# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c99afbed-5107-454a-b9b5-deb359e3e135/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 Si5P6O25 / R-3 (148) / materials id 3273](https://mdr.nims.go.jp/datasets/3cc7fd24-a2eb-4f42-85c6-99512c71243f)

## 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-3"  number: 148  Hall_symbol: "-R 3"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:  - [     3.947894070000003,     2.279317703333331,     8.086585493333326 ] # a  - [    -3.947894079999996,     2.279317703333331,     8.086585493333326 ] # b  - [     0.000000010000004,    -4.558635406666669,     8.086585493333326 ] # c  points:  - symbol: O  # 1    coordinates: [  0.427676780000000,  0.095926650000001,  0.142063390000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.095926660000000,  0.142063380000000,  0.427676780000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.142063390000000,  0.427676770000000,  0.095926660000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.572323220000000,  0.904073340000000,  0.857936610000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.904073340000000,  0.857936610000000,  0.572323220000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.857936610000000,  0.572323220000000,  0.904073340000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.571568210000000,  0.791370880000001,  0.407899780000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.791370870000000,  0.407899790000001,  0.571568210000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.407899780000000,  0.571568220000001,  0.791370870000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.428431800000000,  0.208629130000000,  0.592100220000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.208629140000000,  0.592100210000000,  0.428431800000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.924825570000000,  0.267055520000000,  0.220916570000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.220916570000000,  0.924825580000000,  0.267055510000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.267055510000000,  0.220916580000000,  0.924825570000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.075174430000000,  0.732944490000000,  0.779083440000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.779083440000000,  0.075174420000001,  0.732944500000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.732944500000000,  0.779083430000000,  0.075174430000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.897205180000000,  0.250055190000000,  0.974518420000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.974518420000000,  0.897205190000000,  0.250055180000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.250055180000000,  0.974518430000000,  0.897205180000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.102794830000000,  0.749944810000001,  0.025481590000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.025481590000000,  0.102794820000001,  0.749944820000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.749944820000000,  0.025481580000001,  0.102794830000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.592100220000000,  0.428431790000000,  0.208629140000000 ]    mass: 15.999400  - symbol: Si # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 27    coordinates: [  0.179972560000000,  0.179972560000001,  0.179972560000000 ]    mass: 28.085500  - symbol: Si # 28    coordinates: [  0.820027450000000,  0.820027440000000,  0.820027450000000 ]    mass: 28.085500  - symbol: Si # 29    coordinates: [  0.434001330000000,  0.434001340000000,  0.434001330000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.565998660000000,  0.565998670000001,  0.565998660000000 ]    mass: 28.085500  - symbol: P  # 31    coordinates: [  0.826663990000000,  0.377426070000000,  0.073323060000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.073323060000000,  0.826663990000000,  0.377426070000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.377426070000000,  0.073323060000000,  0.826663990000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.173336020000000,  0.622573940000001,  0.926676940000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.926676940000000,  0.173336020000001,  0.622573940000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.622573940000000,  0.926676940000001,  0.173336020000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.126649801261448,     0.073121297244425,     0.041220529184801 ] # a*  - [    -0.126649801261449,     0.073121296688777,     0.041220529184801 ] # b*  - [    -0.000000000000000,    -0.146242593933201,     0.041220529184801 ] # c*unit_cell:  lattice:  - [     7.895788150000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.947894090000000,     6.837953110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.259756480000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.205787840000000,  0.079825550000000,  0.221888940000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.874037720000000,  0.794212160000000,  0.221888940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.920174450000000,  0.125962280000000,  0.221888940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.460878830000000,  0.253507780000000,  0.111444390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.792628950000000,  0.539121170000000,  0.111444390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.746492220000000,  0.207371050000000,  0.111444390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.314621920000000,  0.849046510000000,  0.256946290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.534424580000000,  0.685378080000000,  0.256946290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.150953490000000,  0.465575420000000,  