# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be4551fb-721e-4c2c-a703-c0c946f8739c/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 Sr(ScS2)2 / Pnma (62) / materials id 17678](https://mdr.nims.go.jp/datasets/42b7ac43-245e-406e-b7c0-422c35f5b7b1)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.531891370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.758529780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.551871100000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.086144990000000,  0.250000000000000,  0.923827190000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.913855010000000,  0.750000000000000,  0.076172810000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.586144990000000,  0.250000000000000,  0.576172810000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.413855010000000,  0.750000000000000,  0.423827190000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.973407270000000,  0.250000000000000,  0.284064160000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.026592730000000,  0.750000000000000,  0.715935840000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.473407270000000,  0.250000000000000,  0.215935840000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.526592730000000,  0.750000000000000,  0.784064160000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.375458670000000,  0.250000000000000,  0.973351790000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.624541330000000,  0.750000000000000,  0.026648210000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.875458670000000,  0.250000000000000,  0.526648210000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.124541330000000,  0.750000000000000,  0.473351790000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.204684000000000,  0.750000000000000,  0.160695430000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.795316000000000,  0.250000000000000,  0.839304570000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.704684000000000,  0.750000000000000,  0.339304570000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.295316000000000,  0.250000000000000,  0.660695430000000 ]    mass: 32.065000  - symbol: Sc # 17    coordinates: [  0.061368990000000,  0.250000000000000,  0.108898250000000 ]    mass: 44.955912  - symbol: Sc # 18    coordinates: [  0.938631010000000,  0.750000000000000,  0.891101750000000 ]    mass: 44.955912  - symbol: Sc # 19    coordinates: [  0.561368990000000,  0.250000000000000,  0.391101750000000 ]    mass: 44.955912  - symbol: Sc # 20    coordinates: [  0.438631010000000,  0.750000000000000,  0.608898250000000 ]    mass: 44.955912  - symbol: Sc # 21    coordinates: [  0.080134790000000,  0.250000000000000,  0.598402030000000 ]    mass: 44.955912  - symbol: Sc # 22    coordinates: [  0.919865210000000,  0.750000000000000,  0.401597970000000 ]    mass: 44.955912  - symbol: Sc # 23    coordinates: [  0.580134790000000,  0.250000000000000,  0.901597970000000 ]    mass: 44.955912  - symbol: Sc # 24    coordinates: [  0.419865210000000,  0.750000000000000,  0.098402030000000 ]    mass: 44.955912  - symbol: Sr # 25    coordinates: [  0.739592710000000,  0.250000000000000,  0.166574120000000 ]    mass: 87.620000  - symbol: Sr # 26    coordinates: [  0.260407290000000,  0.750000000000000,  0.833425880000000 ]    mass: 87.620000  - symbol: Sr # 27    coordinates: [  0.239592710000000,  0.250000000000000,  0.333425880000000 ]    mass: 87.620000  - symbol: Sr # 28    coordinates: [  0.760407290000000,  0.750000000000000,  0.666574120000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.086716044048202,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.266061481093280,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.073790548376748 ] # c*unit_cell:  lattice:  - [    11.531891370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.758529780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.551871100000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.086144990000000,  0.250000000000000,  0.923827190000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.913855010000000,  0.750000000000000,  0.076172810000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.586144990000000,  0.250000000000000,  