# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/702fd426-9b3a-4e0e-aa0e-fa8d334719fd/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 SrC2 / I4/mmm (139) / materials id 2630](https://mdr.nims.go.jp/datasets/15a7bba5-5ae3-4dee-a26c-01da709669e8)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.027827794999999,     2.027827794999999,     3.377453960000000 ] # a  - [     2.027827794999999,    -2.027827794999999,     3.377453960000000 ] # b  - [     2.027827794999999,     2.027827794999999,    -3.377453960000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.593450510000000,  0.593450510000000,  0.000000000000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.406549490000000,  0.406549490000000,  0.000000000000000 ]    mass: 12.010700  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.246569260581617,     0.148040508004438 ] # a*  - [     0.246569260581617,     0.000000000000000,     0.148040508004438 ] # b*  - [     0.246569260581617,     0.246569260581617,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.055655590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.055655590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.754907920000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.093450510000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.406549490000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.593450510000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.906549490000000 ]    mass: 12.010700    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5supercell:  lattice:  - [    12.166966769999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.166966769999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.509815840000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.046725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.046725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.046725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.046725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.046725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.046725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.046725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.046725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.046725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.546725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.546725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.546725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.546725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.546725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.546725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.546725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.546725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.546725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.203274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.203274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.203274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.203274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.203274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.203274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.203274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.203274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.203274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.703274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.703274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.703274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.703274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.703274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.703274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.703274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.703274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.703274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.296725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.296725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.296725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.296725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.296725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.296725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.296725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.296725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.296725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.796725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.796725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.796725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.796725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.796725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.796725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.796725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.796725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.796725255000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.453274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.453274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.453274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.453274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.453274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.453274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.453274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.453274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.453274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.953274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.953274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.953274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.953274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.953274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.953274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.953274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.953274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.953274745000000 ]    mass: 12.010700    reduced_to: 19  - symbol: Sr # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 87.620000    reduced_to: 73born_effective_charge:- # 1 (C)  - [ -1.207697490000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.207697490000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.081090590000000 ]- # 2 (C)  - [ -1.207697490000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.207697490000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.081090590000000 ]- # 3 (Sr)  - [  2.415394980000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.415394980000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.162181180000000 ]dielectric_constant:  - [  3.461289730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.461289730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.278182790000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0193870400000000,  0.0000000000000000, -0.0363572000000000 ]  - [   0.0020079700000000,  0.0000000000000000, -0.0338258700000000 ]  - [   0.0019930300000000,  0.0000000000000000, -0.0330557000000000 ]  - [  -0.0009010400000000, -0.0000037300000000, -0.0334379500000000 ]  - [   0.0007395600000000,  0.0005941900000000, -0.0334953200000000 ]  - [   0.0007365900000000, -0.0005895000000000, -0.0333827100000000 ]  - [  -0.0009010400000000,  0.0000037300000000, -0.0334379500000000 ]  - [   0.0007395600000000, -0.0005941900000000, -0.0334953200000000 ]  - [   0.0007365900000000,  0.0005895000000000, -0.0333827100000000 ]  - [  -0.0013827700000000,  0.0000000000000000, -0.0334309200000000 ]  - [  -0.0000546900000000,  0.0000000000000000, -0.0333102800000000 ]  - 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