# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64fa4791-cbef-4896-86aa-370b80e9a7e4/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 LiBiP2O7 / P2_1/c (14) / materials id 26129](https://mdr.nims.go.jp/datasets/a4abf88b-0f65-459f-a2c2-c965cc5db244)

## 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:  - [     5.188629010000000,     0.000000000000000,    -0.006621710000000 ] # a  - [     0.000000000000000,     8.190472959999999,     0.000000000000000 ] # b  - [    -5.180683620000000,     0.000000000000000,    12.223206050000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.754838570000000,  0.364418440000000,  0.599247480000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.245161430000000,  0.635581560000000,  0.400752520000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.754838570000000,  0.135581560000000,  0.099247480000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.245161430000000,  0.864418440000000,  0.900752520000000 ]    mass: 6.941000  - symbol: O  # 5    coordinates: [  0.304827400000000,  0.443488440000000,  0.793820030000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.854804890000000,  0.173290220000000,  0.959954760000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.203710250000000,  0.604641650000000,  0.230586900000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.695172600000000,  0.943488440000000,  0.706179970000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.304827400000000,  0.056511560000000,  0.293820030000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.796289750000000,  0.395358350000000,  0.769413100000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.145195110000000,  0.826709780000000,  0.040045240000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.746122840000000,  0.618223090000000,  0.600790890000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.028271700000000,  0.660072670000000,  0.842492350000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.627333890000000,  0.687798920000000,  0.402533190000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.184946820000000,  0.404360110000000,  0.958596210000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.815053180000000,  0.904360110000000,  0.541403790000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.372666110000000,  0.187798920000000,  0.097466810000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.971728300000000,  0.160072670000000,  0.657507650000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.253877160000000,  0.118223090000000,  0.899209110000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.971728300000000,  0.339927330000000,  0.157507650000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.203710250000000,  0.895358350000000,  0.730586900000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.695172600000000,  0.556511560000000,  0.206179970000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.854804890000000,  0.326709780000000,  0.459954760000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.796289750000000,  0.104641650000000,  0.269413100000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.145195110000000,  0.673290220000000,  0.540045240000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.746122840000000,  0.881776910000000,  0.100790890000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.028271700000000,  0.839927330000000,  0.342492350000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.627333890000000,  0.812201080000000,  0.902533190000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.184946820000000,  0.095639890000000,  0.458596210000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.815053180000000,  0.595639890000000,  0.041403790000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.372666110000000,  0.312201080000000,  0.597466810000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.253877160000000,  0.381776910000000,  0.399209110000000 ]    mass: 15.999400  - symbol: P  # 33    coordinates: [  0.839659500000000,  0.709613880000000,  0.519475010000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.160340500000000,  0.290386120000000,  0.480524990000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.074629220000000,  0.021751520000000,  0.337806720000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.925370780000000,  0.521751520000000,  0.162193280000000 ]    mass: 30.973762  - symbol: P  # 37    coordinates: [  0.160340500000000,  0.209613880000000,  0.980524990000000 ]    mass: 30.973762  - symbol: P  # 38    coordinates: [  0.074629220000000,  0.478248480000000,  0.837806720000000 ]    mass: 30.973762  - symbol: P  # 39    coordinates: [  0.839659500000000,  0.790386120000000,  0.019475010000000 ]    mass: 30.973762  - symbol: P  # 40    coordinates: [  0.925370780000000,  0.978248480000000,  0.662193280000000 ]    mass: 30.973762  - symbol: Bi # 41    coordinates: [  0.528363330000000,  0.692255870000000,  0.723639080000000 ]    mass: 208.980400  - symbol: Bi # 42    coordinates: [  0.471636670000000,  0.192255870000000,  0.776360920000000 ]    mass: 208.980400  - symbol: Bi # 43    coordinates: [  0.528363330000000,  0.807744130000000,  0.223639080000000 ]    mass: 208.980400  - symbol: Bi # 44    coordinates: [  0.471636670000000,  0.307744130000000,  0.276360920000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.192833442882980,     0.000000000000000,     0.081730525923030 ] # a*  - [     0.000000000000000,     0.122093071411593,     0.000000000000000 ] # b*  - [     0.000104464175099,     0.000000000000000,     0.081855872489428 ] # c*unit_cell:  lattice:  - [     5.188629010000000,     0.000000000000000,    -0.006621710000000 ] # a  - [     0.000000000000000,     8.190472959999999,     0.000000000000000 ] # b  - [    -5.180683620000000,     0.000000000000000,    12.223206050000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.754838570000000,  0.364418440000000,  0.599247480000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.245161430000000,  0.635581560000000,  0.400752520000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.754838570000000,  0.135581560000000,  0.099247480000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.245161430000000,  0.864418440000000,  0.900752520000000 ]    mass: 6.941000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.304827400000000,  0.443488440000000,  0.793820030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.854804890000000,  0.173290220000000,  0.959954760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.203710250000000,  0.604641650000000,  0.230586900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.695172600000000,  0.943488440000000,  0.706179970000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.304827400000000,  0.056511560000000,  0.293820030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.796289750000000,  0.395358350000000,  0.769413100000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.145195110000000,  0.826709780000000,  0.040045240000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.746122840000000,  0.618223090000000,  0.600790890000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.028271700000000,  0.660072670000000,  0.842492350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.627333890000000,  0.687798920000000,  0.402533190000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.184946820000000,  0.404360110000000,  0.958596210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.815053180000000,  0.904360110000000,  0.541403790000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.372666110000000,  0.187798920000000,  0.097466810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.971728300000000,  0.160072670000000,  