# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67e8ad4d-9601-4e9f-862a-2df8327f0391/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 Pb(NO3)2 / Pa-3 (205) / materials id 20820](https://mdr.nims.go.jp/datasets/c9c1ed18-40c9-49d3-856d-357126cc0c8d)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.824539580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.824539580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.824539580000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.841793870000000,  0.841793870000000,  0.841793870000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.841793870000000,  0.658206130000000,  0.341793870000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.658206130000000,  0.341793870000000,  0.841793870000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.341793870000000,  0.841793870000000,  0.658206130000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.158206130000000,  0.158206130000000,  0.158206130000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.658206130000000,  0.158206130000000,  0.341793870000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.341793870000000,  0.658206130000000,  0.158206130000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.158206130000000,  0.341793870000000,  0.658206130000000 ]    mass: 14.006700  - symbol: O  # 9    coordinates: [  0.270735090000000,  0.781161620000000,  0.526690520000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.718838380000000,  0.473309480000000,  0.770735090000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.729264910000000,  0.281161620000000,  0.973309480000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.770735090000000,  0.718838380000000,  0.473309480000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.770735090000000,  0.781161620000000,  0.973309480000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.973309480000000,  0.770735090000000,  0.781161620000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.781161620000000,  0.973309480000000,  0.770735090000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.718838380000000,  0.026690520000000,  0.270735090000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.473309480000000,  0.729264910000000,  0.218838380000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.218838380000000,  0.473309480000000,  0.729264910000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.526690520000000,  0.229264910000000,  0.281161620000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.026690520000000,  0.270735090000000,  0.718838380000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.281161620000000,  0.526690520000000,  0.229264910000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.270735090000000,  0.718838380000000,  0.026690520000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.229264910000000,  0.281161620000000,  0.526690520000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.729264910000000,  0.218838380000000,  0.473309480000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.229264910000000,  0.218838380000000,  0.026690520000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.026690520000000,  0.229264910000000,  0.218838380000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.218838380000000,  0.026690520000000,  0.229264910000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.281161620000000,  0.973309480000000,  0.729264910000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.526690520000000,  0.270735090000000,  0.781161620000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.781161620000000,  0.526690520000000,  0.270735090000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.473309480000000,  0.770735090000000,  0.718838380000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.973309480000000,  0.729264910000000,  0.281161620000000 ]    mass: 15.999400  - symbol: Pb # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Pb # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Pb # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.127803047038839,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.127803047038839,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.127803047038839 ] # c*unit_cell:  lattice:  - [     7.824539580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.824539580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.824539580000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.841793870000000,  0.841793870000000,  0.841793870000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.841793870000000,  0.658206130000000,  0.341793870000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.658206130000000,  0.341793870000000,  0.841793870000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.341793870000000,  0.841793870000000,  0.658206130000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.158206130000000,  0.158206130000000,  0.158206130000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.658206130000000,  0.158206130000000,  0.341793870000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.341793870000000,  0.658206130000000,  0.158206130000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.158206130000000,  0.341793870000000,  0.658206130000000 ]    mass: 14.006700    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.270735090000000,  0.781161620000000,  0.526690520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.718838380000000,  0.473309480000000,  0.770735090000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.729264910000000,  0.281161620000000,  0.973309480000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.770735090000000,  0.718838380000000,  0.473309480000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.770735090000000,  0.781161620000000,  0.973309480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.973309480000000,  0.770735090000000,  0.781161620000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.781161620000000,  0.973309480000000,  0.770735090000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.718838380000000,  0.026690520000000,  0.270735090000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.473309480000000,  0.729264910000000,  0.218838380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.218838380000000,  0.473309480000000,  0.729264910000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.526690520000000,  0.229264910000000,  0.281161620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.026690520000000,  0.270735090000000,  0.718838380000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.281161620000000,  0.526690520000000,  0.229264910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.270735090000000,  0.718838380000000,  0.026690520000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.229264910000000,  0.281161620000000,  0.526690520000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.729264910000000,  0.218838380000000,  0.473309480000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.229264910000000,  0.218838380000000,  0.026690520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.026690520000000,  0.229264910000000,  0.218838380000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.218838380000000,  0.026690520000000,  