0.256946290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.352044750000000,  0.484286830000000,  0.076387050000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.132242090000000,  0.647955250000000,  0.076387050000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.787226350000000,  0.916682650000000,  0.137599220000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.083317350000000,  0.870543710000000,  0.137599220000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.129456290000000,  0.212773650000000,  0.137599220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.879440310000000,  0.416650680000000,  0.195734120000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.583349320000000,  0.462789620000000,  0.195734120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.537210380000000,  0.120559690000000,  0.195734120000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.856612250000000,  0.066074510000000,  0.040592930000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.933925490000000,  0.790537750000000,  0.040592930000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.209462250000000,  0.143387750000000,  0.040592930000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.810054420000000,  0.267258820000000,  0.292740410000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.732741180000000,  0.542795590000000,  0.292740410000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.457204410000000,  0.189945580000000,  0.292740410000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.515713170000000,  0.867757910000000,  0.076387050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.872454510000000,  0.413158880000000,  0.555222270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.540704390000000,  0.127545490000000,  0.555222270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 28    coordinates: [  0.586841120000000,  0.459295610000000,  0.555222270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.127545490000000,  0.586841120000000,  0.444777730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 30    coordinates: [  0.459295610000000,  0.872454510000000,  0.444777730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.413158880000000,  0.540704390000000,  0.444777730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 32    coordinates: [  0.981288590000000,  0.182379840000000,  0.590279620000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.201091240000000,  0.018711410000000,  0.590279620000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 34    coordinates: [  0.817620160000000,  0.798908760000000,  0.590279620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.018711410000000,  0.817620160000000,  0.409720380000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.798908760000000,  0.981288590000000,  0.409720380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 38    coordinates: [  0.453893020000000,  0.250015990000000,  0.470932550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.749984010000000,  0.203877040000000,  0.470932550000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 40    coordinates: [  0.796122960000000,  0.546106980000000,  0.470932550000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.546106980000000,  0.749984010000000,  0.529067450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 42    coordinates: [  0.250015990000000,  0.796122960000000,  0.529067450000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.203877040000000,  0.453893020000000,  0.529067450000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 44    coordinates: [  0.523278920000000,  0.399407850000000,  0.373926260000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.600592150000000,  0.123871080000000,  0.373926260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 46    coordinates: [  0.876128920000000,  0.476721080000000,  0.373926260000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.476721080000000,  0.600592150000000,  0.626073740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 48    coordinates: [  0.399407850000000,  0.876128920000000,  0.626073740000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 49    coordinates: [  0.123871080000000,  0.523278920000000,  0.626073740000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 50    coordinates: [  0.182379840000000,  0.201091240000000,  0.409720380000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.539121170000000,  0.746492220000000,  0.888555610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.207371050000000,  0.460878830000000,  0.888555610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 53    coordinates: [  0.253507780000000,  0.792628950000000,  0.888555610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 54    coordinates: [  0.794212160000000,  0.920174450000000,  0.778111060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 55    coordinates: [  0.125962280000000,  0.205787840000000,  0.778111060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.079825550000000,  0.874037720000000,  0.778111060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 57    coordinates: [  0.647955250000000,  0.515713170000000,  0.923612950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 58    coordinates: [  0.867757910000000,  0.352044750000000,  0.923612950000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 59    coordinates: [  0.484286830000000,  0.132242090000000,  0.923612950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.685378080000000,  0.150953490000000,  0.743053710000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 61    coordinates: [  0.465575420000000,  0.314621920000000,  0.743053710000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 63    coordinates: [  0.120559690000000,  