# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53ed98fd-c770-449b-9b3b-bc69edfad2c2/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 P2Pb3O8 / R-3m (166) / materials id 22750](https://mdr.nims.go.jp/datasets/5a8df7de-fbf8-4175-ac6a-aeb907fac25a)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.728931906666669,     1.575549569999998,     6.722281873333326 ] # a  - [    -2.728931903333331,     1.575549569999998,     6.722281873333326 ] # b  - [    -0.000000003333331,    -3.151099140000001,     6.722281873333326 ] # c  points:  - symbol: O  # 1    coordinates: [  0.259477120000000,  0.724618830000002,  0.724618850000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.724618850000000,  0.724618830000002,  0.259477120000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.724618850000000,  0.259477100000002,  0.724618850000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.275381150000000,  0.740522900000001,  0.275381150000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.740522880000000,  0.275381170000001,  0.275381150000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.327644810000000,  0.327644800000002,  0.327644810000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.672355190000000,  0.672355200000001,  0.672355190000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.275381150000000,  0.275381170000001,  0.740522880000000 ]    mass: 15.999400  - symbol: P  # 9    coordinates: [  0.595816830000000,  0.595816830000002,  0.595816830000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.404183170000000,  0.404183170000001,  0.404183170000000 ]    mass: 30.973762  - symbol: Pb # 11    coordinates: [  0.789018800000000,  0.789018810000001,  0.789018800000000 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.210981200000000,  0.210981190000002,  0.210981200000000 ]    mass: 207.200000  - symbol: Pb # 13    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.183221867531356,     0.105783194343607,     0.049586336844284 ] # a*  - [    -0.183221867531356,     0.105783194731243,     0.049586336844284 ] # b*  - [    -0.000000000000000,    -0.211566389074850,     0.049586336844284 ] # c*unit_cell:  lattice:  - [     5.457863810000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.728931900000000,     4.726648710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.166845620000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.689905520000000,  0.844952750000000,  0.569571600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.155047250000000,  0.310094480000000,  0.569571600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.155047250000000,  0.844952750000000,  0.569571600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.844952750000000,  0.155047250000000,  0.430428400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.310094480000000,  0.155047250000000,  0.430428400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.660978140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.339021860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.844952750000000,  0.689905520000000,  0.430428400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.356572180000000,  0.178286090000000,  0.902904930000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.821713910000000,  0.643427820000000,  0.902904930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.821713910000000,  0.178286090000000,  0.902904930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.511619420000000,  0.488380580000000,  0.763761730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.976761150000000,  0.488380580000000,  0.763761730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.994311480000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.672355190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.511619420000000,  0.023238850000000,  0.763761730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.023238850000000,  0.511619420000000,  0.236238270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.488380580000000,  0.976761150000000,  0.236238270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.488380580000000,  0.511619420000000,  0.236238270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.178286090000000,  0.821713910000000,  0.097095070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.643427820000000,  0.821713910000000,  0.097095070000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.327644810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.005688520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.178286090000000,  0.356572180000000,  0.097095070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.595816830000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.404183170000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.929150160000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.737516500000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.262483500000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.070849840000000 ]    mass: 30.973762    reduced_to: 26  - symbol: Pb # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.455685470000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.544314530000000 ]    mass: 207.200000    reduced_to: 32  - symbol: Pb # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.789018810000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.877647860000000 ]    mass: 207.200000    reduced_to: 32  - symbol: Pb # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.122352140000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.210981190000000 ]    mass: 207.200000    reduced_to: 32  - symbol: Pb # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 33supercell:  lattice:  - [     5.457863810000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.728931900000000,     4.726648710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.166845620000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.689905520000000,  0.844952750000000,  0.569571600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.155047250000000,  0.310094480000000,  0.569571600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.155047250000000,  0.844952750000000,  0.569571600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.844952750000000,  0.155047250000000,  0.430428400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.310094480000000,  0.155047250000000,  0.430428400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.660978140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.339021860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.844952750000000,  0.689905520000000,  0.430428400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.356572180000000,  0.178286090000000,  