# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af5629d1-9cbb-42f5-8019-28d422dbf73b/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 NaSr3LaTi5O15 / I-42m (121) / materials id 40830](https://mdr.nims.go.jp/datasets/c6b31d63-72ae-4a93-bde7-c5b1a682c63b)

## 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: "I-42m"  number: 121  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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.732653410000000,     2.732653410000000,    19.538976014999999 ] # a  - [     2.732653410000000,    -2.732653410000000,    19.538976014999999 ] # b  - [     2.732653410000000,     2.732653410000000,   -19.538976014999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.700443620000000,  0.700443620000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.299556380000000,  0.299556380000000,  0.000000000000000 ]    mass: 138.905470  - symbol: Na # 3    coordinates: [  0.200155730000000,  0.200155730000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.799844270000000,  0.799844270000000,  0.000000000000000 ]    mass: 22.989769  - symbol: O  # 5    coordinates: [  0.700464000000000,  0.200464000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.454277980000000,  0.047128280000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.952871720000000,  0.952871720000000,  0.407149700000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.299536000000000,  0.799536000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.200464000000000,  0.700464000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.068613540000000,  0.630107300000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.545722020000000,  0.545722020000000,  0.592850300000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.556779260000000,  0.556779260000000,  0.416637000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.047128280000000,  0.454277980000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.899418700000000,  0.399418700000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.799536000000000,  0.299536000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.672580910000000,  0.227280610000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.140142260000000,  0.140142260000000,  0.583363000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.172020900000000,  0.172020900000000,  0.444899780000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.630107300000000,  0.068613540000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.399418700000000,  0.899418700000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.272878880000000,  0.827979100000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.727121120000000,  0.727121120000000,  0.555100220000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.772719390000000,  0.772719390000000,  0.445300300000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.227280610000000,  0.672580910000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.100581300000000,  0.600581300000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.859857740000000,  0.443220740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.327419090000000,  0.327419090000000,  0.554699700000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.369892700000000,  0.369892700000000,  0.438506240000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.827979100000000,  0.272878880000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.600581300000000,  0.100581300000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.931386460000000,  0.931386460000000,  0.561493760000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.443220740000000,  0.859857740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Sr # 35    coordinates: [  0.399873800000000,  0.399873800000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 37    coordinates: [  0.899350360000000,  0.899350360000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 38    coordinates: [  0.600126200000000,  0.600126200000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 40    coordinates: [  0.100649640000000,  0.100649640000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Ti # 41    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 42    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 43    coordinates: [  0.949726440000000,  0.449726440000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 44    coordinates: [  0.849057790000000,  0.349057790000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 45    coordinates: [  0.550273560000000,  0.050273560000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 46    coordinates: [  0.449726440000000,  0.949726440000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 47    coordinates: [  0.349057790000000,  0.849057790000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 48    coordinates: [  0.150942210000000,  0.650942210000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 49    coordinates: [  0.050273560000000,  0.550273560000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 50    coordinates: [  0.650942210000000,  0.150942210000000,  0.500000000000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.182972344085158,     0.025589877361851 ] # a*  - [     0.182972344085158,     0.000000000000000,     0.025589877361851 ] # b*  - [     0.182972344085158,     0.182972344085158,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.465306820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.465306820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    39.077952029999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.200443620000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.299556380000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.700443620000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.799556380000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.200155730000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.299844270000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.700155730000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.799844270000000 ]    mass: 22.989769    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.200464000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.796425150000000,  0.203574850000000,  0.250703130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.703574850000000,  0.703574850000000,  