610000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.654332500000000,  0.679561800000000,  0.268841390000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.301989060000000,  0.042962890000000,  0.565331620000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.698010940000000,  0.042962890000000,  0.934668380000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.698010940000000,  0.957037110000000,  0.434668380000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.301989060000000,  0.957037110000000,  0.065331620000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.154332500000000,  0.820438200000000,  0.768841390000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.845667500000000,  0.820438200000000,  0.731158610000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.845667500000000,  0.179561800000000,  0.231158610000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.154332500000000,  0.179561800000000,  0.268841390000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 17    coordinates: [  0.801989060000000,  0.542962890000000,  0.565331620000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.198010940000000,  0.542962890000000,  0.934668380000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.198010940000000,  0.457037110000000,  0.434668380000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.801989060000000,  0.457037110000000,  0.065331620000000 ]    mass: 1.007940    reduced_to: 12  - symbol: O  # 21    coordinates: [  0.129902330000000,  0.907235290000000,  0.644345040000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.870097670000000,  0.907235290000000,  0.855654960000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.870097670000000,  0.092764710000000,  0.355654960000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.129902330000000,  0.092764710000000,  0.144345040000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.287943160000000,  0.921677470000000,  0.560745810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.712056840000000,  0.921677470000000,  0.939254190000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.712056840000000,  0.078322530000000,  0.439254190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.287943160000000,  0.078322530000000,  0.060745810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.311960340000000,  0.786718540000000,  0.075352180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.688039660000000,  0.786718540000000,  0.424647820000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.688039660000000,  0.213281460000000,  0.924647820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.311960340000000,  0.213281460000000,  0.575352180000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.629902330000000,  0.407235290000000,  0.644345040000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.370097670000000,  0.407235290000000,  0.855654960000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.370097670000000,  0.592764710000000,  0.355654960000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.629902330000000,  0.592764710000000,  0.144345040000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.787943160000000,  0.421677470000000,  0.560745810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.212056840000000,  0.421677470000000,  0.939254190000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.212056840000000,  0.578322530000000,  0.439254190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.787943160000000,  0.578322530000000,  0.060745810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.811960340000000,  0.286718540000000,  0.075352180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.188039660000000,  0.286718540000000,  0.424647820000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.188039660000000,  0.713281460000000,  0.924647820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.811960340000000,  0.713281460000000,  0.575352180000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     8.253652640000000,     0.000000000000000,    -0.085591250000000 ] # a  - [     0.000000000000000,     8.638570750000000,     0.000000000000000 ] # b  - [    -1.125336580000000,     0.000000000000000,    12.705678680000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.306748140000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.306748140000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.693251860000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.693251860000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.806748140000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.806748140000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.193251860000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.000000000000000,  0.193251860000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: H  # 9    coordinates: [  0.654332500000000,  0.320438200000000,  0.384420695000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.654332500000000,  0.320438200000000,  0.884420695000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.345667500000000,  0.320438200000000,  0.365579305000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.345667500000000,  0.320438200000000,  0.865579305000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.345667500000000,  0.679561800000000,  0.115579305000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.345667500000000,  0.679561800000000,  0.615579305000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.654332500000000,  0.679561800000000,  0.134420695000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.654332500000000,  0.679561800000000,  0.634420695000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.301989060000000,  0.042962890000000,  0.282665810000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.301989060000000,  0.042962890000000,  0.782665810000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.698010940000000,  0.042962890000000,  0.467334190000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.698010940000000,  0.042962890000000,  0.967334190000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.698010940000000,  0.957037110000000,  0.217334190000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.698010940000000,  0.957037110000000,  0.717334190000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.301989060000000,  0.957037110000000,  0.032665810000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.301989060000000,  0.957037110000000,  0.532665810000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.154332500000000,  0.820438200000000,  0.384420695000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.154332500000000,  0.820438200000000,  0.884420695000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 27    coordinates: [  0.845667500000000,  0.820438200000000,  0.365579305000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.845667500000000,  0.820438200000000,  0.865579305000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 29    coordinates: [  0.845667500000000,  0.179561800000000,  0.115579305000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 30    coordinates: [  0.845667500000000,  0.179561800000000,  0.615579305000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 31    coordinates: [  0.154332500000000,  0.179561800000000,  0.134420695000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 32    coordinates: [  0.154332500000000,  0.179561800000000,  0.634420695000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 33    coordinates: [  0.801989060000000,  0.542962890000000,  0.282665810000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 34    coordinates: [  0.801989060000000,  0.542962890000000,  0.782665810000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 35    coordinates: [  0.198010940000000,  0.542962890000000,  0.467334190000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 36    coordinates: [  0.198010940000000,  0.542962890000000,  0.967334190000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 37    coordinates: [  0.198010940000000,  0.457037110000000,  0.217334190000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 38    coordinates: [  0.198010940000000,  0.457037110000000,  0.717334190000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 39    coordinates: [  0.801989060000000,  0.457037110000000,  0.032665810000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 40    coordinates: [  0.801989060000000,  0.457037110000000,  0.532665810000000 ]    mass: 1.007940    reduced_to: 23  - symbol: O  # 41    coordinates: [  0.129902330000000,  0.907235290000000,  0.322172520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.129902330000000,  0.907235290000000,  0.822172520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.870097670000000,  0.907235290000000,  0.427827480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.870097670000000,  0.907235290000000,  0.927827480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.870097670000000,  0.092764710000000,  0.177827480000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.870097670000000,  0.092764710000000,  0.677827480000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.129902330000000,  0.092764710000000,  0.072172520000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.129902330000000,  0.092764710000000,  0.572172520000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.287943160000000,  0.921677470000000,  0.280372905000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.287943160000000,  0.921677470000000,  0.780372905000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.712056840000000,  0.921677470000000,  0.469627095000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.712056840000000,  0.921677470000000,  0.969627095000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.712056840000000,  0.078322530000000,  0.219627095000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.712056840000000,  0.078322530000000,  0.719627095000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.287943160000000,  0.078322530000000,  0.030372905000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.287943160000000,  0.078322530000000,  0.530372905000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.311960340000000,  0.786718540000000,  0.037676090000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.311960340000000,  0.786718540000000,  0.537676090000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.688039660000000,  0.786718540000000,  0.212323910000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.688039660000000,  0.786718540000000,  0.712323910000000 ]    mass: 15.999400    reduced_to: 59  - 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