# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68f1b93e-ece6-4d2f-8c19-53b113267fea/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 Sr4Li(BO3)3 / Ia-3d (230) / materials id 554003](https://mdr.nims.go.jp/datasets/320d8a24-8e01-4841-a419-70fe12e76614)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -7.441443750000000,     7.441443750000000,     7.441443750000000 ] # a  - [     7.441443750000000,    -7.441443750000000,     7.441443750000000 ] # b  - [     7.441443750000000,     7.441443750000000,    -7.441443750000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.746109330000000,  0.250000000000000,  0.996109330000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.503890670000000,  0.250000000000000,  0.753890670000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.003890670000000,  0.253890670000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.496109330000000,  0.750000000000000,  0.246109330000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.253890670000000,  0.750000000000000,  0.003890670000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.503890670000000,  0.753890670000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 7    coordinates: [  0.496109330000000,  0.246109330000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 8    coordinates: [  0.996109330000000,  0.750000000000000,  0.746109330000000 ]    mass: 87.620000  - symbol: Sr # 9    coordinates: [  0.750000000000000,  0.503890670000000,  0.753890670000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.250000000000000,  0.753890670000000,  0.503890670000000 ]    mass: 87.620000  - symbol: Sr # 11    coordinates: [  0.246109330000000,  0.250000000000000,  0.496109330000000 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.753890670000000,  0.503890670000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.996109330000000,  0.746109330000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.003890670000000,  0.250000000000000,  0.253890670000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.253890670000000,  0.003890670000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 19    coordinates: [  0.250000000000000,  0.496109330000000,  0.246109330000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.746109330000000,  0.996109330000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 21    coordinates: [  0.250000000000000,  0.253890670000000,  0.003890670000000 ]    mass: 87.620000  - symbol: Sr # 22    coordinates: [  0.750000000000000,  0.746109330000000,  0.996109330000000 ]    mass: 87.620000  - symbol: Sr # 23    coordinates: [  0.750000000000000,  0.246109330000000,  0.496109330000000 ]    mass: 87.620000  - symbol: Sr # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 27    coordinates: [  0.250000000000000,  0.996109330000000,  0.746109330000000 ]    mass: 87.620000  - symbol: Sr # 28    coordinates: [  0.246109330000000,  0.496109330000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 31    coordinates: [  0.750000000000000,  0.003890670000000,  0.253890670000000 ]    mass: 87.620000  - symbol: Sr # 32    coordinates: [  0.753890670000000,  0.750000000000000,  0.503890670000000 ]    mass: 87.620000  - symbol: Li # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 34    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 36    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: B  # 41    coordinates: [  0.515133370000000,  0.250000000000000,  0.984866630000000 ]    mass: 10.811000  - symbol: B  # 42    coordinates: [  0.015133370000000,  0.484866630000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 43    coordinates: [  0.015133370000000,  0.030266740000000,  0.265133370000000 ]    mass: 10.811000  - symbol: B  # 44    coordinates: [  0.234866630000000,  0.469733260000000,  0.484866630000000 ]    mass: 10.811000  - symbol: B  # 45    coordinates: [  0.234866630000000,  0.265133370000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 46    coordinates: [  0.030266740000000,  0.265133370000000,  0.015133370000000 ]    mass: 10.811000  - symbol: B  # 47    coordinates: [  0.530266740000000,  0.515133370000000,  0.765133370000000 ]    mass: 10.811000  - symbol: B  # 48    coordinates: [  0.484866630000000,  0.750000000000000,  0.015133370000000 ]    mass: 10.811000  - symbol: B  # 49    coordinates: [  0.984866630000000,  0.515133370000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 50    coordinates: [  0.250000000000000,  0.984866630000000,  0.515133370000000 ]    mass: 10.811000  - symbol: B  # 51    coordinates: [  0.750000000000000,  0.015133370000000,  0.484866630000000 ]    mass: 10.811000  - symbol: B  # 52    coordinates: [  0.250000000000000,  0.765133370000000,  0.734866630000000 ]    mass: 10.811000  - symbol: B  # 53    coordinates: [  0.265133370000000,  0.750000000000000,  0.234866630000000 ]    mass: 10.811000  - symbol: B  # 54    coordinates: [  0.984866630000000,  0.969733260000000,  0.734866630000000 ]    mass: 10.811000  - symbol: B  # 55    coordinates: [  0.750000000000000,  0.234866630000000,  0.265133370000000 ]    mass: 10.811000  - symbol: B  # 56    coordinates: [  0.265133370000000,  0.015133370000000,  0.030266740000000 ]    mass: 10.811000  - symbol: B  # 57    coordinates: [  0.765133370000000,  0.530266740000000,  0.515133370000000 ]    mass: 10.811000  - symbol: B  # 58    coordinates: [  0.734866630000000,  0.984866630000000,  0.969733260000000 ]    mass: 10.811000  - symbol: B  # 59    coordinates: [  0.469733260000000,  0.484866630000000,  0.234866630000000 ]    mass: 10.811000  - symbol: B  # 60    coordinates: [  0.969733260000000,  0.734866630000000,  0.984866630000000 ]    mass: 10.811000  - symbol: B  # 61    coordinates: [  0.484866630000000,  0.234866630000000,  0.469733260000000 ]    mass: 10.811000  - symbol: B  # 62    coordinates: [  0.734866630000000,  0.250000000000000,  0.765133370000000 ]    mass: 10.811000  - symbol: B  # 63    coordinates: [  0.765133370000000,  0.734866630000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 64    coordinates: [  0.515133370000000,  0.765133370000000,  0.530266740000000 ]    mass: 10.811000  - symbol: O  # 65    coordinates: [  0.299966680000000,  0.599933360000000,  0.549966680000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.799966680000000,  0.250000000000000,  0.700033320000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.137257500000000,  0.740736160000000,  0.640598240000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.740736160000000,  0.600137920000000,  0.603478660000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.899862080000000,  0.759263840000000,  0.896521340000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.049966680000000,  0.099933360000000,  0.799966680000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.503340740000000,  0.862742500000000,  0.103478660000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.003340740000000,  0.899862080000000,  0.640598240000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.103478660000000,  0.100137920000000,  0.240736160000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.603478660000000,  0.740736160000000,  0.600137920000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.396521340000000,  0.637257500000000,  0.996659260000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.396521340000000,  0.259263840000000,  0.399862080000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.200033320000000,  0.950033320000000,  0.900066640000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.259263840000000,  0.399862080000000,  0.396521340000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.750000000000000,  0.299966680000000,  0.200033320000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.896521340000000,  0.899862080000000,  0.759263840000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.759263840000000,  0.362742500000000,  0.859401760000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.700033320000000,  0.799966680000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.759263840000000,  0.896521340000000,  0.899862080000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.950033320000000,  0.900066640000000,  0.200033320000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.496659260000000,  0.137257500000000,  0.896521340000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.859401760000000,  0.600137920000000,  0.496659260000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.640598240000000,  0.137257500000000,  0.740736160000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.362742500000000,  0.859401760000000,  0.759263840000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.750000000000000,  0.950033320000000,  0.549966680000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.259263840000000,  0.359401760000000,  0.862742500000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.603478660000000,  0.362742500000000,  0.003340740000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.637257500000000,  0.140598240000000,  0.240736160000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.140598240000000,  0.240736160000000,  0.637257500000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.399862080000000,  0.396521340000000,  0.259263840000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.400066640000000,  0.450033320000000,  0.700033320000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.503340740000000,  0.140598240000000,  0.399862080000000 ]    mass: 15.999400  - symbol: O  # 97    coordinates: [  0.599933360000000,  0.549966680000000,  0.299966680000000 ]    mass: 15.999400  - symbol: O  # 98    coordinates: [  0.896521340000000,  0.496659260000000,  0.137257500000000 ]    mass: 15.999400  - symbol: O  # 99    coordinates: [  0.250000000000000,  0.700033320000000,  0.799966680000000 ]    mass: 15.999400  - symbol: O  # 100    coordinates: [  0.240736160000000,  0.103478660000000,  0.100137920000000 ]    mass: 15.999400  - symbol: O  # 101    coordinates: [  0.362742500000000,  0.003340740000000,  0.603478660000000 ]    mass: 15.999400  - symbol: O  # 102    coordinates: [  0.496659260000000,  0.859401760000000,  0.600137920000000 ]    mass: 15.999400  - symbol: O  # 103    coordinates: [  0.996659260000000,  0.396521340000000,  0.637257500000000 ]    mass: 15.999400  - symbol: O  # 104    coordinates: [  