# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fdfd2f2f-813a-4032-be2a-d5aa2018a6ae/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 RbTi2(PO4)3 / R-3c (167) / materials id 6125](https://mdr.nims.go.jp/datasets/af3db4d1-431d-4ce1-bb2e-eaea228dc9a2)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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:  - [     4.177547950000005,     2.411908429999998,     7.888623623333324 ] # a  - [    -4.177547949999996,     2.411908429999998,     7.888623623333324 ] # b  - [     0.000000000000004,    -4.823816860000003,     7.888623623333324 ] # c  points:  - symbol: O  # 1    coordinates: [  0.154644100000000,  0.235603800000002,  0.512234260000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.512234260000000,  0.154644100000002,  0.235603800000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.235603800000000,  0.512234260000002,  0.154644100000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.264396210000000,  0.345355900000001,  0.987765740000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.987765740000000,  0.264396210000002,  0.345355900000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.345355900000000,  0.987765740000001,  0.264396210000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.845355900000000,  0.764396200000001,  0.487765740000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.487765740000000,  0.845355900000001,  0.764396200000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.764396200000000,  0.487765740000001,  0.845355900000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.735603790000000,  0.654644100000001,  0.012234260000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.012234260000000,  0.735603790000001,  0.654644100000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.654644100000000,  0.012234260000001,  0.735603790000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.429596130000000,  0.197149670000001,  0.567316210000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.197149670000000,  0.567316210000001,  0.429596130000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.567316210000000,  0.429596130000001,  0.197149670000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.932683800000000,  0.302850330000001,  0.070403880000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.302850340000000,  0.070403870000001,  0.932683800000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.070403880000000,  0.932683790000001,  0.302850340000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.570403870000000,  0.802850330000002,  0.432683790000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.802850330000000,  0.432683790000002,  0.570403870000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.432683790000000,  0.570403870000002,  0.802850330000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.067316200000000,  0.697149670000002,  0.929596120000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.697149660000000,  0.929596130000002,  0.067316200000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.929596120000000,  0.067316210000002,  0.697149660000000 ]    mass: 15.999400  - symbol: P  # 25    coordinates: [  0.528811490000000,  0.971188500000002,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.250000000000000,  0.528811490000002,  0.971188500000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.971188500000000,  0.250000000000002,  0.528811490000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.471188510000000,  0.028811500000001,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.750000000000000,  0.471188510000001,  0.028811500000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.028811500000000,  0.750000000000001,  0.471188510000000 ]    mass: 30.973762  - symbol: Ti # 31    coordinates: [  0.349275230000000,  0.349275230000001,  0.349275230000000 ]    mass: 47.867000  - symbol: Ti # 32    coordinates: [  0.150724780000000,  0.150724770000001,  0.150724780000000 ]    mass: 47.867000  - symbol: Ti # 33    coordinates: [  0.650724770000000,  0.650724770000002,  0.650724770000000 ]    mass: 47.867000  - symbol: Ti # 34    coordinates: [  0.849275220000000,  0.849275230000002,  0.849275220000000 ]    mass: 47.867000  - symbol: Rb # 35    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 36    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.119687435305201,     0.069101573091922,     0.042254941958111 ] # a*  - [    -0.119687435305201,     0.069101573091922,     0.042254941958111 ] # b*  - [    -0.000000000000000,    -0.138203146183843,     0.042254941958111 ] # c*unit_cell:  lattice:  - [     8.355095900000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.177547950000000,     7.235725290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.665870869999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.520483380000000,  0.121926460000000,  0.634160720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.878073540000000,  0.398556920000000,  0.634160720000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.601443080000000,  0.479516620000000,  0.634160720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.731890260000000,  0.544740210000000,  0.532505950000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.455259790000000,  0.187150050000000,  0.532505950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.812849950000000,  0.268109740000000,  0.532505950000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.479516620000000,  0.878073540000000,  0.365839280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.121926460000000,  0.601443080000000,  0.365839280000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.398556920000000,  0.520483380000000,  0.365839280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.268109740000000,  0.455259790000000,  0.467494050000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.544740210000000,  0.812849950000000,  0.467494050000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.187150050000000,  0.731890260000000,  0.467494050000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.031575460000000,  0.830704460000000,  0.398020670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.799129000000000,  0.968424540000000,  0.398020670000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.169295540000000,  0.200871000000000,  0.398020670000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.497371130000000,  0.364908790000000,  0.435312670000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.867537670000000,  0.502628870000000,  0.435312670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.635091210000000,  0.132462330000000,  0.435312670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.968424540000000,  0.169295540000000,  0.601979330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.200871000000000,  0.031575460000000,  0.601979330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.830704460000000,  0.799129000000000,  0.601979330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.502628870000000,  0.635091210000000,  0.564687330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.132462330000000,  0.497371130000000,  0.564687330000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.364908790000000,  0.867537670000000,  0.564687330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.187150050000000,  0.455259790000000,  0.967494050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.544740210000000,  0.731890260000000,  0.967494050000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.268109740000000,  0.812849950000000,  0.967494050000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.398556920000000,  0.878073540000000,  0.865839280000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.121926460000000,  0.520483380000000,  0.865839280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.479516620000000,  0.601443080000000,  0.865839280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.146183280000000,  0.211406870000000,  0.699172610000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.788593130000000,  0.934776410000000,  0.699172610000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.065223590000000,  0.853816720000000,  