# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3044b06-54bc-4d20-a9b7-53943338abcd/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(HO)2 / P2_1/c (14) / materials id 626994](https://mdr.nims.go.jp/datasets/dbde7f5b-60ca-4914-83bf-5ebe70b91fca)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.934330580000000,     0.000000000000000,    -0.180406920000000 ] # a  - [     0.000000000000000,     7.935467840000000,     0.000000000000000 ] # b  - [    -5.693815900000000,     0.000000000000000,     8.983106039999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.139427430000000,  0.126328260000000,  0.396485510000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.139427430000000,  0.373671740000000,  0.896485510000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.860572570000000,  0.873671740000000,  0.603514490000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.860572570000000,  0.626328260000000,  0.103514490000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.585215100000000,  0.028424280000000,  0.833068410000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.585215100000000,  0.471575720000000,  0.333068410000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.414784900000000,  0.971575720000000,  0.166931590000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.414784900000000,  0.528424280000000,  0.666931590000000 ]    mass: 137.327000  - symbol: H  # 9    coordinates: [  0.806036520000000,  0.900303540000000,  0.210313460000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.806036520000000,  0.599696460000000,  0.710313460000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.193963480000000,  0.099696460000000,  0.789686540000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.193963480000000,  0.400303540000000,  0.289686540000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.306995890000000,  0.838165750000000,  0.523262450000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.306995890000000,  0.661834250000000,  0.023262450000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.693004110000000,  0.161834250000000,  0.476737550000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.693004110000000,  0.338165750000000,  0.976737550000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.321732680000000,  0.723363340000000,  0.373157390000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.321732680000000,  0.776636660000000,  0.873157390000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.678267320000000,  0.276636660000000,  0.626842610000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.678267320000000,  0.223363340000000,  0.126842610000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.966735820000000,  0.733131330000000,  0.909664350000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.966735820000000,  0.766868670000000,  0.409664350000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.033264180000000,  0.266868670000000,  0.090335650000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.033264180000000,  0.233131330000000,  0.590335650000000 ]    mass: 1.007940  - symbol: O  # 25    coordinates: [  0.789528480000000,  0.980077310000000,  0.131453330000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.789528480000000,  0.519922690000000,  0.631453330000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.210471520000000,  0.019922690000000,  0.868546670000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.210471520000000,  0.480077310000000,  0.368546670000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.235002420000000,  0.846213900000000,  0.583702310000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.235002420000000,  0.653786100000000,  0.083702310000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.764997580000000,  0.153786100000000,  0.416297690000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.764997580000000,  0.346213900000000,  0.916297690000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.385615370000000,  0.838890330000000,  0.399032620000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.385615370000000,  0.661109670000000,  0.899032620000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.614384630000000,  0.161109670000000,  0.600967380000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.614384630000000,  0.338890330000000,  0.100967380000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.800154450000000,  0.748411550000000,  0.825890250000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.800154450000000,  0.751588450000000,  0.325890250000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.199845550000000,  0.251588450000000,  0.174109750000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.199845550000000,  0.248411550000000,  0.674109750000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.146627949075601,     0.000000000000000,     0.092938071098518 ] # a*  - [     0.000000000000000,     0.126016514736452,     0.000000000000000 ] # b*  - [     0.002944716066009,     0.000000000000000,     0.113186537777709 ] # c*unit_cell:  lattice:  - [     6.934330580000000,     0.000000000000000,    -0.180406920000000 ] # a  - [     0.000000000000000,     7.935467840000000,     0.000000000000000 ] # b  - [    -5.693815900000000,     0.000000000000000,     8.983106039999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.139427430000000,  0.126328260000000,  0.396485510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.139427430000000,  0.373671740000000,  0.896485510000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.860572570000000,  0.873671740000000,  0.603514490000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.860572570000000,  0.626328260000000,  0.103514490000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.585215100000000,  0.028424280000000,  0.833068410000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.585215100000000,  0.471575720000000,  0.333068410000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.414784900000000,  0.971575720000000,  0.166931590000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.414784900000000,  0.528424280000000,  0.666931590000000 ]    mass: 137.327000    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.806036520000000,  0.900303540000000,  0.210313460000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.806036520000000,  0.599696460000000,  0.710313460000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.193963480000000,  0.099696460000000,  0.789686540000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.193963480000000,  0.400303540000000,  0.289686540000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.306995890000000,  0.838165750000000,  0.523262450000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.306995890000000,  0.661834250000000,  0.023262450000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.693004110000000,  0.161834250000000,  0.476737550000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.693004110000000,  0.338165750000000,  0.976737550000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.321732680000000,  0.723363340000000,  0.373157390000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.321732680000000,  0.776636660000000,  0.873157390000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.678267320000000,  0.276636660000000,  0.626842610000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.678267320000000,  0.223363340000000,  0.126842610000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.966735820000000,  0.733131330000000,  0.909664350000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.966735820000000,  0.766868670000000,  0.409664350000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.033264180000000,  0.266868670000000,  0.090335650000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.033264180000000,  0.233131330000000,  0.590335650000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.789528480000000,  0.980077310000000,  0.131453330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.789528480000000,  0.519922690000000,  0.631453330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.210471520000000,  0.019922690000000,  0.868546670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.210471520000000,  0.480077310000000,  0.368546670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.235002420000000,  0.846213900000000,  0.583702310000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.235002420000000,  0.653786100000000,  