0.249296870000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.299536000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.200464000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.280746880000000,  0.719253120000000,  0.349360420000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.296425150000000,  0.296425150000000,  0.249296870000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.208318500000000,  0.208318500000000,  0.348460760000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.203574850000000,  0.796425150000000,  0.250703130000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.399418700000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.299536000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.777349850000000,  0.222650150000000,  0.449930760000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.791681500000000,  0.791681500000000,  0.348460760000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.722449890000000,  0.722449890000000,  0.449571010000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.719253120000000,  0.280746880000000,  0.349360420000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.399418700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.277550110000000,  0.722449890000000,  0.550428990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.277550110000000,  0.277550110000000,  0.449571010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.222650150000000,  0.222650150000000,  0.550069240000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.222650150000000,  0.777349850000000,  0.449930760000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.600581300000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.291681500000000,  0.708318500000000,  0.151539240000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.777349850000000,  0.777349850000000,  0.550069240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.219253120000000,  0.219253120000000,  0.150639580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.722449890000000,  0.277550110000000,  0.550428990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.600581300000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.780746880000000,  0.780746880000000,  0.150639580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.708318500000000,  0.291681500000000,  0.151539240000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.700464000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.296425150000000,  0.703574850000000,  0.750703130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 41    coordinates: [  0.203574850000000,  0.203574850000000,  0.749296870000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.799536000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.700464000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 44    coordinates: [  0.780746880000000,  0.219253120000000,  0.849360420000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 45    coordinates: [  0.796425150000000,  0.796425150000000,  0.749296870000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 46    coordinates: [  0.708318500000000,  0.708318500000000,  0.848460760000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 47    coordinates: [  0.703574850000000,  0.296425150000000,  0.750703130000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.899418700000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.799536000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 50    coordinates: [  0.277349850000000,  0.722650150000000,  0.949930760000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 51    coordinates: [  0.291681500000000,  0.291681500000000,  0.848460760000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 52    coordinates: [  0.222449890000000,  0.222449890000000,  0.949571010000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 53    coordinates: [  0.219253120000000,  0.780746880000000,  0.849360420000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.899418700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.777550110000000,  0.222449890000000,  0.050428990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 57    coordinates: [  0.777550110000000,  0.777550110000000,  0.949571010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 58    coordinates: [  0.722650150000000,  0.722650150000000,  0.050069240000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 59    coordinates: [  0.722650150000000,  0.277349850000000,  0.949930760000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.100581300000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 61    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 62    coordinates: [  0.791681500000000,  0.208318500000000,  0.651539240000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 63    coordinates: [  0.277349850000000,  0.277349850000000,  0.050069240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 64    coordinates: [  0.719253120000000,  0.719253120000000,  0.650639580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 65    coordinates: [  0.222449890000000,  0.777550110000000,  0.050428990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.500000000000000,  0.100581300000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 67    coordinates: [  0.280746880000000,  0.280746880000000,  0.650639580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 68    coordinates: [  0.208318500000000,  0.791681500000000,  0.651539240000000 ]    mass: 15.999400    reduced_to: 38  - symbol: Sr # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.399873800000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 70    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 70  - symbol: Sr # 71    coordinates: [  0.500000000000000,  0.500000000000000,  0.399350360000000 ]    mass: 87.620000    reduced_to: 71  - symbol: Sr # 72    coordinates: [  0.000000000000000,  0.000000000000000,  0.600126200000000 ]    mass: 87.620000    reduced_to: 72  - symbol: Sr # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 74    coordinates: [  0.500000000000000,  0.500000000000000,  0.600649640000000 ]    mass: 87.620000    reduced_to: 74  - symbol: Sr # 75    coordinates: [  0.500000000000000,  0.500000000000000,  0.899873800000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 70  - symbol: Sr # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.899350360000000 ]    mass: 87.620000    reduced_to: 71  - symbol: Sr # 78    coordinates: [  0.500000000000000,  