0.229264910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.281161620000000,  0.973309480000000,  0.729264910000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.526690520000000,  0.270735090000000,  0.781161620000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.781161620000000,  0.526690520000000,  0.270735090000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.473309480000000,  0.770735090000000,  0.718838380000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.973309480000000,  0.729264910000000,  0.281161620000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Pb # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 34  - symbol: Pb # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 35  - symbol: Pb # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 36supercell:  lattice:  - [     7.824539580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.824539580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.824539580000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.841793870000000,  0.841793870000000,  0.841793870000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.841793870000000,  0.658206130000000,  0.341793870000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.658206130000000,  0.341793870000000,  0.841793870000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.341793870000000,  0.841793870000000,  0.658206130000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.158206130000000,  0.158206130000000,  0.158206130000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.658206130000000,  0.158206130000000,  0.341793870000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.341793870000000,  0.658206130000000,  0.158206130000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.158206130000000,  0.341793870000000,  0.658206130000000 ]    mass: 14.006700    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.270735090000000,  0.781161620000000,  0.526690520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.718838380000000,  0.473309480000000,  0.770735090000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.729264910000000,  0.281161620000000,  0.973309480000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.770735090000000,  0.718838380000000,  0.473309480000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.770735090000000,  0.781161620000000,  0.973309480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.973309480000000,  0.770735090000000,  0.781161620000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.781161620000000,  0.973309480000000,  0.770735090000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.718838380000000,  0.026690520000000,  0.270735090000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.473309480000000,  0.729264910000000,  0.218838380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.218838380000000,  0.473309480000000,  0.729264910000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.526690520000000,  0.229264910000000,  0.281161620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.026690520000000,  0.270735090000000,  0.718838380000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.281161620000000,  0.526690520000000,  0.229264910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.270735090000000,  0.718838380000000,  0.026690520000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.229264910000000,  0.281161620000000,  0.526690520000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.729264910000000,  0.218838380000000,  0.473309480000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.229264910000000,  0.218838380000000,  0.026690520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.026690520000000,  0.229264910000000,  0.218838380000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.218838380000000,  0.026690520000000,  0.229264910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.281161620000000,  0.973309480000000,  0.729264910000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.526690520000000,  0.270735090000000,  0.781161620000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.781161620000000,  0.526690520000000,  0.270735090000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.473309480000000,  0.770735090000000,  0.718838380000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.973309480000000,  0.729264910000000,  0.281161620000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Pb # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 34  - symbol: Pb # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 35  - symbol: Pb # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.5721186800000000,  0.1642681500000000,  0.1623075700000000 ]  - [   0.0044106400000000, -0.0021490800000000, -0.0068303000000000 ]  - [   0.0022546400000000, -0.0022521600000000,  0.0021642700000000 ]  - [   0.0093076500000000, -0.0068540000000000,  0.0022051200000000 ]  - [   0.0032974700000000, -0.0009852200000000, -0.0009808300000000 ]  - [   0.0008138800000000, -0.0012222100000000, -0.0008171000000000 ]  - [   0.0025957900000000,  0.0008044400000000,  0.0029330500000000 ]  - [  -0.0006342000000000, -0.0029061700000000, -0.0012079600000000 ]  - [  -0.0035287300000000, -0.0013704800000000, -0.0026142400000000 ]  - [   0.0020204100000000,  0.0015745200000000, -0.0031032500000000 ]  - [   0.0004510600000000,  0.0022723200000000, -0.0000328700000000 ]  - [  -0.0002754200000000,  0.0015396000000000,  0.0058891200000000 ]  - [   0.1503255000000000,  0.0269328900000000, -0.0951734600000000 ]  - [   0.2751723500000000, -0.1050910200000000, -0.0940181800000000 ]  - [   0.1379112600000000, -0.0825738600000000,  0.0259885000000000 ]  - [   0.0008836900000000,  0.0005244200000000,  0.0010558400000000 ]  - [  -0.0020196700000000, -0.0012806600000000, -0.0005104100000000 ]  - [   0.0008658600000000,  0.0032639100000000,  0.0003370200000000 ]  - [  -0.0010642500000000,  0.0012618500000000,  0.0000684600000000 ]  - [   0.0005955200000000,  0.0001540900000000, -0.0000391000000000 ]  - [  -0.0020057000000000, -0.0006536900000000, -0.0005508900000000 ]  - [  -0.0023344700000000,  0.0013196200000000, -0.0023167000000000 ]  - [   0.0000633600000000, -0.0002171500000000,  0.0004500100000000 ]  - [   0.0019526900000000,  0.0013719000000000,  0.0008973000000000 ]  - [  -0.0023981800000000,  0.0020133100000000,  0.0000747100000000 ]  - [  -0.0022643300000000,  0.0027608500000000,  0.0013292300000000 ]  - [  -0.0012533800000000,  0.0004178700000000,  0.0005475400000000 ]  - [  -0.0059800500000000,  0.0027008200000000,  0.0016509900000000 ]  - [  -0.0002581700000000,  0.0010549400000000, -0.0011802700000000 ]  - [   0.0002650500000000,  0.0010543900000000,  0.0003951200000000 ]  - [  -0.0045266100000000,  0.0027087800000000, -0.0013254600000000 ]  - [  -0.0001107500000000, -0.0016625800000000,  0.0019818400000000 ]  - [   0.0221321600000000, -0.0088809200000000, -0.0077135800000000 ]  - [  -0.0083154800000000,  0.0139751000000000, -0.0088363800000000 ]  - [  -0.0076816700000000, -0.0132847900000000,  0.0163392400000000 ]  - [   0.0014507500000000, -0.0005898000000000,  0.0006360500000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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