0.576172810000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.413855010000000,  0.750000000000000,  0.423827190000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.973407270000000,  0.250000000000000,  0.284064160000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.026592730000000,  0.750000000000000,  0.715935840000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.473407270000000,  0.250000000000000,  0.215935840000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.526592730000000,  0.750000000000000,  0.784064160000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.375458670000000,  0.250000000000000,  0.973351790000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.624541330000000,  0.750000000000000,  0.026648210000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.875458670000000,  0.250000000000000,  0.526648210000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.124541330000000,  0.750000000000000,  0.473351790000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.204684000000000,  0.750000000000000,  0.160695430000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.795316000000000,  0.250000000000000,  0.839304570000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.704684000000000,  0.750000000000000,  0.339304570000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.295316000000000,  0.250000000000000,  0.660695430000000 ]    mass: 32.065000    reduced_to: 16  - symbol: Sc # 17    coordinates: [  0.061368990000000,  0.250000000000000,  0.108898250000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 18    coordinates: [  0.938631010000000,  0.750000000000000,  0.891101750000000 ]    mass: 44.955912    reduced_to: 18  - symbol: Sc # 19    coordinates: [  0.561368990000000,  0.250000000000000,  0.391101750000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 20    coordinates: [  0.438631010000000,  0.750000000000000,  0.608898250000000 ]    mass: 44.955912    reduced_to: 20  - symbol: Sc # 21    coordinates: [  0.080134790000000,  0.250000000000000,  0.598402030000000 ]    mass: 44.955912    reduced_to: 21  - symbol: Sc # 22    coordinates: [  0.919865210000000,  0.750000000000000,  0.401597970000000 ]    mass: 44.955912    reduced_to: 22  - symbol: Sc # 23    coordinates: [  0.580134790000000,  0.250000000000000,  0.901597970000000 ]    mass: 44.955912    reduced_to: 23  - symbol: Sc # 24    coordinates: [  0.419865210000000,  0.750000000000000,  0.098402030000000 ]    mass: 44.955912    reduced_to: 24  - symbol: Sr # 25    coordinates: [  0.739592710000000,  0.250000000000000,  0.166574120000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.260407290000000,  0.750000000000000,  0.833425880000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 27    coordinates: [  0.239592710000000,  0.250000000000000,  0.333425880000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 28    coordinates: [  0.760407290000000,  0.750000000000000,  0.666574120000000 ]    mass: 87.620000    reduced_to: 28supercell:  lattice:  - [    11.531891370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.034119120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.551871100000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.086144990000000,  0.062500000000000,  0.923827190000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.086144990000000,  0.312500000000000,  0.923827190000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.086144990000000,  0.562500000000000,  0.923827190000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.086144990000000,  0.812500000000000,  0.923827190000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.913855010000000,  0.187500000000000,  0.076172810000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.913855010000000,  0.437500000000000,  0.076172810000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.913855010000000,  0.687500000000000,  0.076172810000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.913855010000000,  0.937500000000000,  0.076172810000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.586144990000000,  0.062500000000000,  0.576172810000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.586144990000000,  0.312500000000000,  0.576172810000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.586144990000000,  