# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ff8e6b1-9462-4822-a577-4327dbc17e27/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 Rb2Sr2(CO3)3 / I2_13 (199) / materials id 984332](https://mdr.nims.go.jp/datasets/915f3a87-9df8-4961-886b-7039e75a42a4)

## 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: "I2_13"  number: 199  Hall_symbol: "I 2b 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:  - [    -4.912792620000000,     4.912792620000000,     4.912792620000000 ] # a  - [     4.912792620000000,    -4.912792620000000,     4.912792620000000 ] # b  - [     4.912792620000000,     4.912792620000000,    -4.912792620000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.878378160000000,  0.878378160000000,  0.878378160000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.621621840000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.621621840000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.621621840000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Sr # 5    coordinates: [  0.418299440000000,  0.418299440000000,  0.418299440000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.081700560000000 ]    mass: 87.620000  - symbol: Sr # 7    coordinates: [  0.081700560000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.081700560000000,  0.500000000000000 ]    mass: 87.620000  - symbol: C  # 9    coordinates: [  0.591675810000000,  0.750000000000000,  0.341675810000000 ]    mass: 12.010700  - symbol: C  # 10    coordinates: [  0.908324190000000,  0.250000000000000,  0.158324190000000 ]    mass: 12.010700  - symbol: C  # 11    coordinates: [  0.341675810000000,  0.591675810000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 12    coordinates: [  0.750000000000000,  0.341675810000000,  0.591675810000000 ]    mass: 12.010700  - symbol: C  # 13    coordinates: [  0.250000000000000,  0.158324190000000,  0.908324190000000 ]    mass: 12.010700  - symbol: C  # 14    coordinates: [  0.158324190000000,  0.908324190000000,  0.250000000000000 ]    mass: 12.010700  - symbol: O  # 15    coordinates: [  0.724540020000000,  0.750000000000000,  0.474540020000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.775459980000000,  0.250000000000000,  0.025459980000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.474540020000000,  0.724540020000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.474540020000000,  0.724540020000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.025459980000000,  0.775459980000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.025459980000000,  0.775459980000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.414036600000000,  0.655432140000000,  0.295726600000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.859705540000000,  0.118310000000000,  0.204273400000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.085963400000000,  0.381690000000000,  0.241395540000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.640294460000000,  0.844567860000000,  0.258604460000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.295726600000000,  0.414036600000000,  0.655432140000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.655432140000000,  0.295726600000000,  0.414036600000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.258604460000000,  0.640294460000000,  0.844567860000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.118310000000000,  0.204273400000000,  0.859705540000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.204273400000000,  0.859705540000000,  0.118310000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.381690000000000,  0.241395540000000,  0.085963400000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.241395540000000,  0.085963400000000,  0.381690000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.844567860000000,  0.258604460000000,  0.640294460000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.101775108105418,     0.101775108105418 ] # a*  - [     0.101775108105418,     0.000000000000000,     0.101775108105418 ] # b*  - [     0.101775108105418,     0.101775108105418,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.825585240000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.825585240000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.825585240000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.439189080000000,  0.439189080000000,  0.439189080000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.060810920000000,  0.560810920000000,  0.939189080000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.939189080000000,  0.060810920000000,  0.560810920000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.560810920000000,  0.939189080000000,  0.060810920000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.939189080000000,  0.939189080000000,  0.939189080000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.560810920000000,  0.060810920000000,  0.439189080000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.439189080000000,  0.560810920000000,  0.060810920000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 8    coordinates: [  0.060810920000000,  0.439189080000000,  0.560810920000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Sr # 9    coordinates: [  0.209149720000000,  0.209149720000000,  0.209149720000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.790850280000000,  0.290850280000000,  0.209149720000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.209149720000000,  0.790850280000000,  0.290850280000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.290850280000000,  0.209149720000000,  0.790850280000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 13    coordinates: [  0.709149720000000,  0.709149720000000,  0.709149720000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 14    coordinates: [  0.290850280000000,  0.790850280000000,  0.709149720000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 15    coordinates: [  0.709149720000000,  0.290850280000000,  0.790850280000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 16    coordinates: [  0.790850280000000,  0.709149720000000,  0.290850280000000 ]    mass: 87.620000    reduced_to: 12  - symbol: C  # 17    coordinates: [  0.250000000000000,  0.091675810000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 18    coordinates: [  0.750000000000000,  0.408324190000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 18  - symbol: C  # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.091675810000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 20    coordinates: [  0.091675810000000,  0.500000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 20  - symbol: C  # 21    coordinates: [  0.408324190000000,  0.500000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 21  - symbol: C  # 22    coordinates: [  0.500000000000000,  0.750000000000000,  0.408324190000000 ]    mass: 12.010700    reduced_to: 22  - symbol: C  # 23    coordinates: [  0.750000000000000,  0.591675810000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 24    coordinates: [  0.250000000000000,  0.908324190000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 18  - symbol: C  # 25    coordinates: [  0.000000000000000,  0.750000000000000,  0.591675810000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 26    coordinates: [  0.591675810000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 20  - symbol: C  # 27    coordinates: [  0.908324190000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 21  - symbol: C  # 28    coordinates: [  0.000000000000000,  0.250000000000000,  0.908324190000000 ]    mass: 12.010700    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.224540020000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.275459980000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.250000000000000,  0.224540020000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.224540020000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.275459980000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.750000000000000,  0.275459980000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.268561070000000,  0.027165530000000,  0.386871070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.731438930000000,  0.472834470000000,  0.386871070000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.268561070000000,  0.972834470000000,  0.113128930000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.231438930000000,  