0.699172610000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.934776410000000,  0.788593130000000,  0.800827390000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.211406870000000,  0.146183280000000,  0.800827390000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.853816720000000,  0.065223590000000,  0.800827390000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.698242130000000,  0.164037790000000,  0.731354000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.465795670000000,  0.301757870000000,  0.731354000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.835962210000000,  0.534204330000000,  0.731354000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.164037790000000,  0.698242130000000,  0.768646000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.534204330000000,  0.835962210000000,  0.768646000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.301757870000000,  0.465795670000000,  0.768646000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.635091210000000,  0.502628870000000,  0.935312670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.867537670000000,  0.364908790000000,  0.935312670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.497371130000000,  0.132462330000000,  0.935312670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.169295540000000,  0.968424540000000,  0.898020670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.799129000000000,  0.830704460000000,  0.898020670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.031575460000000,  0.200871000000000,  0.898020670000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.853816720000000,  0.788593130000000,  0.300827390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.211406870000000,  0.065223590000000,  0.300827390000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.934776410000000,  0.146183280000000,  0.300827390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.065223590000000,  0.211406870000000,  0.199172610000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.788593130000000,  0.853816720000000,  0.199172610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.146183280000000,  0.934776410000000,  0.199172610000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.812849950000000,  0.544740210000000,  0.032505950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.455259790000000,  0.268109740000000,  0.032505950000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.731890260000000,  0.187150050000000,  0.032505950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.601443080000000,  0.121926460000000,  0.134160720000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.878073540000000,  0.479516620000000,  0.134160720000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.520483380000000,  0.398556920000000,  0.134160720000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.364908790000000,  0.497371130000000,  0.064687330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.132462330000000,  0.635091210000000,  0.064687330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.502628870000000,  0.867537670000000,  0.064687330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.830704460000000,  0.031575460000000,  0.101979330000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.200871000000000,  0.169295540000000,  0.101979330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.968424540000000,  0.799129000000000,  0.101979330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.301757870000000,  0.835962210000000,  0.268646000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.534204330000000,  0.698242130000000,  0.268646000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.164037790000000,  0.465795670000000,  0.268646000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.835962210000000,  0.301757870000000,  0.231354000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.465795670000000,  0.164037790000000,  0.231354000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.698242130000000,  0.534204330000000,  0.231354000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: P  # 73    coordinates: [  0.945478160000000,  0.333333330000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.666666670000000,  0.612144830000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 75    coordinates: [  0.387855170000000,  0.054521840000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 75  - symbol: P  # 76    coordinates: [  0.054521840000000,  0.666666670000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 77    coordinates: [  0.333333330000000,  0.387855170000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 78    coordinates: [  0.612144830000000,  0.945478160000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 78  - symbol: P  # 79    coordinates: [  0.612144830000000,  0.666666670000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 80    coordinates: [  0.333333330000000,  0.945478160000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 81    coordinates: [  0.054521840000000,  0.387855170000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 75  - symbol: P  # 82    coordinates: [  0.721188510000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 83    coordinates: [  0.000000000000000,  0.721188510000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 84    coordinates: [  0.278811490000000,  0.278811490000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 78  - symbol: P  # 85    coordinates: [  0.278811490000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 86    coordinates: [  0.000000000000000,  0.278811490000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 87    coordinates: [  0.721188510000000,  0.721188510000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 75  - symbol: P  # 88    coordinates: [  0.387855170000000,  0.333333330000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 89    coordinates: [  0.666666670000000,  0.054521840000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 90    coordinates: [  0.945478160000000,  0.612144830000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 78  - symbol: Ti # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.349275230000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 92    coordinates: [  0.666666670000000,  0.333333330000000,  0.484058110000000 ]    mass: 47.867000    reduced_to: 92  - symbol: Ti # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.650724770000000 ]    mass: 47.867000    reduced_to: 93  - symbol: Ti # 94    coordinates: [  0.333333330000000,  0.666666670000000,  0.515941890000000 ]    mass: 47.867000    reduced_to: 94  - symbol: Ti # 95    coordinates: [  0.666666670000000,  0.333333330000000,  0.682608560000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 96    coordinates: [  0.333333330000000,  0.666666670000000,  0.817391440000000 ]    mass: 47.867000    reduced_to: 92  - symbol: Ti # 97    coordinates: [  0.666666670000000,  0.333333330000000,  0.984058110000000 ]    mass: 47.867000    reduced_to: 93  - symbol: Ti # 98    coordinates: [  0.000000000000000,  0.000000000000000,  0.849275230000000 ]    mass: 47.867000    reduced_to: 94  - symbol: Ti # 99    coordinates: [  0.333333330000000,  0.666666670000000,  0.015941890000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.150724770000000 ]    mass: 47.867000    reduced_to: 92  - symbol: Ti # 101    coordinates: [  0.333333330000000,  0.666666670000000,  0.317391440000000 ]    mass: 47.867000    reduced_to: 93  - symbol: Ti # 102    coordinates: [  0.666666670000000,  0.333333330000000,  0.182608560000000 ]    mass: 47.867000    reduced_to: 94  - symbol: Rb # 103    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 103  - symbol: Rb # 104    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 104  - symbol: Rb # 105    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 103  - symbol: Rb # 106    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 104  - symbol: Rb # 107    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 103  - symbol: Rb # 108    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 104supercell:  lattice:  - [     8.355095900000000,     0.000000000000000,     0.000000000000000 ] # a  - 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