0.562500000000000,  0.576172810000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.586144990000000,  0.812500000000000,  0.576172810000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.413855010000000,  0.187500000000000,  0.423827190000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.413855010000000,  0.437500000000000,  0.423827190000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.413855010000000,  0.687500000000000,  0.423827190000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.413855010000000,  0.937500000000000,  0.423827190000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.973407270000000,  0.062500000000000,  0.284064160000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.973407270000000,  0.312500000000000,  0.284064160000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.973407270000000,  0.562500000000000,  0.284064160000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.973407270000000,  0.812500000000000,  0.284064160000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.026592730000000,  0.187500000000000,  0.715935840000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.026592730000000,  0.437500000000000,  0.715935840000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.026592730000000,  0.687500000000000,  0.715935840000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.026592730000000,  0.937500000000000,  0.715935840000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.473407270000000,  0.062500000000000,  0.215935840000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.473407270000000,  0.312500000000000,  0.215935840000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.473407270000000,  0.562500000000000,  0.215935840000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.473407270000000,  0.812500000000000,  0.215935840000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.526592730000000,  0.187500000000000,  0.784064160000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.526592730000000,  0.437500000000000,  0.784064160000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.526592730000000,  0.687500000000000,  0.784064160000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.526592730000000,  0.937500000000000,  0.784064160000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.375458670000000,  0.062500000000000,  0.973351790000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.375458670000000,  0.312500000000000,  0.973351790000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.375458670000000,  0.562500000000000,  0.973351790000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.375458670000000,  0.812500000000000,  0.973351790000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.624541330000000,  0.187500000000000,  0.026648210000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.624541330000000,  0.437500000000000,  0.026648210000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.624541330000000,  0.687500000000000,  0.026648210000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.624541330000000,  0.937500000000000,  0.026648210000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.875458670000000,  0.062500000000000,  0.526648210000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.875458670000000,  0.312500000000000,  0.526648210000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.875458670000000,  0.562500000000000,  0.526648210000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.875458670000000,  0.812500000000000,  0.526648210000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.124541330000000,  0.187500000000000,  0.473351790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.124541330000000,  0.437500000000000,  0.473351790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.124541330000000,  0.687500000000000,  0.473351790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.124541330000000,  0.937500000000000,  0.473351790000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.204684000000000,  0.187500000000000,  0.160695430000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.204684000000000,  0.437500000000000,  0.160695430000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.204684000000000,  0.687500000000000,  