0.902904930000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.821713910000000,  0.643427820000000,  0.902904930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.821713910000000,  0.178286090000000,  0.902904930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.511619420000000,  0.488380580000000,  0.763761730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.976761150000000,  0.488380580000000,  0.763761730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.994311480000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.672355190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.511619420000000,  0.023238850000000,  0.763761730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.023238850000000,  0.511619420000000,  0.236238270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.488380580000000,  0.976761150000000,  0.236238270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.488380580000000,  0.511619420000000,  0.236238270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.178286090000000,  0.821713910000000,  0.097095070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.643427820000000,  0.821713910000000,  0.097095070000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.327644810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.005688520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.178286090000000,  0.356572180000000,  0.097095070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.595816830000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.404183170000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.929150160000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.737516500000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.262483500000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.070849840000000 ]    mass: 30.973762    reduced_to: 26  - symbol: Pb # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.455685470000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.544314530000000 ]    mass: 207.200000    reduced_to: 32  - symbol: Pb # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.789018810000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.877647860000000 ]    mass: 207.200000    reduced_to: 32  - symbol: Pb # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.122352140000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.210981190000000 ]    mass: 207.200000    reduced_to: 32  - symbol: Pb # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2649233800000000, -0.1271268800000000, -0.0845359900000000 ]  - [   0.0083587300000000,  0.0234333300000000,  0.0024585000000000 ]  - [   0.0549952400000000,  0.0031937800000000,  0.0032965100000000 ]  - [   0.0002394200000000,  0.0005366600000000,  0.0000322100000000 ]  - [  -0.0006487200000000, -0.0000572800000000, -0.0013006000000000 ]  - [   0.0017214800000000, -0.0010625700000000, -0.0003130100000000 ]  - [  -0.0001928500000000, -0.0001097100000000,  0.0027814400000000 ]  - [   0.0011344600000000, -0.0010699600000000, -0.0008156200000000 ]  - [   0.0004760000000000,  0.0002772500000000,  0.0005883200000000 ]  - [   0.0000322600000000, -0.0006030000000000,  0.0004896000000000 ]  - [  -0.0004844400000000,  0.0003186200000000,  0.0004820500000000 ]  - [   0.0005109300000000, -0.0000414800000000,  0.0001162600000000 ]  - [   0.0041084500000000,  0.0023507400000000, -0.0036221500000000 ]  - [   0.0000060400000000,  0.0000036300000000,  0.0008189300000000 ]  - [   0.0064282500000000,  0.0096316600000000,  0.0194686200000000 ]  - [   0.0001272900000000,  0.0002455000000000,  0.0003687000000000 ]  - [   0.0004856900000000,  0.0002831000000000,  0.0005317800000000 ]  - [   0.0000146900000000, -0.0006058000000000,  0.0006340300000000 ]  - [  -0.0004845600000000,  0.0002988400000000,  0.0006598800000000 ]  - [   0.0001620500000000, -0.0000935500000000,  0.0003476600000000 ]  - [  -0.0001630700000000, -0.0000935300000000,  0.0003621400000000 ]  - [  -0.0001896400000000, -0.0000775300000000,  0.0003646600000000 ]  - [   0.0000045000000000,  0.0000025100000000,  0.0008054900000000 ]  - [  -0.0000002900000000,  0.0001864200000000,  0.0003485200000000 ]  - [   0.1970954200000000,  0.0861146300000000,  0.0672177700000000 ]  - [   0.0014116500000000,  0.0001912900000000,  0.0002246700000000 ]  - [  -0.0000814000000000, -0.0000364600000000,  0.0000293200000000 ]  - [  -0.0029757400000000, -0.0019819400000000, -0.0028130900000000 ]  - [  -0.0001867300000000, -0.0000865000000000, -0.0008789200000000 ]  - [  -0.0000032700000000,  0.0000008300000000, -0.0011900100000000 ]  - [  -0.0034149700000000, -0.0008373400000000, -0.0001608500000000 ]  - [  -0.0017322600000000,  0.0067421100000000,  0.0033672200000000 ]  - [  -0.0002199000000000, -0.0000146600000000, -0.0002381900000000 ]  - [   0.0001640600000000,  0.0002665500000000, -0.0054107600000000 ]  - [   0.0002161800000000,  0.0001453700000000,  0.0001010900000000 ]  - [  -0.0020134200000000, -0.0003373700000000, -0.0020088300000000 ]  - [   0.0000081700000000,  0.0000043700000000, -0.0012999900000000 ]  - [  -0.0000017000000000, -0.0000010200000000, -0.0003795200000000 ]  - [   0.0000153800000000,  0.0000093900000000, -0.0009278700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.2547425800000000,  0.1204135500000000,  0.0791522300000000 ]  - [  -0.0085083800000000, -0.0238938000000000, -0.0023352800000000 ]  - [  -0.0543609900000000, -0.0028701400000000, -0.0031236300000000 ]  - [   0.0001789600000000, -0.0008060400000000, -0.0000831800000000 ]  - [   0.0002246900000000, -0.0001910700000000,  0.0012128600000000 ]  - [  -0.0017433100000000,  0.0010907100000000,  0.0006896000000000 ]  - [   0.0001930300000000,  0.0001134900000000, -0.0032009300000000 ]  - [  -0.0011605500000000,  0.0015601800000000,  0.0007413900000000 ]  - [  -0.0000786800000000, -0.0000464600000000, -0.0005129400000000 ]  - [  -0.0000318700000000,  0.0001180300000000, -0.0004019200000000 ]  - [   0.0000743300000000, -0.0000797900000000, -0.0004003500000000 ]  - [  -0.0000669200000000, -0.0002144800000000, -0.0001891600000000 ]  - [  -0.0045287800000000, -0.0025909300000000,  0.0035547400000000 ]  - [  -0.0000051500000000, -0.0000027700000000, -0.0004505100000000 ]  - [  -0.0065611700000000, -0.0095738700000000, -0.0197787700000000 ]  - [  -0.0001299100000000,  0.0002332100000000, -0.0004696500000000 ]  - [  -0.0000704000000000, -0.0000415100000000, -0.0004488400000000 ]  - [  -0.0000168300000000,  0.0001335800000000, -0.0005553100000000 ]  - [   0.0000744100000000, -0.0000622800000000, -0.0005796000000000 ]  - [   0.0002534700000000, -0.0001455100000000, -0.0004372500000000 ]  - 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