0.027165530000000,  0.613128930000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.386871070000000,  0.268561070000000,  0.027165530000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.027165530000000,  0.386871070000000,  0.268561070000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.613128930000000,  0.231438930000000,  0.027165530000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.472834470000000,  0.386871070000000,  0.731438930000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.386871070000000,  0.731438930000000,  0.472834470000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.972834470000000,  0.113128930000000,  0.268561070000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.113128930000000,  0.268561070000000,  0.972834470000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.027165530000000,  0.613128930000000,  0.231438930000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.750000000000000,  0.724540020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 48    coordinates: [  0.250000000000000,  0.775459980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.750000000000000,  0.724540020000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 50    coordinates: [  0.724540020000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 51    coordinates: [  0.775459980000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.250000000000000,  0.775459980000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 53    coordinates: [  0.768561070000000,  0.527165530000000,  0.886871070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 54    coordinates: [  0.231438930000000,  0.972834470000000,  0.886871070000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 55    coordinates: [  0.768561070000000,  0.472834470000000,  0.613128930000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 56    coordinates: [  0.731438930000000,  0.527165530000000,  0.113128930000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 57    coordinates: [  0.886871070000000,  0.768561070000000,  0.527165530000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 58    coordinates: [  0.527165530000000,  0.886871070000000,  0.768561070000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 59    coordinates: [  0.113128930000000,  0.731438930000000,  0.527165530000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 60    coordinates: [  0.972834470000000,  0.886871070000000,  0.231438930000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 61    coordinates: [  0.886871070000000,  0.231438930000000,  0.972834470000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 62    coordinates: [  0.472834470000000,  0.613128930000000,  0.768561070000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 63    coordinates: [  0.613128930000000,  0.768561070000000,  0.472834470000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 64    coordinates: [  0.527165530000000,  0.113128930000000,  0.731438930000000 ]    mass: 15.999400    reduced_to: 46supercell:  lattice:  - [     9.825585240000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.825585240000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.825585240000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.439189080000000,  0.439189080000000,  0.439189080000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.060810920000000,  0.560810920000000,  0.939189080000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.939189080000000,  0.060810920000000,  0.560810920000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.560810920000000,  0.939189080000000,  0.060810920000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.939189080000000,  0.939189080000000,  0.939189080000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.560810920000000,  0.060810920000000,  0.439189080000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.439189080000000,  0.560810920000000,  0.060810920000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 8    coordinates: [  0.060810920000000,  0.439189080000000,  0.560810920000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Sr # 9    coordinates: [  0.209149720000000,  0.209149720000000,  0.209149720000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.790850280000000,  0.290850280000000,  0.209149720000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.209149720000000,  0.790850280000000,  0.290850280000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.290850280000000,  0.209149720000000,  0.790850280000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 13    coordinates: [  0.709149720000000,  0.709149720000000,  0.709149720000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 14    coordinates: [  0.290850280000000,  0.790850280000000,  0.709149720000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 15    coordinates: [  0.709149720000000,  0.290850280000000,  0.790850280000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 16    coordinates: [  0.790850280000000,  0.709149720000000,  0.290850280000000 ]    mass: 87.620000    reduced_to: 12  - symbol: C  # 17    coordinates: [  0.250000000000000,  0.091675810000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 18    coordinates: [  0.750000000000000,  0.408324190000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 18  - symbol: C  # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.091675810000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 20    coordinates: [  0.091675810000000,  0.500000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 20  - symbol: C  # 21    coordinates: [  0.408324190000000,  0.500000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 21  - symbol: C  # 22    coordinates: [  0.500000000000000,  0.750000000000000,  0.408324190000000 ]    mass: 12.010700    reduced_to: 22  - symbol: C  # 23    coordinates: [  0.750000000000000,  0.591675810000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 24    coordinates: [  0.250000000000000,  0.908324190000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 18  - symbol: C  # 25    coordinates: [  0.000000000000000,  0.750000000000000,  0.591675810000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 26    coordinates: [  0.591675810000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 20  - symbol: C  # 27    coordinates: [  0.908324190000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 21  - symbol: C  # 28    coordinates: [  0.000000000000000,  0.250000000000000,  0.908324190000000 ]    mass: 12.010700    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.224540020000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.275459980000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.250000000000000,  0.224540020000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.224540020000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.275459980000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.750000000000000,  0.275459980000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.268561070000000,  0.027165530000000,  0.386871070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.731438930000000,  0.472834470000000,  0.386871070000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.268561070000000,  0.972834470000000,  0.113128930000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.231438930000000,  0.027165530000000,  0.613128930000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.386871070000000,  0.268561070000000,  0.027165530000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.027165530000000,  0.386871070000000,  0.268561070000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.613128930000000,  0.231438930000000,  0.027165530000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.472834470000000,  0.386871070000000,  0.731438930000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.386871070000000,  0.731438930000000,  0.472834470000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.972834470000000,  0.113128930000000,  0.268561070000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.113128930000000,  0.268561070000000,  0.972834470000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.027165530000000,  0.613128930000000,  0.231438930000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.750000000000000,  0.724540020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - 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