0.160695430000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.204684000000000,  0.937500000000000,  0.160695430000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.795316000000000,  0.062500000000000,  0.839304570000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.795316000000000,  0.312500000000000,  0.839304570000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.795316000000000,  0.562500000000000,  0.839304570000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.795316000000000,  0.812500000000000,  0.839304570000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.704684000000000,  0.187500000000000,  0.339304570000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.704684000000000,  0.437500000000000,  0.339304570000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.704684000000000,  0.687500000000000,  0.339304570000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.704684000000000,  0.937500000000000,  0.339304570000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.295316000000000,  0.062500000000000,  0.660695430000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.295316000000000,  0.312500000000000,  0.660695430000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.295316000000000,  0.562500000000000,  0.660695430000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.295316000000000,  0.812500000000000,  0.660695430000000 ]    mass: 32.065000    reduced_to: 61  - symbol: Sc # 65    coordinates: [  0.061368990000000,  0.062500000000000,  0.108898250000000 ]    mass: 44.955912    reduced_to: 65  - symbol: Sc # 66    coordinates: [  0.061368990000000,  0.312500000000000,  0.108898250000000 ]    mass: 44.955912    reduced_to: 65  - symbol: Sc # 67    coordinates: [  0.061368990000000,  0.562500000000000,  0.108898250000000 ]    mass: 44.955912    reduced_to: 65  - symbol: Sc # 68    coordinates: [  0.061368990000000,  0.812500000000000,  0.108898250000000 ]    mass: 44.955912    reduced_to: 65  - symbol: Sc # 69    coordinates: [  0.938631010000000,  0.187500000000000,  0.891101750000000 ]    mass: 44.955912    reduced_to: 69  - symbol: Sc # 70    coordinates: [  0.938631010000000,  0.437500000000000,  0.891101750000000 ]    mass: 44.955912    reduced_to: 69  - symbol: Sc # 71    coordinates: [  0.938631010000000,  0.687500000000000,  0.891101750000000 ]    mass: 44.955912    reduced_to: 69  - symbol: Sc # 72    coordinates: [  0.938631010000000,  0.937500000000000,  0.891101750000000 ]    mass: 44.955912    reduced_to: 69  - symbol: Sc # 73    coordinates: [  0.561368990000000,  0.062500000000000,  0.391101750000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 74    coordinates: [  0.561368990000000,  0.312500000000000,  0.391101750000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 75    coordinates: [  0.561368990000000,  0.562500000000000,  0.391101750000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 76    coordinates: [  0.561368990000000,  0.812500000000000,  0.391101750000000 ]    mass: 44.955912    reduced_to: 73  - symbol: Sc # 77    coordinates: [  0.438631010000000,  0.187500000000000,  0.608898250000000 ]    mass: 44.955912    reduced_to: 77  - symbol: Sc # 78    coordinates: [  0.438631010000000,  0.437500000000000,  0.608898250000000 ]    mass: 44.955912    reduced_to: 77  - symbol: Sc # 79    coordinates: [  0.438631010000000,  0.687500000000000,  0.608898250000000 ]    mass: 44.955912    reduced_to: 77  - symbol: Sc # 80    coordinates: [  0.438631010000000,  0.937500000000000,  0.608898250000000 ]    mass: 44.955912    reduced_to: 77  - symbol: Sc # 81    coordinates: [  0.080134790000000,  0.062500000000000,  0.598402030000000 ]    mass: 44.955912    reduced_to: 81  - symbol: Sc # 82    coordinates: [  0.080134790000000,  0.312500000000000,  0.598402030000000 ]    mass: 44.955912    reduced_to: 81  - symbol: Sc # 83    coordinates: [  0.080134790000000,  0.562500000000000,  0.598402030000000 ]    mass: 44.955912    reduced_to: 81  - symbol: Sc # 84    coordinates: [  0.080134790000000,  0.812500000000000,  0.598402030000000 ]    mass: 44.955912    reduced_to: 81  - symbol: Sc # 85    coordinates: [  0.919865210000000,  0.187500000000000,  0.401597970000000 ]    mass: 44.955912    reduced_to: 85  - symbol: Sc # 86    coordinates: [  0.919865210000000,  0.437500000000000,  0.401597970000000 ]    mass: 44.955912    reduced_to: 85  - symbol: Sc # 87    coordinates: [  0.919865210000000,  0.687500000000000,  0.401597970000000 ]    mass: 44.955912    reduced_to: 85  - symbol: Sc # 88    coordinates: [  0.919865210000000,  0.937500000000000,  0.401597970000000 ]    mass: 44.955912    reduced_to: 85  - symbol: Sc # 89    coordinates: [  0.580134790000000,  0.062500000000000,  0.901597970000000 ]    mass: 44.955912    reduced_to: 89  - symbol: Sc # 90    coordinates: [  0.580134790000000,  0.312500000000000,  0.901597970000000 ]    mass: 44.955912    reduced_to: 89  - symbol: Sc # 91    coordinates: [  0.580134790000000,  0.562500000000000,  0.901597970000000 ]    mass: 44.955912    reduced_to: 89  - symbol: Sc # 92    coordinates: [  0.580134790000000,  0.812500000000000,  0.901597970000000 ]    mass: 44.955912    reduced_to: 89  - symbol: Sc # 93    coordinates: [  0.419865210000000,  0.187500000000000,  0.098402030000000 ]    mass: 44.955912    reduced_to: 93  - symbol: Sc # 94    coordinates: [  0.419865210000000,  0.437500000000000,  0.098402030000000 ]    mass: 44.955912    reduced_to: 93  - symbol: Sc # 95    coordinates: [  0.419865210000000,  0.687500000000000,  0.098402030000000 ]    mass: 44.955912    reduced_to: 93  - symbol: Sc # 96    coordinates: [  0.419865210000000,  0.937500000000000,  0.098402030000000 ]    mass: 44.955912    reduced_to: 93  - symbol: Sr # 97    coordinates: [  0.739592710000000,  0.062500000000000,  0.166574120000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 98    coordinates: [  0.739592710000000,  0.312500000000000,  0.166574120000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 99    coordinates: [  0.739592710000000,  0.562500000000000,  0.166574120000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 100    coordinates: [  0.739592710000000,  0.812500000000000,  0.166574120000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 101    coordinates: [  0.260407290000000,  0.187500000000000,  0.833425880000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 102    coordinates: [  0.260407290000000,  0.437500000000000,  0.833425880000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 103    coordinates: [  0.260407290000000,  0.687500000000000,  0.833425880000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 104    coordinates: [  0.260407290000000,  0.937500000000000,  0.833425880000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 105    coordinates: [  0.239592710000000,  0.062500000000000,  0.333425880000000 ]    mass: 87.620000    reduced_to: 105  - symbol: Sr # 106    coordinates: [  0.239592710000000,  0.312500000000000,  0.333425880000000 ]    mass: 87.620000    reduced_to: 105  - symbol: Sr # 107    coordinates: [  0.239592710000000,  0.562500000000000,  0.333425880000000 ]    mass: 87.620000    reduced_to: 105  - symbol: Sr # 108    coordinates: [  0.239592710000000,  0.812500000000000,  0.333425880000000 ]    mass: 87.620000    reduced_to: 105  - symbol: Sr # 109    coordinates: [  0.760407290000000,  0.187500000000000,  0.666574120000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 110    coordinates: [  0.760407290000000,  0.437500000000000,  0.666574120000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 111    coordinates: [  0.760407290000000,  0.687500000000000,  0.666574120000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 112    coordinates: [  0.760407290000000,  0.937500000000000,  0.666574120000000 ]    mass: 87.620000    reduced_to: 109born_effective_charge:- # 1 (S)  - [ -2.254286360000000,  0.000000000000000,  0.050484340000000 ]  - [  0.000000000000000, -2.962022860000000,  0.000000000000000 ]  - [ -0.138414350000000,  0.000000000000000, -2.578342260000000 ]- # 2 (S)  - [ -2.254286360000000,  0.000000000000000,  0.050484340000000 ]  - [  0.000000000000000, -2.962022860000000,  0.000000000000000 ]  - [ -0.138414350000000,  0.000000000000000, -2.578342260000000 ]- # 3 (S)  - [ -2.254286360000000,  0.000000000000000, -0.050484340000000 ]  - [  0.000000000000000, -2.962022860000000,  0.000000000000000 ]  - [  0.138414350000000,  0.000000000000000, -2.578342260000000 ]- # 4 (S)  - [ -2.254286360000000,  