0.083702310000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.764997580000000,  0.153786100000000,  0.416297690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.764997580000000,  0.346213900000000,  0.916297690000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.385615370000000,  0.838890330000000,  0.399032620000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.385615370000000,  0.661109670000000,  0.899032620000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.614384630000000,  0.161109670000000,  0.600967380000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.614384630000000,  0.338890330000000,  0.100967380000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.800154450000000,  0.748411550000000,  0.825890250000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.800154450000000,  0.751588450000000,  0.325890250000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.199845550000000,  0.251588450000000,  0.174109750000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.199845550000000,  0.248411550000000,  0.674109750000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    13.868661160000000,     0.000000000000000,    -0.360813840000000 ] # a  - [     0.000000000000000,     7.935467840000000,     0.000000000000000 ] # b  - [    -5.693815900000000,     0.000000000000000,     8.983106039999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.069713715000000,  0.126328260000000,  0.396485510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.569713715000000,  0.126328260000000,  0.396485510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.069713715000000,  0.373671740000000,  0.896485510000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.569713715000000,  0.373671740000000,  0.896485510000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.430286285000000,  0.873671740000000,  0.603514490000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.930286285000000,  0.873671740000000,  0.603514490000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.430286285000000,  0.626328260000000,  0.103514490000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.930286285000000,  0.626328260000000,  0.103514490000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.292607550000000,  0.028424280000000,  0.833068410000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.792607550000000,  0.028424280000000,  0.833068410000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.292607550000000,  0.471575720000000,  0.333068410000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.792607550000000,  0.471575720000000,  0.333068410000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.207392450000000,  0.971575720000000,  0.166931590000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.707392450000000,  0.971575720000000,  0.166931590000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.207392450000000,  0.528424280000000,  0.666931590000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.707392450000000,  0.528424280000000,  0.666931590000000 ]    mass: 137.327000    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.403018260000000,  0.900303540000000,  0.210313460000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.903018260000000,  0.900303540000000,  0.210313460000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.403018260000000,  0.599696460000000,  0.710313460000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.903018260000000,  0.599696460000000,  0.710313460000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.096981740000000,  0.099696460000000,  0.789686540000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.596981740000000,  0.099696460000000,  0.789686540000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.096981740000000,  0.400303540000000,  0.289686540000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.596981740000000,  0.400303540000000,  0.289686540000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.153497945000000,  0.838165750000000,  0.523262450000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.653497945000000,  0.838165750000000,  0.523262450000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.153497945000000,  0.661834250000000,  0.023262450000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.653497945000000,  0.661834250000000,  0.023262450000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.346502055000000,  0.161834250000000,  0.476737550000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.846502055000000,  0.161834250000000,  0.476737550000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.346502055000000,  0.338165750000000,  0.976737550000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.846502055000000,  0.338165750000000,  0.976737550000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.160866340000000,  0.723363340000000,  0.373157390000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.660866340000000,  0.723363340000000,  0.373157390000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.160866340000000,  0.776636660000000,  0.873157390000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.660866340000000,  0.776636660000000,  0.873157390000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.339133660000000,  0.276636660000000,  0.626842610000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.839133660000000,  0.276636660000000,  0.626842610000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.339133660000000,  0.223363340000000,  0.126842610000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.839133660000000,  0.223363340000000,  0.126842610000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.483367910000000,  0.733131330000000,  0.909664350000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.983367910000000,  0.733131330000000,  0.909664350000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.483367910000000,  0.766868670000000,  0.409664350000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.983367910000000,  0.766868670000000,  0.409664350000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 45    coordinates: [  0.016632090000000,  0.266868670000000,  0.090335650000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.516632090000000,  0.266868670000000,  0.090335650000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 47    coordinates: [  0.016632090000000,  0.233131330000000,  0.590335650000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.516632090000000,  0.233131330000000,  0.590335650000000 ]    mass: 1.007940    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.394764240000000,  0.980077310000000,  0.131453330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.894764240000000,  0.980077310000000,  0.131453330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.394764240000000,  0.519922690000000,  0.631453330000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.894764240000000,  0.519922690000000,  0.631453330000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.105235760000000,  0.019922690000000,  0.868546670000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.605235760000000,  0.019922690000000,  0.868546670000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.105235760000000,  0.480077310000000,  0.368546670000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.605235760000000,  0.480077310000000,  0.368546670000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.117501210000000,  0.846213900000000,  0.583702310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.617501210000000,  0.846213900000000,  0.583702310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.117501210000000,  0.653786100000000,  0.083702310000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.617501210000000,  0.653786100000000,  0.083702310000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.382498790000000,  0.153786100000000,  0.416297690000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.882498790000000,  0.153786100000000,  0.416297690000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.382498790000000,  0.346213900000000,  0.916297690000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.882498790000000,  0.346213900000000,  0.916297690000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.192807685000000,  0.838890330000000,  0.399032620000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.692807685000000,  0.838890330000000,  0.399032620000000 ]    mass: 15.999400    reduced_to: 65  - 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