0.399862080000000,  0.503340740000000,  0.140598240000000 ]    mass: 15.999400  - symbol: O  # 105    coordinates: [  0.137257500000000,  0.896521340000000,  0.496659260000000 ]    mass: 15.999400  - symbol: O  # 106    coordinates: [  0.899862080000000,  0.640598240000000,  0.003340740000000 ]    mass: 15.999400  - symbol: O  # 107    coordinates: [  0.450033320000000,  0.250000000000000,  0.049966680000000 ]    mass: 15.999400  - symbol: O  # 108    coordinates: [  0.862742500000000,  0.259263840000000,  0.359401760000000 ]    mass: 15.999400  - symbol: O  # 109    coordinates: [  0.100137920000000,  0.359401760000000,  0.996659260000000 ]    mass: 15.999400  - symbol: O  # 110    coordinates: [  0.859401760000000,  0.759263840000000,  0.362742500000000 ]    mass: 15.999400  - symbol: O  # 111    coordinates: [  0.900066640000000,  0.200033320000000,  0.950033320000000 ]    mass: 15.999400  - symbol: O  # 112    coordinates: [  0.799966680000000,  0.049966680000000,  0.099933360000000 ]    mass: 15.999400  - symbol: O  # 113    coordinates: [  0.740736160000000,  0.640598240000000,  0.137257500000000 ]    mass: 15.999400  - symbol: O  # 114    coordinates: [  0.549966680000000,  0.750000000000000,  0.950033320000000 ]    mass: 15.999400  - symbol: O  # 115    coordinates: [  0.640598240000000,  0.003340740000000,  0.899862080000000 ]    mass: 15.999400  - symbol: O  # 116    coordinates: [  0.099933360000000,  0.799966680000000,  0.049966680000000 ]    mass: 15.999400  - symbol: O  # 117    coordinates: [  0.299966680000000,  0.200033320000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 118    coordinates: [  0.003340740000000,  0.603478660000000,  0.362742500000000 ]    mass: 15.999400  - symbol: O  # 119    coordinates: [  0.700033320000000,  0.400066640000000,  0.450033320000000 ]    mass: 15.999400  - symbol: O  # 120    coordinates: [  0.637257500000000,  0.996659260000000,  0.396521340000000 ]    mass: 15.999400  - symbol: O  # 121    coordinates: [  0.600137920000000,  0.603478660000000,  0.740736160000000 ]    mass: 15.999400  - symbol: O  # 122    coordinates: [  0.100137920000000,  0.240736160000000,  0.103478660000000 ]    mass: 15.999400  - symbol: O  # 123    coordinates: [  0.950033320000000,  0.549966680000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 124    coordinates: [  0.549966680000000,  0.299966680000000,  0.599933360000000 ]    mass: 15.999400  - symbol: O  # 125    coordinates: [  0.240736160000000,  0.637257500000000,  0.140598240000000 ]    mass: 15.999400  - symbol: O  # 126    coordinates: [  0.103478660000000,  0.503340740000000,  0.862742500000000 ]    mass: 15.999400  - symbol: O  # 127    coordinates: [  0.359401760000000,  0.996659260000000,  0.100137920000000 ]    mass: 15.999400  - symbol: O  # 128    coordinates: [  0.359401760000000,  0.862742500000000,  0.259263840000000 ]    mass: 15.999400  - symbol: O  # 129    coordinates: [  0.996659260000000,  0.100137920000000,  0.359401760000000 ]    mass: 15.999400  - symbol: O  # 130    coordinates: [  0.250000000000000,  0.049966680000000,  0.450033320000000 ]    mass: 15.999400  - symbol: O  # 131    coordinates: [  0.450033320000000,  0.700033320000000,  0.400066640000000 ]    mass: 15.999400  - symbol: O  # 132    coordinates: [  0.862742500000000,  0.103478660000000,  0.503340740000000 ]    mass: 15.999400  - symbol: O  # 133    coordinates: [  0.140598240000000,  0.399862080000000,  0.503340740000000 ]    mass: 15.999400  - symbol: O  # 134    coordinates: [  0.200033320000000,  0.750000000000000,  0.299966680000000 ]    mass: 15.999400  - symbol: O  # 135    coordinates: [  0.049966680000000,  0.450033320000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 136    coordinates: [  0.600137920000000,  0.496659260000000,  0.859401760000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.067191262448231,     0.067191262448231 ] # a*  - [     0.067191262448231,     0.000000000000000,     0.067191262448231 ] # b*  - [     0.067191262448231,     0.067191262448231,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    14.882887500000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.882887500000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.882887500000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.250000000000000,  0.746109330000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.250000000000000,  0.503890670000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.753890670000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.250000000000000,  0.996109330000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.250000000000000,  0.753890670000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.753890670000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.746109330000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.750000000000000,  0.996109330000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.753890670000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.003890670000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.750000000000000,  0.746109330000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 13  - 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