0.000000000000000, -0.050484340000000 ]  - [  0.000000000000000, -2.962022860000000,  0.000000000000000 ]  - [  0.138414350000000,  0.000000000000000, -2.578342260000000 ]- # 5 (S)  - [ -1.951699970000000,  0.000000000000000,  0.567399060000000 ]  - [  0.000000000000000, -2.790420590000000,  0.000000000000000 ]  - [  0.731798280000000,  0.000000000000000, -3.592791300000000 ]- # 6 (S)  - [ -1.951699970000000,  0.000000000000000,  0.567399060000000 ]  - [  0.000000000000000, -2.790420590000000,  0.000000000000000 ]  - [  0.731798280000000,  0.000000000000000, -3.592791300000000 ]- # 7 (S)  - [ -1.951699970000000,  0.000000000000000, -0.567399060000000 ]  - [  0.000000000000000, -2.790420590000000,  0.000000000000000 ]  - [ -0.731798280000000,  0.000000000000000, -3.592791300000000 ]- # 8 (S)  - [ -1.951699970000000,  0.000000000000000, -0.567399060000000 ]  - [  0.000000000000000, -2.790420590000000,  0.000000000000000 ]  - [ -0.731798280000000,  0.000000000000000, -3.592791300000000 ]- # 9 (S)  - [ -2.144942800000000,  0.000000000000000, -0.086550520000000 ]  - [  0.000000000000000, -3.043811490000000,  0.000000000000000 ]  - [  0.014695950000000,  0.000000000000000, -2.754249510000000 ]- # 10 (S)  - [ -2.144942800000000,  0.000000000000000, -0.086550520000000 ]  - [  0.000000000000000, -3.043811490000000,  0.000000000000000 ]  - [  0.014695950000000,  0.000000000000000, -2.754249510000000 ]- # 11 (S)  - [ -2.144942800000000,  0.000000000000000,  0.086550520000000 ]  - [  0.000000000000000, -3.043811490000000,  0.000000000000000 ]  - [ -0.014695950000000,  0.000000000000000, -2.754249510000000 ]- # 12 (S)  - [ -2.144942800000000,  0.000000000000000,  0.086550520000000 ]  - [  0.000000000000000, -3.043811490000000,  0.000000000000000 ]  - [ -0.014695950000000,  0.000000000000000, -2.754249510000000 ]- # 13 (S)  - [ -3.240853220000000,  0.000000000000000, -0.088131700000000 ]  - [  0.000000000000000, -3.068398380000000,  0.000000000000000 ]  - [ -0.106436390000000,  0.000000000000000, -2.046228850000000 ]- # 14 (S)  - [ -3.240853220000001,  0.000000000000000, -0.088131700000000 ]  - [  0.000000000000000, -3.068398380000000,  0.000000000000000 ]  - [ -0.106436390000000,  0.000000000000000, -2.046228850000000 ]- # 15 (S)  - [ -3.240853220000001,  0.000000000000000,  0.088131700000000 ]  - [  0.000000000000000, -3.068398380000000,  0.000000000000000 ]  - [  0.106436390000000,  0.000000000000000, -2.046228850000000 ]- # 16 (S)  - [ -3.240853220000001,  0.000000000000000,  0.088131700000000 ]  - [  0.000000000000000, -3.068398380000000,  0.000000000000000 ]  - [  0.106436390000000,  0.000000000000000, -2.046228850000000 ]- # 17 (Sc)  - [  3.205524330000000,  0.000000000000000,  0.243570920000000 ]  - [  0.000000000000000,  4.638068090000000,  0.000000000000000 ]  - [  0.067029080000000,  0.000000000000000,  4.484861690000000 ]- # 18 (Sc)  - [  3.205524330000001,  0.000000000000000,  0.243570920000000 ]  - [  0.000000000000000,  4.638068090000000,  0.000000000000000 ]  - [  0.067029080000000,  0.000000000000000,  4.484861690000000 ]- # 19 (Sc)  - [  3.205524330000001,  0.000000000000000, -0.243570920000000 ]  - [  0.000000000000000,  4.638068090000000,  0.000000000000000 ]  - [ -0.067029080000000,  0.000000000000000,  4.484861690000000 ]- # 20 (Sc)  - [  3.205524330000001,  0.000000000000000, -0.243570920000000 ]  - [  0.000000000000000,  4.638068090000000,  0.000000000000000 ]  - [ -0.067029080000000,  0.000000000000000,  4.484861690000000 ]- # 21 (Sc)  - [  3.488276990000001,  0.000000000000000,  0.531465040000000 ]  - [  0.000000000000000,  4.868308810000000,  0.000000000000000 ]  - [  0.333164070000000,  0.000000000000000,  3.713468760000000 ]- # 22 (Sc)  - [  3.488276990000001,  0.000000000000000,  0.531465040000000 ]  - [  0.000000000000000,  4.868308810000000,  0.000000000000000 ]  - [  0.333164070000000,  0.000000000000000,  3.713468760000000 ]- # 23 (Sc)  - [  3.488276990000001,  0.000000000000000, -0.531465040000000 ]  - [  0.000000000000000,  4.868308810000000,  0.000000000000000 ]  - [ -0.333164070000000,  0.000000000000000,  3.713468760000000 ]- # 24 (Sc)  - [  3.488276990000001,  0.000000000000000, -0.531465040000000 ]  - [  0.000000000000000,  4.868308810000000,  