# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e72606c0-1d05-4cc9-850e-1167642b40d1/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 BaH4(BrO)2 / C2/c (15) / materials id 696806](https://mdr.nims.go.jp/datasets/8acd99b2-1615-427a-96ae-2d2ecbf284a5)

## 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,   2 ]primitive_cell:  lattice:  - [     5.217909835000000,    -3.491874780000000,     0.025935510000000 ] # a  - [     5.217909835000000,     3.491874780000000,     0.025935510000000 ] # b  - [    -3.318749030000000,     0.000000000000000,     7.585033180000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.102301770000000,  0.897698230000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.897698230000000,  0.102301770000000,  0.750000000000000 ]    mass: 137.327000  - symbol: H  # 3    coordinates: [  0.765385850000000,  0.408285730000000,  0.446225850000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.591714270000000,  0.234614150000000,  0.053774150000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.234614150000000,  0.591714270000000,  0.553774150000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.408285730000000,  0.765385850000000,  0.946225850000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.603017840000000,  0.243268660000000,  0.364812910000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.756731340000000,  0.396982160000000,  0.135187090000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.396982160000000,  0.756731340000000,  0.635187090000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.243268660000000,  0.603017840000000,  0.864812910000000 ]    mass: 1.007940  - symbol: Br # 11    coordinates: [  0.697731630000000,  0.737583410000000,  0.354013470000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.262416590000000,  0.302268370000000,  0.145986530000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.302268370000000,  0.262416590000000,  0.645986530000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.737583410000000,  0.697731630000000,  0.854013470000000 ]    mass: 79.904000  - symbol: O  # 15    coordinates: [  0.762545120000000,  0.248136380000000,  0.440241180000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.751863620000000,  0.237454880000000,  0.059758820000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.237454880000000,  0.751863620000000,  0.559758820000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.248136380000000,  0.762545120000000,  0.940241180000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.095615866492844,    -0.143189556184486,     0.041835685704375 ] # a*  - [     0.095615866492844,     0.143189556184486,     0.041835685704375 ] # b*  - [    -0.000653878817069,     0.000000000000000,     0.131552481924689 ] # c*unit_cell:  lattice:  - [    10.435819670000001,     0.000000000000000,     0.051871020000000 ] # a  - [     0.000000000000000,     6.983749560000000,     0.000000000000000 ] # b  - [    -3.318749030000000,     0.000000000000000,     7.585033180000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.897698230000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.102301770000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.397698230000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.602301770000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.086835790000000,  0.321449940000000,  0.446225850000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.913164210000000,  0.321449940000000,  0.053774150000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.913164210000000,  0.678550060000000,  0.553774150000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.086835790000000,  0.678550060000000,  0.946225850000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.923143250000000,  0.320125410000000,  0.364812910000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.076856750000000,  0.320125410000000,  0.135187090000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.076856750000000,  0.679874590000000,  0.635187090000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.923143250000000,  0.679874590000000,  0.864812910000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.586835790000000,  0.821449940000000,  0.446225850000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.413164210000000,  0.821449940000000,  0.053774150000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.413164210000000,  0.178550060000000,  0.553774150000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.586835790000000,  0.178550060000000,  0.946225850000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 17    coordinates: [  0.423143250000000,  0.820125410000000,  0.364812910000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.576856750000000,  0.820125410000000,  0.135187090000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.576856750000000,  0.179874590000000,  0.635187090000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.423143250000000,  0.179874590000000,  0.864812910000000 ]    mass: 1.007940    reduced_to: 12  - symbol: Br # 21    coordinates: [  0.217657520000000,  0.519925890000000,  0.354013470000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.782342480000000,  0.519925890000000,  0.145986530000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.782342480000000,  0.480074110000000,  0.645986530000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.217657520000000,  0.480074110000000,  0.854013470000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.717657520000000,  0.019925890000000,  0.354013470000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 26    coordinates: [  0.282342480000000,  0.019925890000000,  0.145986530000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 27    coordinates: [  0.282342480000000,  0.980074110000000,  0.645986530000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 28    coordinates: [  0.717657520000000,  0.980074110000000,  0.854013470000000 ]    mass: 79.904000    reduced_to: 24  - symbol: O  # 29    coordinates: [  0.005340750000000,  0.242795630000000,  0.440241180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.994659250000000,  0.242795630000000,  0.059758820000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.994659250000000,  0.757204370000000,  0.559758820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.005340750000000,  0.757204370000000,  0.940241180000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.505340750000000,  0.742795630000000,  0.440241180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 34    coordinates: [  0.494659250000000,  0.742795630000000,  0.059758820000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 35    coordinates: [  0.494659250000000,  0.257204370000000,  0.559758820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 36    coordinates: [  0.505340750000000,  0.257204370000000,  0.940241180000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    10.435819670000001,     0.000000000000000,     0.051871020000000 ] # a  - [     0.000000000000000,    13.967499119999999,     0.000000000000000 ] # b  - [    -6.637498060000000,     0.000000000000000,    15.170066360000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.448849115000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.948849115000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.448849115000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.948849115000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.051150885000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.551150885000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.051150885000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 