0.583349320000000,  0.804265880000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.416650680000000,  0.537210380000000,  0.804265880000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 65    coordinates: [  0.462789620000000,  0.879440310000000,  0.804265880000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 66    coordinates: [  0.212773650000000,  0.083317350000000,  0.862400780000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 67    coordinates: [  0.916682650000000,  0.129456290000000,  0.862400780000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.870543710000000,  0.787226350000000,  0.862400780000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 69    coordinates: [  0.189945580000000,  0.732741180000000,  0.707259590000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 70    coordinates: [  0.267258820000000,  0.457204410000000,  0.707259590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 71    coordinates: [  0.542795590000000,  0.810054420000000,  0.707259590000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.143387750000000,  0.933925490000000,  0.959407070000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 73    coordinates: [  0.066074510000000,  0.209462250000000,  0.959407070000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 74    coordinates: [  0.790537750000000,  0.856612250000000,  0.959407070000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 75    coordinates: [  0.849046510000000,  0.534424580000000,  0.743053710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: Si # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.179972560000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 78    coordinates: [  0.666666670000000,  0.333333330000000,  0.153360780000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 79    coordinates: [  0.333333330000000,  0.666666670000000,  0.100668000000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 80    coordinates: [  0.333333330000000,  0.666666670000000,  0.232665330000000 ]    mass: 28.085500    reduced_to: 80  - symbol: Si # 81    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 82    coordinates: [  0.666666670000000,  0.333333330000000,  0.513305890000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 83    coordinates: [  0.333333330000000,  0.666666670000000,  0.486694110000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 84    coordinates: [  0.000000000000000,  0.000000000000000,  0.434001330000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.565998670000000 ]    mass: 28.085500    reduced_to: 80  - symbol: Si # 86    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 87    coordinates: [  0.333333330000000,  0.666666670000000,  0.846639220000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 88    coordinates: [  0.000000000000000,  0.000000000000000,  0.820027440000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 89    coordinates: [  0.666666670000000,  0.333333330000000,  0.767334670000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 90    coordinates: [  0.666666670000000,  0.333333330000000,  0.899332000000000 ]    mass: 28.085500    reduced_to: 80  - symbol: P  # 91    coordinates: [  0.734192950000000,  0.019147980000000,  0.092471040000000 ]    mass: 30.973762    reduced_to: 91  - symbol: P  # 92    coordinates: [  0.980852020000000,  0.715044970000000,  0.092471040000000 ]    mass: 30.973762    reduced_to: 92  - symbol: P  # 93    coordinates: [  0.284955030000000,  0.265807050000000,  0.092471040000000 ]    mass: 30.973762    reduced_to: 93  - symbol: P  # 94    coordinates: [  0.932473720000000,  0.314185360000000,  0.240862300000000 ]    mass: 30.973762    reduced_to: 94  - symbol: P  # 95    coordinates: [  0.685814640000000,  0.618288360000000,  0.240862300000000 ]    mass: 30.973762    reduced_to: 95  - symbol: P  # 96    coordinates: [  0.381711640000000,  0.067526280000000,  0.240862300000000 ]    mass: 30.973762    reduced_to: 96  - symbol: P  # 97    coordinates: [  0.400859620000000,  0.352481310000000,  0.425804370000000 ]    mass: 30.973762    reduced_to: 91  - symbol: P  # 98    coordinates: [  0.647518690000000,  0.048378310000000,  0.425804370000000 ]    mass: 30.973762    reduced_to: 92  - symbol: P  # 99    coordinates: [  0.951621690000000,  0.599140380000000,  0.425804370000000 ]    mass: 30.973762    reduced_to: 93  - symbol: P  # 100    coordinates: [  0.599140380000000,  0.647518690000000,  0.574195630000000 ]    mass: 30.973762    reduced_to: 94  - symbol: P  # 101    coordinates: [  0.352481310000000,  0.951621690000000,  0.574195630000000 ]    mass: 30.973762    reduced_to: 95  - symbol: P  # 102    coordinates: [  0.048378310000000,  0.400859620000000,  0.574195630000000 ]    mass: 30.973762    reduced_to: 96  - symbol: P  # 103    coordinates: [  0.067526280000000,  0.685814640000000,  0.759137700000000 ]    mass: 30.973762    reduced_to: 91  - symbol: P  # 104    coordinates: [  0.314185360000000,  0.381711640000000,  0.759137700000000 ]    mass: 30.973762    reduced_to: 92  - symbol: P  # 105    coordinates: [  0.618288360000000,  0.932473720000000,  0.759137700000000 ]    mass: 30.973762    reduced_to: 93  - symbol: P  # 106    coordinates: [  0.265807050000000,  0.980852020000000,  0.907528960000000 ]    mass: 30.973762    reduced_to: 94  - symbol: P  # 107    coordinates: [  0.019147980000000,  0.284955030000000,  0.907528960000000 ]    mass: 30.973762    reduced_to: 95  - symbol: P  # 108    coordinates: [  0.715044970000000,  0.734192950000000,  0.907528960000000 ]    mass: 30.973762    reduced_to: 96supercell:  lattice:  - [     7.895788150000000,     0.000000000000000,     0.000000000000000 ] # a  - 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