0.000000000000000 ]  - [ -0.333164070000000,  0.000000000000000,  3.713468760000000 ]- # 25 (Sr)  - [  2.897981050000000,  0.000000000000000, -0.033031420000000 ]  - [  0.000000000000000,  2.358276410000000,  0.000000000000000 ]  - [  0.176369300000000,  0.000000000000000,  2.773281460000000 ]- # 26 (Sr)  - [  2.897981050000000,  0.000000000000000, -0.033031420000000 ]  - [  0.000000000000000,  2.358276410000000,  0.000000000000000 ]  - [  0.176369300000000,  0.000000000000000,  2.773281460000000 ]- # 27 (Sr)  - [  2.897981050000000,  0.000000000000000,  0.033031420000000 ]  - [  0.000000000000000,  2.358276410000000,  0.000000000000000 ]  - [ -0.176369300000000,  0.000000000000000,  2.773281460000000 ]- # 28 (Sr)  - [  2.897981050000000,  0.000000000000000,  0.033031420000000 ]  - [  0.000000000000000,  2.358276410000000,  0.000000000000000 ]  - [ -0.176369300000000,  0.000000000000000,  2.773281460000000 ]dielectric_constant:  - [  7.177430100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.401977300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.878326440000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0701583200000000,  0.0000000000000000,  0.0077624600000000 ]  - [  -0.0014896500000000,  0.0000154800000000, -0.0012125500000000 ]  - [   0.0003294600000000,  0.0000000000000000, -0.0010524000000000 ]  - [  -0.0014896500000000, -0.0000154800000000, -0.0012125500000000 ]  - [   0.0016311900000000, -0.0040197400000000, -0.0033864800000000 ]  - [  -0.0006617700000000, -0.0001285300000000,  0.0010616300000000 ]  - [  -0.0006617700000000,  0.0001285300000000,  0.0010616300000000 ]  - [   0.0016311900000000,  0.0040197400000000, -0.0033864800000000 ]  - [   0.0009540600000000,  0.0000000000000000,  0.0011796500000000 ]  - [   0.0008447600000000,  0.0001170100000000,  0.0011271000000000 ]  - [   0.0007010200000000,  0.0000000000000000,  0.0011148700000000 ]  - [   0.0008447600000000, -0.0001170100000000,  0.0011271000000000 ]  - [  -0.0004346800000000,  0.0000930500000000, -0.0011129400000000 ]  - [  -0.0005159900000000,  0.0000724300000000, -0.0010593000000000 ]  - [  -0.0005159900000000, -0.0000724300000000, -0.0010593000000000 ]  - [  -0.0004346800000000, -0.0000930500000000, -0.0011129400000000 ]  - [  -0.0001911200000000,  0.0000000000000000,  0.0053000400000000 ]  - [  -0.0005170800000000, -0.0001325000000000,  0.0042769600000000 ]  - [  -0.0002827100000000,  0.0000000000000000,  0.0047162300000000 ]  - [  -0.0005170800000000,  0.0001325000000000,  0.0042769600000000 ]  - [  -0.0015728200000000,  0.0000352700000000, -0.0029306400000000 ]  - [   0.0000953300000000, -0.0000065700000000, -0.0045914500000000 ]  - [   0.0000953300000000,  0.0000065700000000, -0.0045914500000000 ]  - [  -0.0015728200000000, -0.0000352700000000, -0.0029306400000000 ]  - [   0.0001069300000000,  0.0000000000000000, -0.0040975400000000 ]  - [   0.0000086700000000,  0.0003594400000000, -0.0044158900000000 ]  - [  -0.0002271600000000,  0.0000000000000000, -0.0046763900000000 ]  - [   0.0000086700000000, -0.0003594400000000, -0.0044158900000000 ]  - [   0.0015404500000000,  0.0000320800000000,  0.0046887300000000 ]  - [   0.0006111100000000, -0.0000396600000000,  0.0048084300000000 ]  - [   0.0006111100000000,  0.0000396600000000,  0.0048084300000000 ]  - [   0.0015404500000000, -0.0000320800000000,  0.0046887300000000 ]  - [   0.0130466300000000,  0.0000000000000000, -0.0004353200000000 ]  - [   0.0034220700000000,  0.0007741400000000, -0.0028517200000000 ]  - [   0.0029791400000000,  0.0000000000000000, -0.0032900700000000 ]  - [   0.0034220700000000, -0.0007741400000000, -0.0028517200000000 ]  - [  -0.0020219800000000,  0.0005229200000000,  0.0032194400000000 ]  - [  -0.0027215900000000,  0.0000453800000000,  0.0031679400000000 ]  - [  -0.0027215900000000, -0.0000453800000000,  0.0031679400000000 ]  - [  -0.0020219800000000, -0.0005229200000000,  0.0032194400000000 ]  - [   0.0027459400000000,  0.0000000000000000,  0.0033289600000000 ]  - [   0.0029119600000000,  0.0000329400000000,  0.0032081100000000 ]  - [   0.0028440300000000,  0.0000000000000000,  0.0032186700000000 ]  - [   0.0029119600000000, -0.0000329400000000,  0.0032081100000000 ]  - [  -0.0031143900000000,  0.0001332200000000, -0.0029577100000000 ]  - [  -0.0031549300000000,  0.0000100600000000, -0.0032013600000000 ]  - [  -0.0031549300000000, -0.0000100600000000, -0.0032013600000000 ]  - [  -0.0031143900000000, -0.0001332200000000, -0.0029577100000000 ]  - [   0.0030563800000000,  0.0007208500000000,  0.0061886100000000 ]  - [   0.0030248300000000,  0.0000067900000000,  0.0049150700000000 ]  - [   0.0030248300000000, -0.0000067900000000,  0.0049150700000000 ]  - [   0.0030563800000000, -0.0007208500000000,  0.0061886100000000 ]  - [   0.0055144700000000,  0.0000000000000000, -0.0019984400000000 ]  - [  -0.0005754600000000, -0.0026252200000000, -0.0038904000000000 ]  - [  -0.0033119900000000,  0.0000000000000000, -0.0050882200000000 ]  - [  -0.0005754600000000,  0.0026252200000000, -0.0038904000000000 ]  - [   0.0035698600000000,  0.0000211200000000, -0.0051584300000000 ]  - [   0.0034001100000000, -0.0000076600000000, -0.0050710900000000 ]  - [   0.0034001100000000,  0.0000076600000000, -0.0050710900000000 ]  - [   0.0035698600000000, -0.0000211200000000, -0.0051584300000000 ]  - [  -0.0027458700000000,  0.0000000000000000,  0.0035124300000000 ]  - [  -0.0032146600000000,  0.0006643300000000,  0.0041618800000000 ]  - [  -0.0033189200000000,  0.0000000000000000,  0.0050351100000000 ]  - [  -0.0032146600000000, -0.0006643300000000,  0.0041618800000000 ]  - [   0.0075800200000000,  0.0000000000000000, -0.0151055100000000 ]  - [   0.0040018900000000,  0.0003633300000000, -0.0074644400000000 ]  - [   0.0025609200000000,  0.0000000000000000, -0.0075651700000000 ]  - [   0.0040018900000000, -0.0003633300000000, -0.0074644400000000 ]  - [   0.0145457600000000, -0.0106391800000000,  0.0082427200000000 ]  - [  -0.0015847200000000,  0.0005323600000000,  0.0079293000000000 ]  - [  -0.0015847200000000, -0.0005323600000000,  0.0079293000000000 ]  - [   0.0145457600000000,  0.0106391800000000,  0.0082427200000000 ]  - [   0.0020104300000000,  0.0000000000000000,  0.0073899300000000 ]  - [   0.0021426600000000, -0.0000435500000000,  0.0075089900000000 ]  - [   0.0022677400000000,  0.0000000000000000,  0.0076304200000000 ]  - [   0.0021426600000000,  0.0000435500000000,  0.0075089900000000 ]  - [  -0.0030929700000000, -0.0003923800000000, -0.0074534000000000 ]  - [  -0.0026442200000000, -0.0003102000000000, -0.0077185500000000 ]  - [  -0.0026442200000000,  0.0003102000000000, -0.0077185500000000 ]  - [  -0.0030929700000000,  0.0003923800000000, -0.0074534000000000 ]  - [   0.0035394200000000,  0.0000000000000000,  0.0055127000000000 ]  - [   0.0031013400000000, -0.0000648900000000,  0.0054923000000000 ]  - [   0.0028006800000000,  0.0000000000000000,  0.0054286900000000 ]  - [   0.0031013400000000,  0.0000648900000000,  0.0054923000000000 ]  - [  -0.0027014700000000, -0.0001405600000000, -0.0053109100000000 ]  - [  -0.0027063800000000,  0.0001512500000000, -0.0053843400000000 ]  - [  -0.0027063800000000, -0.0001512500000000, -0.0053843400000000 ]  - [  -0.0027014700000000,  0.0001405600000000, -0.0053109100000000 ]  - [  -0.0017740200000000,  0.0000000000000000, -0.0032982900000000 ]  - [   0.0012753100000000, -0.0003446100000000, -0.0048981300000000 ]  - [   0.0024392400000000,  0.0000000000000000, -0.0053773500000000 ]  - [   0.0012753100000000,  0.0003446100000000, -0.0048981300000000 ]  - [  -0.0033902700000000, -0.0017846700000000,  0.0039425100000000 ]  - [  -0.0026689500000000, -0.0004259900000000,  0.0053614100000000 ]  - [  -0.0026689500000000,  0.0004259900000000,  0.0053614100000000 ]  - [  -0.0033902700000000,  0.0017846700000000,  0.0039425100000000 ]  - [  -0.0014736100000000,  0.0000000000000000,  0.0013533000000000 ]  - [  -0.0010364000000000,  0.0002748900000000,  0.0011134400000000 ]  - [  -0.0005220900000000,  0.0000000000000000,  0.0010280100000000 ]  - [  -0.0010364000000000, -0.0002748900000000,  0.0011134400000000 ]  - [   0.0057787700000000,  0.0034593400000000, -0.0032820200000000 ]  - [   0.0005631600000000, -0.0003266600000000, -0.0009933200000000 ]  - [   0.0005631600000000,  0.0003266600000000, -0.0009933200000000 ]  - [   0.0057787700000000, -0.0034593400000000, -0.0032820200000000 ]  - [  -0.0001576400000000,  0.0000000000000000, -0.0012743700000000 ]  - 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