8    coordinates: [  0.000000000000000,  0.551150885000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 9    coordinates: [  0.500000000000000,  0.198849115000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.500000000000000,  0.698849115000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.500000000000000,  0.198849115000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.698849115000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 13    coordinates: [  0.500000000000000,  0.301150885000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.500000000000000,  0.801150885000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.500000000000000,  0.301150885000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 16    coordinates: [  0.500000000000000,  0.801150885000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: H  # 17    coordinates: [  0.086835790000000,  0.160724970000000,  0.223112925000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.086835790000000,  0.660724970000000,  0.223112925000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.086835790000000,  0.160724970000000,  0.723112925000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 20    coordinates: [  0.086835790000000,  0.660724970000000,  0.723112925000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 21    coordinates: [  0.913164210000000,  0.160724970000000,  0.026887075000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.913164210000000,  0.660724970000000,  0.026887075000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.913164210000000,  0.160724970000000,  0.526887075000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 24    coordinates: [  0.913164210000000,  0.660724970000000,  0.526887075000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 25    coordinates: [  0.913164210000000,  0.339275030000000,  0.276887075000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.913164210000000,  0.839275030000000,  0.276887075000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.913164210000000,  0.339275030000000,  0.776887075000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 28    coordinates: [  0.913164210000000,  0.839275030000000,  0.776887075000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 29    coordinates: [  0.086835790000000,  0.339275030000000,  0.473112925000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.086835790000000,  0.839275030000000,  0.473112925000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.086835790000000,  0.339275030000000,  0.973112925000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 32    coordinates: [  0.086835790000000,  0.839275030000000,  0.973112925000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 33    coordinates: [  0.923143250000000,  0.160062705000000,  0.182406455000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.923143250000000,  0.660062705000000,  0.182406455000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.923143250000000,  0.160062705000000,  0.682406455000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 36    coordinates: [  0.923143250000000,  0.660062705000000,  0.682406455000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 37    coordinates: [  0.076856750000000,  0.160062705000000,  0.067593545000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.076856750000000,  0.660062705000000,  0.067593545000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.076856750000000,  0.160062705000000,  0.567593545000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.076856750000000,  0.660062705000000,  0.567593545000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.076856750000000,  0.339937295000000,  0.317593545000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.076856750000000,  0.839937295000000,  0.317593545000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.076856750000000,  0.339937295000000,  0.817593545000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 44    coordinates: [  0.076856750000000,  0.839937295000000,  0.817593545000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 45    coordinates: [  0.923143250000000,  0.339937295000000,  0.432406455000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.923143250000000,  0.839937295000000,  0.432406455000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 47    coordinates: [  0.923143250000000,  0.339937295000000,  0.932406455000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 48    coordinates: [  0.923143250000000,  0.839937295000000,  0.932406455000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 49    coordinates: [  0.586835790000000,  0.410724970000000,  0.223112925000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 50    coordinates: [  0.586835790000000,  0.910724970000000,  0.223112925000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 51    coordinates: [  0.586835790000000,  0.410724970000000,  0.723112925000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 52    coordinates: [  0.586835790000000,  0.910724970000000,  0.723112925000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 53    coordinates: [  0.413164210000000,  0.410724970000000,  0.026887075000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 54    coordinates: [  0.413164210000000,  0.910724970000000,  0.026887075000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 55    coordinates: [  0.413164210000000,  0.410724970000000,  0.526887075000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 56    coordinates: [  0.413164210000000,  0.910724970000000,  0.526887075000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 57    coordinates: [  0.413164210000000,  0.089275030000000,  0.276887075000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 58    coordinates: [  0.413164210000000,  0.589275030000000,  0.276887075000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 59    coordinates: [  0.413164210000000,  0.089275030000000,  0.776887075000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 60    coordinates: [  0.413164210000000,  0.589275030000000,  0.776887075000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 61    coordinates: [  0.586835790000000,  0.089275030000000,  0.473112925000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 62    coordinates: [  0.586835790000000,  0.589275030000000,  0.473112925000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 63    coordinates: [  0.586835790000000,  0.089275030000000,  0.973112925000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 64    coordinates: [  0.586835790000000,  0.589275030000000,  0.973112925000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 65    coordinates: [  0.423143250000000,  0.410062705000000,  0.182406455000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 66    coordinates: [  0.423143250000000,  0.910062705000000,  0.182406455000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 67    coordinates: [  0.423143250000000,  0.410062705000000,  0.682406455000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 68    coordinates: [  0.423143250000000,  0.910062705000000,  0.682406455000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 69    coordinates: [  0.576856750000000,  0.410062705000000,  0.067593545000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 70    coordinates: [  0.576856750000000,  0.910062705000000,  0.067593545000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 71    coordinates: [  0.576856750000000,  0.410062705000000,  0.567593545000000 ]    mass: 1.007940    reduced_to: 37  - 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