# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/361c2c15-7f3d-40c6-9e22-dd22d6c91fea/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 K3Sb5O14 / Pbam (55) / materials id 12156](https://mdr.nims.go.jp/datasets/ad640777-2d08-4786-9b06-96ef27518dca)

## 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: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.203527190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    24.450305010000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.386993670000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.954344270000000,  0.073573720000000,  0.742254600000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.454344270000000,  0.426426280000000,  0.257745400000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.045655730000000,  0.926426280000000,  0.742254600000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.545655730000000,  0.573573720000000,  0.257745400000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.045655730000000,  0.926426280000000,  0.257745400000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.545655730000000,  0.573573720000000,  0.742254600000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.954344270000000,  0.073573720000000,  0.257745400000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.454344270000000,  0.426426280000000,  0.742254600000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.875691970000000,  0.184692440000000,  0.684379820000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.375691970000000,  0.315307560000000,  0.315620180000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.124308030000000,  0.815307560000000,  0.684379820000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.624308030000000,  0.684692440000000,  0.315620180000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.124308030000000,  0.815307560000000,  0.315620180000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.624308030000000,  0.684692440000000,  0.684379820000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.875691970000000,  0.184692440000000,  0.315620180000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.375691970000000,  0.315307560000000,  0.684379820000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.839337840000000,  0.395952360000000,  0.802156410000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.339337840000000,  0.104047640000000,  0.197843590000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.160662160000000,  0.604047640000000,  0.802156410000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.660662160000000,  0.895952360000000,  0.197843590000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.160662160000000,  0.604047640000000,  0.197843590000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.338218760000000,  0.905772020000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.660662160000000,  0.895952360000000,  0.802156410000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.339337840000000,  0.104047640000000,  0.802156410000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.758568820000000,  0.287715100000000,  0.727025310000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.258568820000000,  0.212284900000000,  0.272974690000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.241431180000000,  0.712284900000000,  0.727025310000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.741431180000000,  0.787715100000000,  0.272974690000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.241431180000000,  0.712284900000000,  0.272974690000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.741431180000000,  0.787715100000000,  0.727025310000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.758568820000000,  0.287715100000000,  0.272974690000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.258568820000000,  0.212284900000000,  0.727025310000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.820089670000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.179910330000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.179910330000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.820089670000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.160742660000000,  0.017818230000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.660742660000000,  0.482181770000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.839257340000000,  0.982181770000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.339257340000000,  0.517818230000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.186247210000000,  0.119994320000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.686247210000000,  0.380005680000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.813752790000000,  0.880005680000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.313752790000000,  0.619994320000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.026390590000000,  0.142538880000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.526390590000000,  0.357461120000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.973609410000000,  0.857461120000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.473609410000000,  0.642538880000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.062043900000000,  0.281764100000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.562043900000000,  0.218235900000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.937956100000000,  0.718235900000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.437956100000000,  0.781764100000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.161781240000000,  0.405772020000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.661781240000000,  0.094227980000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.838218760000000,  0.594227980000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.839337840000000,  0.395952360000000,  0.197843590000000 ]    mass: 15.999400  - symbol: K  # 57    coordinates: [  0.221630430000000,  0.014995790000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 58    coordinates: [  0.721630430000000,  0.485004210000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 59    coordinates: [  0.778369570000000,  0.985004210000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 60    coordinates: [  0.278369570000000,  0.514995790000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 61    coordinates: [  0.126965200000000,  0.293815820000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 62    coordinates: [  0.626965200000000,  0.206184180000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 63    coordinates: [  0.873034800000000,  0.706184180000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 64    coordinates: [  0.373034800000000,  0.793815820000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 65    coordinates: [  0.102980480000000,  0.384266200000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 66    coordinates: [  0.602980480000000,  0.115733800000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 67    coordinates: [  0.897019520000000,  0.615733800000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 68    coordinates: [  0.397019520000000,  0.884266200000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Sb # 69    coordinates: [  0.092903750000000,  0.937789500000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 