0.657507650000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.253877160000000,  0.118223090000000,  0.899209110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.971728300000000,  0.339927330000000,  0.157507650000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.203710250000000,  0.895358350000000,  0.730586900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.695172600000000,  0.556511560000000,  0.206179970000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.854804890000000,  0.326709780000000,  0.459954760000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.796289750000000,  0.104641650000000,  0.269413100000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.145195110000000,  0.673290220000000,  0.540045240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.746122840000000,  0.881776910000000,  0.100790890000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.028271700000000,  0.839927330000000,  0.342492350000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.627333890000000,  0.812201080000000,  0.902533190000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.184946820000000,  0.095639890000000,  0.458596210000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.815053180000000,  0.595639890000000,  0.041403790000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.372666110000000,  0.312201080000000,  0.597466810000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.253877160000000,  0.381776910000000,  0.399209110000000 ]    mass: 15.999400    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.839659500000000,  0.709613880000000,  0.519475010000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.160340500000000,  0.290386120000000,  0.480524990000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.074629220000000,  0.021751520000000,  0.337806720000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.925370780000000,  0.521751520000000,  0.162193280000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.160340500000000,  0.209613880000000,  0.980524990000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.074629220000000,  0.478248480000000,  0.837806720000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.839659500000000,  0.790386120000000,  0.019475010000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.925370780000000,  0.978248480000000,  0.662193280000000 ]    mass: 30.973762    reduced_to: 40  - symbol: Bi # 41    coordinates: [  0.528363330000000,  0.692255870000000,  0.723639080000000 ]    mass: 208.980400    reduced_to: 41  - symbol: Bi # 42    coordinates: [  0.471636670000000,  0.192255870000000,  0.776360920000000 ]    mass: 208.980400    reduced_to: 42  - symbol: Bi # 43    coordinates: [  0.528363330000000,  0.807744130000000,  0.223639080000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 44    coordinates: [  0.471636670000000,  0.307744130000000,  0.276360920000000 ]    mass: 208.980400    reduced_to: 44supercell:  lattice:  - [    10.377258019999999,     0.000000000000000,    -0.013243420000000 ] # a  - [     0.000000000000000,     8.190472959999999,     0.000000000000000 ] # b  - [    -5.180683620000000,     0.000000000000000,    12.223206050000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.377419285000000,  0.364418440000000,  0.599247480000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.877419285000000,  0.364418440000000,  0.599247480000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.122580715000000,  0.635581560000000,  0.400752520000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.622580715000000,  0.635581560000000,  0.400752520000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.377419285000000,  0.135581560000000,  0.099247480000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.877419285000000,  0.135581560000000,  0.099247480000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.122580715000000,  0.864418440000000,  0.900752520000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.622580715000000,  0.864418440000000,  0.900752520000000 ]    mass: 6.941000    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.152413700000000,  0.443488440000000,  0.793820030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.652413700000000,  0.443488440000000,  0.793820030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.427402445000000,  0.173290220000000,  0.959954760000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.927402445000000,  0.173290220000000,  0.959954760000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.101855125000000,  0.604641650000000,  0.230586900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.601855125000000,  0.604641650000000,  0.230586900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.347586300000000,  0.943488440000000,  0.706179970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.847586300000000,  0.943488440000000,  0.706179970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.152413700000000,  0.056511560000000,  0.293820030000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.652413700000000,  0.056511560000000,  0.293820030000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.398144875000000,  0.395358350000000,  0.769413100000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.898144875000000,  0.395358350000000,  0.769413100000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.072597555000000,  0.826709780000000,  0.040045240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.572597555000000,  0.826709780000000,  0.040045240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.373061420000000,  0.618223090000000,  0.600790890000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.873061420000000,  0.618223090000000,  0.600790890000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.014135850000000,  0.660072670000000,  0.842492350000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.514135850000000,  0.660072670000000,  0.842492350000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.313666945000000,  0.687798920000000,  0.402533190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.813666945000000,  0.687798920000000,  0.402533190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.092473410000000,  0.404360110000000,  0.958596210000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.592473410000000,  0.404360110000000,  0.958596210000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.407526590000000,  0.904360110000000,  0.541403790000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.907526590000000,  0.904360110000000,  0.541403790000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.186333055000000,  0.187798920000000,  0.097466810000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.686333055000000,  0.187798920000000,  0.097466810000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.485864150000000,  0.160072670000000,  0.657507650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.985864150000000,  0.160072670000000,  0.657507650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.126938580000000,  0.118223090000000,  0.899209110000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.626938580000000,  0.118223090000000,  0.899209110000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.485864150000000,  0.339927330000000,  0.157507650000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.985864150000000,  0.339927330000000,  0.157507650000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.101855125000000,  0.895358350000000,  0.730586900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.601855125000000,  0.895358350000000,  0.730586900000000 ]    mass: 15.999400    reduced_to: 41  - 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