0.500000000000000,  0.100126200000000 ]    mass: 87.620000    reduced_to: 72  - symbol: Sr # 79    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.100649640000000 ]    mass: 87.620000    reduced_to: 74  - symbol: Ti # 81    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 81  - symbol: Ti # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.449726440000000 ]    mass: 47.867000    reduced_to: 83  - symbol: Ti # 84    coordinates: [  0.000000000000000,  0.500000000000000,  0.349057790000000 ]    mass: 47.867000    reduced_to: 84  - symbol: Ti # 85    coordinates: [  0.500000000000000,  0.000000000000000,  0.550273560000000 ]    mass: 47.867000    reduced_to: 85  - symbol: Ti # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.449726440000000 ]    mass: 47.867000    reduced_to: 86  - symbol: Ti # 87    coordinates: [  0.500000000000000,  0.000000000000000,  0.349057790000000 ]    mass: 47.867000    reduced_to: 87  - symbol: Ti # 88    coordinates: [  0.500000000000000,  0.000000000000000,  0.150942210000000 ]    mass: 47.867000    reduced_to: 88  - symbol: Ti # 89    coordinates: [  0.000000000000000,  0.500000000000000,  0.550273560000000 ]    mass: 47.867000    reduced_to: 89  - symbol: Ti # 90    coordinates: [  0.000000000000000,  0.500000000000000,  0.150942210000000 ]    mass: 47.867000    reduced_to: 90  - symbol: Ti # 91    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 81  - symbol: Ti # 92    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 93    coordinates: [  0.500000000000000,  0.000000000000000,  0.949726440000000 ]    mass: 47.867000    reduced_to: 83  - symbol: Ti # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.849057790000000 ]    mass: 47.867000    reduced_to: 84  - symbol: Ti # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.050273560000000 ]    mass: 47.867000    reduced_to: 85  - symbol: Ti # 96    coordinates: [  0.000000000000000,  0.500000000000000,  0.949726440000000 ]    mass: 47.867000    reduced_to: 86  - symbol: Ti # 97    coordinates: [  0.000000000000000,  0.500000000000000,  0.849057790000000 ]    mass: 47.867000    reduced_to: 87  - symbol: Ti # 98    coordinates: [  0.000000000000000,  0.500000000000000,  0.650942210000000 ]    mass: 47.867000    reduced_to: 88  - symbol: Ti # 99    coordinates: [  0.500000000000000,  0.000000000000000,  0.050273560000000 ]    mass: 47.867000    reduced_to: 89  - symbol: Ti # 100    coordinates: [  0.500000000000000,  0.000000000000000,  0.650942210000000 ]    mass: 47.867000    reduced_to: 90supercell:  lattice:  - [     5.465306820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.465306820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    39.077952029999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.200443620000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.299556380000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.700443620000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.799556380000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.200155730000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.299844270000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.700155730000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.799844270000000 ]    mass: 22.989769    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.200464000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.796425150000000,  0.203574850000000,  0.250703130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.703574850000000,  0.703574850000000,  0.249296870000000 ]    mass: 15.999400    reduced_to: 11  - 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symbol: O  # 20    coordinates: [  0.777349850000000,  0.222650150000000,  0.449930760000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.791681500000000,  0.791681500000000,  0.348460760000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.722449890000000,  0.722449890000000,  0.449571010000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.719253120000000,  0.280746880000000,  0.349360420000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.399418700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.277550110000000,  0.722449890000000,  0.550428990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.277550110000000,  0.277550110000000,  0.449571010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.222650150000000,  0.222650150000000,  0.550069240000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.222650150000000,  0.777349850000000,  0.449930760000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.600581300000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.291681500000000,  0.708318500000000,  0.151539240000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.777349850000000,  0.777349850000000,  0.550069240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.219253120000000,  0.219253120000000,  0.150639580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.722449890000000,  0.277550110000000,  0.550428990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.600581300000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.780746880000000,  0.780746880000000,  0.150639580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.708318500000000,  0.291681500000000,  0.151539240000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.700464000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.296425150000000,  0.703574850000000,  0.750703130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 41    coordinates: [  0.203574850000000,  0.203574850000000,  0.749296870000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.799536000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.700464000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 44    coordinates: [  0.780746880000000,  0.219253120000000,  0.849360420000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 45    coordinates: [  0.796425150000000,  0.796425150000000,  0.749296870000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 46    coordinates: [  0.708318500000000,  0.708318500000000,  0.848460760000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 47    coordinates: [  0.703574850000000,  0.296425150000000,  0.750703130000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.899418700000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.799536000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 50    