70    coordinates: [  0.592903750000000,  0.562210500000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 71    coordinates: [  0.907096250000000,  0.062210500000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 72    coordinates: [  0.407096250000000,  0.437789500000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 73    coordinates: [  0.081982250000000,  0.557224970000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 74    coordinates: [  0.581982250000000,  0.942775030000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 75    coordinates: [  0.918017750000000,  0.442775030000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 76    coordinates: [  0.418017750000000,  0.057224970000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 77    coordinates: [  0.322459930000000,  0.256390100000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 78    coordinates: [  0.822459930000000,  0.243609900000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 79    coordinates: [  0.677540070000000,  0.743609900000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 80    coordinates: [  0.177540070000000,  0.756390100000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 81    coordinates: [  0.109091630000000,  0.145432380000000,  0.735504740000000 ]    mass: 121.760000  - symbol: Sb # 82    coordinates: [  0.609091630000000,  0.354567620000000,  0.264495260000000 ]    mass: 121.760000  - symbol: Sb # 83    coordinates: [  0.890908370000000,  0.854567620000000,  0.735504740000000 ]    mass: 121.760000  - symbol: Sb # 84    coordinates: [  0.390908370000000,  0.645432380000000,  0.264495260000000 ]    mass: 121.760000  - symbol: Sb # 85    coordinates: [  0.890908370000000,  0.854567620000000,  0.264495260000000 ]    mass: 121.760000  - symbol: Sb # 86    coordinates: [  0.390908370000000,  0.645432380000000,  0.735504740000000 ]    mass: 121.760000  - symbol: Sb # 87    coordinates: [  0.109091630000000,  0.145432380000000,  0.264495260000000 ]    mass: 121.760000  - symbol: Sb # 88    coordinates: [  0.609091630000000,  0.354567620000000,  0.735504740000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.138820882273924,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.040899285288711,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.135373068486737 ] # c*unit_cell:  lattice:  - [     7.203527190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    24.450305010000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.386993670000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.954344270000000,  0.073573720000000,  0.742254600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.454344270000000,  0.426426280000000,  0.257745400000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.045655730000000,  0.926426280000000,  0.742254600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.545655730000000,  0.573573720000000,  0.257745400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.045655730000000,  0.926426280000000,  0.257745400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.545655730000000,  0.573573720000000,  0.742254600000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.954344270000000,  0.073573720000000,  0.257745400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.454344270000000,  0.426426280000000,  0.742254600000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.875691970000000,  0.184692440000000,  0.684379820000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.375691970000000,  0.315307560000000,  0.315620180000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.124308030000000,  0.815307560000000,  0.684379820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.624308030000000,  0.684692440000000,  0.315620180000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.124308030000000,  0.815307560000000,  0.315620180000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.624308030000000,  0.684692440000000,  0.684379820000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.875691970000000,  0.184692440000000,  0.315620180000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.375691970000000,  0.315307560000000,  0.684379820000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.839337840000000,  0.395952360000000,  0.802156410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.339337840000000,  0.104047640000000,  0.197843590000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.160662160000000,  0.604047640000000,  0.802156410000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.660662160000000,  0.895952360000000,  0.197843590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.160662160000000,  0.604047640000000,  0.197843590000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.338218760000000,  0.905772020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.660662160000000,  0.895952360000000,  0.802156410000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.339337840000000,  0.104047640000000,  0.802156410000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.758568820000000,  0.287715100000000,  0.727025310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.258568820000000,  0.212284900000000,  0.272974690000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.241431180000000,  0.712284900000000,  0.727025310000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.741431180000000,  0.787715100000000,  0.272974690000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.241431180000000,  0.712284900000000,  0.272974690000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.741431180000000,  0.787715100000000,  0.727025310000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.758568820000000,  0.287715100000000,  0.272974690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.258568820000000,  0.212284900000000,  0.727025310000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.820089670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.179910330000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.179910330000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.820089670000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.160742660000000,  0.017818230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.660742660000000,  0.482181770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.839257340000000,  0.982181770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.339257340000000,  0.517818230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.186247210000000,  0.119994320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.686247210000000,  0.380005680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.813752790000000,  0.880005680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.313752790000000,  0.619994320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.026390590000000,  0.142538880000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.526390590000000,  0.357461120000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.973609410000000,  0.857461120000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.473609410000000,  0.642538880000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.062043900000000,  0.281764100000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - 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