coordinates: [  0.277349850000000,  0.722650150000000,  0.949930760000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 51    coordinates: [  0.291681500000000,  0.291681500000000,  0.848460760000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 52    coordinates: [  0.222449890000000,  0.222449890000000,  0.949571010000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 53    coordinates: [  0.219253120000000,  0.780746880000000,  0.849360420000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.899418700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.777550110000000,  0.222449890000000,  0.050428990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 57    coordinates: [  0.777550110000000,  0.777550110000000,  0.949571010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 58    coordinates: [  0.722650150000000,  0.722650150000000,  0.050069240000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 59    coordinates: [  0.722650150000000,  0.277349850000000,  0.949930760000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.100581300000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 61    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 62    coordinates: [  0.791681500000000,  0.208318500000000,  0.651539240000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 63    coordinates: [  0.277349850000000,  0.277349850000000,  0.050069240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 64    coordinates: [  0.719253120000000,  0.719253120000000,  0.650639580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 65    coordinates: [  0.222449890000000,  0.777550110000000,  0.050428990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.500000000000000,  0.100581300000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 67    coordinates: [  0.280746880000000,  0.280746880000000,  0.650639580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 68    coordinates: [  0.208318500000000,  0.791681500000000,  0.651539240000000 ]    mass: 15.999400    reduced_to: 38  - symbol: Sr # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.399873800000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 70    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 70  - symbol: Sr # 71    coordinates: [  0.500000000000000,  0.500000000000000,  0.399350360000000 ]    mass: 87.620000    reduced_to: 71  - symbol: Sr # 72    coordinates: [  0.000000000000000,  0.000000000000000,  0.600126200000000 ]    mass: 87.620000    reduced_to: 72  - symbol: Sr # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 74    coordinates: [  0.500000000000000,  0.500000000000000,  0.600649640000000 ]    mass: 87.620000    reduced_to: 74  - symbol: Sr # 75    coordinates: [  0.500000000000000,  0.500000000000000,  0.899873800000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 70  - symbol: Sr # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.899350360000000 ]    mass: 87.620000    reduced_to: 71  - symbol: Sr # 78    coordinates: [  0.500000000000000,  0.500000000000000,  0.100126200000000 ]    mass: 87.620000    reduced_to: 72  - symbol: Sr # 79    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.100649640000000 ]    mass: 87.620000    reduced_to: 74  - symbol: Ti # 81    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 81  - symbol: Ti # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.449726440000000 ]    mass: 47.867000    reduced_to: 83  - symbol: Ti # 84    coordinates: [  0.000000000000000,  0.500000000000000,  0.349057790000000 ]    mass: 47.867000    reduced_to: 84  - symbol: Ti # 85    coordinates: [  0.500000000000000,  0.000000000000000,  0.550273560000000 ]    mass: 47.867000    reduced_to: 85  - symbol: Ti # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.449726440000000 ]    mass: 47.867000    reduced_to: 86  - symbol: Ti # 87    coordinates: [  0.500000000000000,  0.000000000000000,  0.349057790000000 ]    mass: 47.867000    reduced_to: 87  - symbol: Ti # 88    coordinates: [  0.500000000000000,  0.000000000000000,  0.150942210000000 ]    mass: 47.867000    reduced_to: 88  - symbol: Ti # 89    coordinates: [  0.000000000000000,  0.500000000000000,  0.550273560000000 ]    mass: 47.867000    reduced_to: 89  - symbol: Ti # 90    coordinates: [  0.000000000000000,  0.500000000000000,  0.150942210000000 ]    mass: 47.867000    reduced_to: 90  - symbol: Ti # 91    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 81  - symbol: Ti # 92    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 93    coordinates: [  0.500000000000000,  0.000000000000000,  0.949726440000000 ]    mass: 47.867000    reduced_to: 83  - symbol: Ti # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.849057790000000 ]    mass: 47.867000    reduced_to: 84  - symbol: Ti # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.050273560000000 ]    mass: 47.867000    reduced_to: 85  - symbol: Ti # 96    coordinates: [  0.000000000000000,  0.500000000000000,  0.949726440000000 ]    mass: 47.867000    reduced_to: 86  - symbol: Ti # 97    coordinates: [  0.000000000000000,  0.500000000000000,  0.849057790000000 ]    mass: 47.867000    reduced_to: 87  - symbol: Ti # 98    coordinates: [  0.000000000000000,  0.500000000000000,  0.650942210000000 ]    mass: 47.867000    reduced_to: 88  - symbol: Ti # 99    coordinates: [  0.500000000000000,  0.000000000000000,  0.050273560000000 ]    mass: 47.867000    reduced_to: 89  - symbol: Ti # 100    coordinates: [  0.500000000000000,  0.000000000000000,  0.650942210000000 ]    mass: 47.867000    reduced_to: 90displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0642139000000000,  0.0011478600000000, -0.0002111300000000 ]  - [   0.0032857100000000,  0.0000012300000000,  0.0000156400000000 ]  - [   0.0000036800000000,  0.0000007600000000, -0.0000157900000000 ]  - [   0.0000026500000000, -0.0000012700000000,  0.0000213100000000 ]  - [   0.0086334400000000,  0.0000459300000000,  0.0001197900000000 ]  - [  -0.0011511300000000, -0.0003915600000000, -0.0001223900000000 ]  - [   0.0000030500000000,  0.0000000300000000,  0.0001214200000000 ]  - [   0.0000030400000000, -0.0000000500000000, -0.0001167700000000 ]  - [  -0.0241827400000000, -0.0003912600000000,  0.0004295700000000 ]  - [  -0.0019534200000000,  0.0031507000000000, -0.0053603800000000 ]  - [   0.0063614700000000, -0.0015774300000000,  0.0026393300000000 ]  - 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